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- From: Sanjeev Kumar Gupta <skgupta.physics@gmail.com>
- To: forum@abinit.org
- Subject: [abinit-forum] negative phonon frequencies at gamma point
- Date: Thu, 17 Sep 2009 12:07:13 +0530
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---------- Forwarded message ----------
From: Sanjeev Kumar Gupta <skgupta.physics@gmail.com>
Date: 16 Sep 2009 10:59
Subject: Re: [abinit-forum] negative phonon frequencies at gamma point
To: aromero@qro.cinvestav.mx, forum@abinit.org
Dear Abinit User,
Thanking you very much for your nice suggestion, which i got from
ABINIT users/experts.
Now, I have two problem, first one is i did not got LO-TO separation
(may be it is showing mettalic nature, but this in not case) ( i do
not understand, when i put "rfelfd" then the program will terminate),
secondly my frequencies are ~2Thz order less from experimental data.
I am attaching my input file and log file with this mail.
Thanks in advance...
Regards
SANJEEV
2009/9/11 Sanjeev Kumar Gupta <skgupta.physics@gmail.com>
>
> Thank you sir for your suggestion.
> Here, I am attaching output file, and i am also doing as you suggested.
>
> kind regards
> SKG
> 2009/9/11 Aldo Humberto Romero <aromero@qro.cinvestav.mx>
>>
>>
>> It seems to me that still the systems is not well converged..
>> 0.25 GPa still is large... usually a good convergence should be
>> less than 0.01GPa.. but in any case, this is not too bad
>> and I do not think it is responsible for the problems you are
>> having.
>>
>> Now with respect to the LO-TO splitting, did you check the
>> splitting on the gamma calculation?.. you should start
>> from there... no looking directly at the phonon dispersion..
>>
>> On the other hand, when you plot the
>> DOS from anaddb, did you try to see what happen to small Q values?
>> let say (0.001, 0, 0) ... compare the values you get from the
>> anaddb calculation at Gamma with the ones you got from your
>> calculation... you will see the splitting (hopefully)...
>> could you send the output of the Gamma calculation? probably that
>> will help.
>>
>> regards
>>
>> -aldo.
>>
>>
>> -> == DATASET 14
>> -> ==================================================================
>> ->
>> ->
>> ->
>> -> Real(R)+Recip(G) space primitive vectors, cartesian coordinates
>> -> (Bohr,Bohr^-1):
>> ->
>> -> R(1)= 0.0000000 5.2250000 5.2250000 G(1)= -0.0956938 0.0956938
>> -> 0.0956938
>> ->
>> -> R(2)= 5.2250000 0.0000000 5.2250000 G(2)= 0.0956938 -0.0956938
>> -> 0.0956938
>> ->
>> -> R(3)= 5.2250000 5.2250000 0.0000000 G(3)= 0.0956938 0.0956938
>> -> -0.0956938
>> ->
>> -> Unit cell volume ucvol= 2.8529153E+02 bohr^3
>> ->
>> -> Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01
>> -> degrees
>> ->
>> ->
>> ->
>> -> getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
>> ->
>> -> ecut(hartree)= 50.000 => boxcut(ratio)= 2.04075
>> ->
>> ->
>> ->
>> ->
>> ->
>> -> Cartesian components of stress tensor (hartree/bohr^3)
>> ->
>> -> sigma(1 1)= 8.32143159E-06 sigma(3 2)= 0.00000000E+00
>> ->
>> -> sigma(2 2)= 8.32143159E-06 sigma(3 1)= 0.00000000E+00
>> ->
>> -> sigma(3 3)= 8.32143159E-06 sigma(2 1)= 0.00000000E+00
>> ->
>> ->
>> ->
>> ->
>> ->
>> -> -Cartesian components of stress tensor (GPa) [Pressure=
>> -> -2.4482E-01
>> -> GPa]
>> ->
>> -> - sigma(1 1)= 2.44824938E-01 sigma(3 2)= 0.00000000E+00
>> ->
>> -> - sigma(2 2)= 2.44824938E-01 sigma(3 1)= 0.00000000E+00
>> ->
>> -> - sigma(3 3)= 2.44824938E-01 sigma(2 1)= 0.00000000E+00
>> ->
>> ->
>> ->
>> ->
>> ->
>> ->
>> ================================================================================
>> ->
>> -> == DATASET 15
>> -> ==================================================================
>> ->
>> ->
>> ->
>> ->
>> ->
>> -> Real(R)+Recip(G) space primitive vectors, cartesian coordinates
>> -> (Bohr,Bohr^-1):
>> ->
>> -> R(1)= 0.0000000 5.2500000 5.2500000 G(1)= -0.0952381 0.0952381
>> -> 0.0952381
>> ->
>> -> R(2)= 5.2500000 0.0000000 5.2500000 G(2)= 0.0952381 -0.0952381
>> -> 0.0952381
>> ->
>> -> R(3)= 5.2500000 5.2500000 0.0000000 G(3)= 0.0952381 0.0952381
>> -> -0.0952381
>> ->
>> -> Unit cell volume ucvol= 2.8940625E+02 bohr^3
>> ->
>> -> Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01
>> -> degrees
>> ->
>> ->
>> ->
>> -> getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
>> ->
>> -> ecut(hartree)= 50.000 => boxcut(ratio)= 2.03103
>> ->
>> ->
>> ->
>> -> One thing more, when we plot the phonon dispersion curve for full BZ
>> using
>> -> anaddb code, then we got positive frequencies at gamma point but in
>> phonon
>> -> dispersion curve, we did not see any LO-TO separation, what will be
>> -> reason?,
>> -> One more, our frequencies are less in magnitude around 30 cm-1 less at
>> -> gamma
>> -> point as compared to experimental.
>> ->
>> -> At gamma, i got around 342 cm-1, but expt. is 365 cm-1 ..
>> ->
>> -> Your suggestion is welcomed.
>> -> kind regards
>> -> sanjeev
>> -> Kind
>> ->
>> -> 2009/9/11 Anglade Pierre-Matthieu <anglade@gmail.com>
>> ->
>> ->> > What is the final stress?
>> ->> Pressure= -8.5022E-01 GPa.
>> ->>
>> ->>
>> ->> --
>> ->> Pierre-Matthieu Anglade
>> ->>
>> ->
>> ->
>> ->
>> -> --
>> -> S. K. Gupta
>> -> PhD Candidate,
>> -> Dept. of Physics, Bhavnagar University.
>> -> Bhavnagar, 364 022., Gujarat, India.
>> ->
>>
>>
>> --
>>
>> Prof. Aldo Humberto Romero
>> CINVESTAV-Unidad Queretaro
>> Libramiento Norponiente 2000
>> CP 76230, Queretaro, QRO, Mexico
>> tel: 442 211 9909
>> fax: 442 211 9938
>>
>> email: aromero@qro.cinvestav.mx
>> aldorome@gmail.com
>> www: qro.cinvestav.mx/~aromero
>>
>
>
>
> --
> S. K. Gupta
> PhD Candidate,
> Dept. of Physics, Bhavnagar University.
> Bhavnagar, 364 022., Gujarat, India.
>
>
>
--
S. K. Gupta
PhD Candidate,
Dept. of Physics, Bhavnagar University.
Bhavnagar, 364 022., Gujarat, India.
--
S. K. Gupta
PhD Candidate,
Dept. of Physics, Bhavnagar University.
Bhavnagar, 364 022., Gujarat, India.
#test GaP phonons; ZB structure.
ndtset 32 udtset 8 4
qpt1? 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2? 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt3? 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt4? 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt5? 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt6? -2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt7? 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt8? -2.50000000E-01 5.00000000E-01 2.50000000E-01
acell 3*10.45
#DATASET 1 : SC run
prtden?1 1
kptopt?1 1
tolvrs?1 1.0d-18
nstep?1 80
#DATASET
# getwfk?2 -1
# iscf?2 -3 #this option is needed for ddk
# kptopt?2 2 #use time-reversal symmetry only for k points
# nqpt?2 0 #one wave vector will be specified
# rfelfd?2 2 #set for ddk wf's only
# rfdir?2 1 1 1 #full set of directions needed
# tolwfr?2 1.0d-20 #only wf convergence can be monitored here
#DATASET 2 : NSC run q-wavevector shift
iscf?2 -2
kptopt?2 2
rfphon?2 0
rfelfd?2 2
getwfk?2 -1
nqpt?2 0
getden?2 -1
tolvrs?2 0.0
tolwfr?2 1.0d-22
nstep?2 400
# qpt2 0.5d0 0.50d0 0.50d0
#DATASET 3 : q 0 0 0.5
getden?3 -2
getwfk?3 -1
iscf?3 -2
nqpt?3 1
# qpt?3 0.50d0 0.0d0 0.50d0
rfdir?3 1 1 1
tolwfr?3 1.0d-20
nstep?3 400
#DATASET 4 : phonon at 0.0 1 0.0
getddk?4 -2
getwfk?4 -2
getwfq?4 -1
nqpt?4 1
rfphon?4 1
rfatpol?4 1 2
rfdir?4 1 1 1
tolvrs?4 1.0d-3
nstep?4 24
#Common data****************
#test GaP crystal.
nbdbuf 0
ixc 11
kptopt 3
diemac 12.0
nshiftk 1
# shiftk 0.5 0.5 0.5
# 0.5 0.0 0.0
# 0.0 0.5 0.0
# 0.0 0.0 0.5
shiftk 0.0 0.0 0.0
ngkpt 4 4 4
tsmear 0.01
occopt 1
angdeg 90 90 90
ecut 10
ntime 30
spgroup 216
natom 2
nband 16
ntypat 2
typat 1 2
xred 3*0.00d0
3*0.250d0
znucl 31 15
nstep 80
brvltt -1
timopt 1
ABINIT
Give name for formatted input file:
GaP.in
Give name for formatted output file:
GaP.out
Give root name for generic input files:
GaPi
Give root name for generic output files:
GaPo
Give root name for generic temporary files:
GaP
isfile : WARNING -
Finds that output file GaP.out
already exists.
new name assigned:GaP.outA
isfile : WARNING -
Finds that output file GaP.outA
already exists.
new name assigned:GaP.outB
isfile : WARNING -
Finds that output file GaP.outB
already exists.
new name assigned:GaP.outC
isfile : WARNING -
Finds that output file GaP.outC
already exists.
new name assigned:GaP.outD
.Version 5.7.3 of ABINIT
.(sequential version, prepared for a i686_linux_gnu4.1 computer)
.Copyright (C) 1998-2009 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see
~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
.Starting date : Wed 16 Sep 2009.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
=== Build Information ===
Version : 5.7.3
Build target : i686_linux_gnu4.1
Build date : 20090813
=== Compiler Suite ===
C compiler : gnu4.1
CFLAGS : -g -O2
C++ compiler : gnu4.1
CXXFLAGS : -g -O2
Fortran compiler : gnu4.1
FCFLAGS : -g -ffree-line-length-none
FC_LDFLAGS :
=== Optimizations ===
Debug level : symbols
Optimization level : standard
Architecture : unknown_unknown
=== MPI ===
Parallel build : no
Parallel I/O : no
MPI CPPFLAGS :
=== Linear algebra ===
Library type : abinit
Use ScaLAPACK : no
=== Plug-ins ===
BigDFT : no
ETSF I/O : no
ETSF XC : no
FoX : no
NetCDF : no
Wannier90 : no
XMLF90 : no
=== Experimental features ===
Bindings : no
Error handlers : no
Exports : no
GW double-precision : no
Macroave build : yes
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- input file -> GaP.in
- output file -> GaP.outD
- root for input files -> GaPi
- root for output files -> GaPo
instrng : 95 lines of input have been read
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is
../../../../Psps_for_tests/31-Ga-3d.GGA.fhi
read the values zionpsp= 13.0 , pspcod= 6 , lmax= 3
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is
../../../../Psps_for_tests/15-P.GGA.fhi
read the values zionpsp= 5.0 , pspcod= 6 , lmax= 3
iofn2 : deduce mpsang = 4, n1xccc = 0.
invars1m : enter jdtset= 11
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
symkpt : found identity, with number 1
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 8 and mkmem = 8, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 8 and mkqmem = 8, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 8 and mk1mem = 8, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 12
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 36 and mkmem = 36, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 36 and mkqmem = 36, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 36 and mk1mem = 36, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 13
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 14
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 21
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
symkpt : found identity, with number 1
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 8 and mkmem = 8, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 8 and mkqmem = 8, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 8 and mk1mem = 8, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 22
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 36 and mkmem = 36, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 36 and mkqmem = 36, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 36 and mk1mem = 36, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 23
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 24
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 31
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
symkpt : found identity, with number 1
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 8 and mkmem = 8, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 8 and mkqmem = 8, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 8 and mk1mem = 8, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 32
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 36 and mkmem = 36, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 36 and mkqmem = 36, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 36 and mk1mem = 36, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 33
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 34
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 41
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
symkpt : found identity, with number 1
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 8 and mkmem = 8, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 8 and mkqmem = 8, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 8 and mk1mem = 8, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 42
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 36 and mkmem = 36, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 36 and mkqmem = 36, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 36 and mk1mem = 36, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 43
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 44
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 51
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
symkpt : found identity, with number 1
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 8 and mkmem = 8, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 8 and mkqmem = 8, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 8 and mk1mem = 8, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 52
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 36 and mkmem = 36, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 36 and mkqmem = 36, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 36 and mk1mem = 36, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 53
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 54
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 61
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
symkpt : found identity, with number 1
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 8 and mkmem = 8, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 8 and mkqmem = 8, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 8 and mk1mem = 8, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 62
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 36 and mkmem = 36, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 36 and mkqmem = 36, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 36 and mk1mem = 36, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 63
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 64
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 71
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
symkpt : found identity, with number 1
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 8 and mkmem = 8, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 8 and mkqmem = 8, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 8 and mk1mem = 8, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 72
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 36 and mkmem = 36, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 36 and mkqmem = 36, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 36 and mk1mem = 36, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 73
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 74
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 81
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
symkpt : found identity, with number 1
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 8 and mkmem = 8, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 8 and mkqmem = 8, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 8 and mk1mem = 8, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 82
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 36 and mkmem = 36, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 36 and mkqmem = 36, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 36 and mk1mem = 36, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 83
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in
core.
invars1 : w90nplot= 0
invars1m : enter jdtset= 84
ingeo : use angdeg to generate rprim.
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 3-axis
symaxes : the symmetry operation no. 3 is a 2-axis
symaxes : the symmetry operation no. 4 is a 2-axis
symplanes : the symmetry operation no. 5 is a mirror plane
symaxes : the symmetry operation no. 6 is a 3-axis
symaxes : the symmetry operation no. 7 is a 3-axis
symaxes : the symmetry operation no. 8 is a 3-axis
symplanes : the symmetry operation no. 9 is a mirror plane
symaxes : the symmetry operation no. 10 is a 2-axis
symplanes : the symmetry operation no. 11 is a mirror plane
symaxes : the symmetry operation no. 12 is a 3-axis
symspgr : the symmetry operation no. 13 is a -4 axis
symplanes : the symmetry operation no. 14 is a mirror plane
symspgr : the symmetry operation no. 15 is a -4 axis
symaxes : the symmetry operation no. 16 is a 3-axis
symaxes : the symmetry operation no. 17 is a 3-axis
symspgr : the symmetry operation no. 18 is a -4 axis
symaxes : the symmetry operation no. 19 is a 3-axis
symspgr : the symmetry operation no. 20 is a -4 axis
symplanes : the symmetry operation no. 21 is a mirror plane
symspgr : the symmetry operation no. 22 is a -4 axis
symspgr : the symmetry operation no. 23 is a -4 axis
symplanes : the symmetry operation no. 24 is a mirror plane
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 3-axis
symaxes : the symmetry operation no. 27 is a 2-axis
symaxes : the symmetry operation no. 28 is a 2_1-axis
symplanes : the symmetry operation no. 29 is a mirror plane
symaxes : the symmetry operation no. 30 is a 3-axis
symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 33 is a g plane
symaxes : the symmetry operation no. 34 is a 2_1-axis
symplanes : the symmetry operation no. 35 is a g plane
symaxes : the symmetry operation no. 36 is a 3-axis
symspgr : the symmetry operation no. 37 is a -4 axis
symplanes : the symmetry operation no. 38 is a g plane
symspgr : the symmetry operation no. 39 is a -4 axis
symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 41 is a 3-axis
symspgr : the symmetry operation no. 42 is a -4 axis
symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 44 is a -4 axis
symplanes : the symmetry operation no. 45 is a g plane
symspgr : the symmetry operation no. 46 is a -4 axis
symspgr : the symmetry operation no. 47 is a -4 axis
symplanes : the symmetry operation no. 48 is a g plane
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2-axis
symplanes : the symmetry operation no. 53 is a g plane
symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 56 is a 3-axis
symplanes : the symmetry operation no. 57 is a g plane
symaxes : the symmetry operation no. 58 is a 2_1-axis
symplanes : the symmetry operation no. 59 is a g plane
symaxes : the symmetry operation no. 60 is a 3-axis
symspgr : the symmetry operation no. 61 is a -4 axis
symplanes : the symmetry operation no. 62 is a g plane
symspgr : the symmetry operation no. 63 is a -4 axis
symaxes : the symmetry operation no. 64 is a 3-axis
symaxes : the symmetry operation no. 65 is a 3-axis
symspgr : the symmetry operation no. 66 is a -4 axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 68 is a -4 axis
symplanes : the symmetry operation no. 69 is a mirror plane
symspgr : the symmetry operation no. 70 is a -4 axis
symspgr : the symmetry operation no. 71 is a -4 axis
symplanes : the symmetry operation no. 72 is a g plane
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 3-axis
symaxes : the symmetry operation no. 75 is a 2_1-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symaxes : the symmetry operation no. 78 is a 3-axis
symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 80 is a 3-axis
symplanes : the symmetry operation no. 81 is a g plane
symaxes : the symmetry operation no. 82 is a 2-axis
symplanes : the symmetry operation no. 83 is a g plane
symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 85 is a -4 axis
symplanes : the symmetry operation no. 86 is a mirror plane
symspgr : the symmetry operation no. 87 is a -4 axis
symaxes : the symmetry operation no. 88 is a 3-axis
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 90 is a -4 axis
symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis
symspgr : the symmetry operation no. 92 is a -4 axis
symplanes : the symmetry operation no. 93 is a g plane
symspgr : the symmetry operation no. 94 is a -4 axis
symspgr : the symmetry operation no. 95 is a -4 axis
symplanes : the symmetry operation no. 96 is a g plane
symspgr : spgroup= 216 F-4 3 m (=Td^2)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in
core.
invars1 : w90nplot= 0
DATASET 11 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 7 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 16 mffmem =
1
P mgfft = 24 mkmem = 8 mpssoang= 4 mpw =
444
mqgrid = 3001 natom = 2 nfft = 13824 nkpt =
8
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 5.894 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.869 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 1.6895 MBytes.
memana : allocated an array of 1.690 Mbytes, for testing purposes.
memana : allocated 5.894 Mbytes, for testing purposes.
The job will continue.
DATASET 12 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 1 + TimeReversal preserves q
symq3 : found symmetry 2 preserves q
symq3 : found symmetry 2 + TimeReversal preserves q
symq3 : found symmetry 3 preserves q
symq3 : found symmetry 3 + TimeReversal preserves q
symq3 : found symmetry 4 preserves q
symq3 : found symmetry 4 + TimeReversal preserves q
symq3 : found symmetry 5 preserves q
symq3 : found symmetry 5 + TimeReversal preserves q
symq3 : found symmetry 6 preserves q
symq3 : found symmetry 6 + TimeReversal preserves q
symq3 : found symmetry 7 preserves q
symq3 : found symmetry 7 + TimeReversal preserves q
symq3 : found symmetry 8 preserves q
symq3 : found symmetry 8 + TimeReversal preserves q
symq3 : found symmetry 9 preserves q
symq3 : found symmetry 9 + TimeReversal preserves q
symq3 : found symmetry 10 preserves q
symq3 : found symmetry 10 + TimeReversal preserves q
symq3 : found symmetry 11 preserves q
symq3 : found symmetry 11 + TimeReversal preserves q
symq3 : found symmetry 12 preserves q
symq3 : found symmetry 12 + TimeReversal preserves q
symq3 : found symmetry 13 preserves q
symq3 : found symmetry 13 + TimeReversal preserves q
symq3 : found symmetry 14 preserves q
symq3 : found symmetry 14 + TimeReversal preserves q
symq3 : found symmetry 15 preserves q
symq3 : found symmetry 15 + TimeReversal preserves q
symq3 : found symmetry 16 preserves q
symq3 : found symmetry 16 + TimeReversal preserves q
symq3 : found symmetry 17 preserves q
symq3 : found symmetry 17 + TimeReversal preserves q
symq3 : found symmetry 18 preserves q
symq3 : found symmetry 18 + TimeReversal preserves q
symq3 : found symmetry 19 preserves q
symq3 : found symmetry 19 + TimeReversal preserves q
symq3 : found symmetry 20 preserves q
symq3 : found symmetry 20 + TimeReversal preserves q
symq3 : found symmetry 21 preserves q
symq3 : found symmetry 21 + TimeReversal preserves q
symq3 : found symmetry 22 preserves q
symq3 : found symmetry 22 + TimeReversal preserves q
symq3 : found symmetry 23 preserves q
symq3 : found symmetry 23 + TimeReversal preserves q
symq3 : found symmetry 24 preserves q
symq3 : found symmetry 24 + TimeReversal preserves q
symq3 : able to use time-reversal symmetry.
(except for gamma, not yet able to use time-reversal symmetry)
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 12 (RF).
intxc = 0 iscf = -3 xclevel = 2 lmnmax =
4
lnmax = 4 mband = 16 mffmem = 1 mgfft =
24
P mkmem = 36 mkqmem = 36 mk1mem = 36 mpssoang=
4
mpw = 444 mqgrid = 3001 natom = 2 nfft =
13824
nkpt = 36 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 15.889 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 3.904 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 3.9043 MBytes.
memana : allocated an array of 3.904 Mbytes, for testing purposes.
memana : allocated 15.889 Mbytes, for testing purposes.
The job will continue.
DATASET 13 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 13.
intxc = 0 ionmov = 0 iscf = -2 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 16 mffmem =
1
P mgfft = 24 mkmem = 64 mpssoang= 4 mpw =
444
mqgrid = 3001 natom = 2 nfft = 13824 nkpt =
64
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 10.476 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 6.940 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 6.9395 MBytes.
memana : allocated an array of 6.940 Mbytes, for testing purposes.
memana : allocated 10.476 Mbytes, for testing purposes.
The job will continue.
DATASET 14 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 1 + TimeReversal preserves q
symq3 : found symmetry 2 preserves q
symq3 : found symmetry 2 + TimeReversal preserves q
symq3 : found symmetry 3 preserves q
symq3 : found symmetry 3 + TimeReversal preserves q
symq3 : found symmetry 4 preserves q
symq3 : found symmetry 4 + TimeReversal preserves q
symq3 : found symmetry 5 preserves q
symq3 : found symmetry 5 + TimeReversal preserves q
symq3 : found symmetry 6 preserves q
symq3 : found symmetry 6 + TimeReversal preserves q
symq3 : found symmetry 7 preserves q
symq3 : found symmetry 7 + TimeReversal preserves q
symq3 : found symmetry 8 preserves q
symq3 : found symmetry 8 + TimeReversal preserves q
symq3 : found symmetry 9 preserves q
symq3 : found symmetry 9 + TimeReversal preserves q
symq3 : found symmetry 10 preserves q
symq3 : found symmetry 10 + TimeReversal preserves q
symq3 : found symmetry 11 preserves q
symq3 : found symmetry 11 + TimeReversal preserves q
symq3 : found symmetry 12 preserves q
symq3 : found symmetry 12 + TimeReversal preserves q
symq3 : found symmetry 13 preserves q
symq3 : found symmetry 13 + TimeReversal preserves q
symq3 : found symmetry 14 preserves q
symq3 : found symmetry 14 + TimeReversal preserves q
symq3 : found symmetry 15 preserves q
symq3 : found symmetry 15 + TimeReversal preserves q
symq3 : found symmetry 16 preserves q
symq3 : found symmetry 16 + TimeReversal preserves q
symq3 : found symmetry 17 preserves q
symq3 : found symmetry 17 + TimeReversal preserves q
symq3 : found symmetry 18 preserves q
symq3 : found symmetry 18 + TimeReversal preserves q
symq3 : found symmetry 19 preserves q
symq3 : found symmetry 19 + TimeReversal preserves q
symq3 : found symmetry 20 preserves q
symq3 : found symmetry 20 + TimeReversal preserves q
symq3 : found symmetry 21 preserves q
symq3 : found symmetry 21 + TimeReversal preserves q
symq3 : found symmetry 22 preserves q
symq3 : found symmetry 22 + TimeReversal preserves q
symq3 : found symmetry 23 preserves q
symq3 : found symmetry 23 + TimeReversal preserves q
symq3 : found symmetry 24 preserves q
symq3 : found symmetry 24 + TimeReversal preserves q
symq3 : able to use time-reversal symmetry.
(except for gamma, not yet able to use time-reversal symmetry)
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 14 (RF).
intxc = 0 iscf = 7 xclevel = 2 lmnmax =
4
lnmax = 4 mband = 16 mffmem = 1 mgfft =
24
P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang=
4
mpw = 444 mqgrid = 3001 natom = 2 nfft =
13824
nkpt = 64 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 25.526 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 6.940 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 6.9395 MBytes.
memana : allocated an array of 6.940 Mbytes, for testing purposes.
memana : allocated 25.526 Mbytes, for testing purposes.
The job will continue.
DATASET 21 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 0 iscf = 7 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 16 mffmem =
1
P mgfft = 24 mkmem = 8 mpssoang= 4 mpw =
444
mqgrid = 3001 natom = 2 nfft = 13824 nkpt =
8
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 5.894 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.869 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 1.6895 MBytes.
memana : allocated an array of 1.690 Mbytes, for testing purposes.
memana : allocated 5.894 Mbytes, for testing purposes.
The job will continue.
DATASET 22 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 1 + TimeReversal preserves q
symq3 : found symmetry 2 preserves q
symq3 : found symmetry 2 + TimeReversal preserves q
symq3 : found symmetry 3 preserves q
symq3 : found symmetry 3 + TimeReversal preserves q
symq3 : found symmetry 4 preserves q
symq3 : found symmetry 4 + TimeReversal preserves q
symq3 : found symmetry 5 preserves q
symq3 : found symmetry 5 + TimeReversal preserves q
symq3 : found symmetry 6 preserves q
symq3 : found symmetry 6 + TimeReversal preserves q
symq3 : found symmetry 7 preserves q
symq3 : found symmetry 7 + TimeReversal preserves q
symq3 : found symmetry 8 preserves q
symq3 : found symmetry 8 + TimeReversal preserves q
symq3 : found symmetry 9 preserves q
symq3 : found symmetry 9 + TimeReversal preserves q
symq3 : found symmetry 10 preserves q
symq3 : found symmetry 10 + TimeReversal preserves q
symq3 : found symmetry 11 preserves q
symq3 : found symmetry 11 + TimeReversal preserves q
symq3 : found symmetry 12 preserves q
symq3 : found symmetry 12 + TimeReversal preserves q
symq3 : found symmetry 13 preserves q
symq3 : found symmetry 13 + TimeReversal preserves q
symq3 : found symmetry 14 preserves q
symq3 : found symmetry 14 + TimeReversal preserves q
symq3 : found symmetry 15 preserves q
symq3 : found symmetry 15 + TimeReversal preserves q
symq3 : found symmetry 16 preserves q
symq3 : found symmetry 16 + TimeReversal preserves q
symq3 : found symmetry 17 preserves q
symq3 : found symmetry 17 + TimeReversal preserves q
symq3 : found symmetry 18 preserves q
symq3 : found symmetry 18 + TimeReversal preserves q
symq3 : found symmetry 19 preserves q
symq3 : found symmetry 19 + TimeReversal preserves q
symq3 : found symmetry 20 preserves q
symq3 : found symmetry 20 + TimeReversal preserves q
symq3 : found symmetry 21 preserves q
symq3 : found symmetry 21 + TimeReversal preserves q
symq3 : found symmetry 22 preserves q
symq3 : found symmetry 22 + TimeReversal preserves q
symq3 : found symmetry 23 preserves q
symq3 : found symmetry 23 + TimeReversal preserves q
symq3 : found symmetry 24 preserves q
symq3 : found symmetry 24 + TimeReversal preserves q
symq3 : able to use time-reversal symmetry.
(except for gamma, not yet able to use time-reversal symmetry)
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 22 (RF).
intxc = 0 iscf = -3 xclevel = 2 lmnmax =
4
lnmax = 4 mband = 16 mffmem = 1 mgfft =
24
P mkmem = 36 mkqmem = 36 mk1mem = 36 mpssoang=
4
mpw = 444 mqgrid = 3001 natom = 2 nfft =
13824
nkpt = 36 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 15.889 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 3.904 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 3.9043 MBytes.
memana : allocated an array of 3.904 Mbytes, for testing purposes.
memana : allocated 15.889 Mbytes, for testing purposes.
The job will continue.
DATASET 23 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 3 1 2
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 23.
intxc = 0 ionmov = 0 iscf = -2 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 16 mffmem =
1
P mgfft = 24 mkmem = 64 mpssoang= 4 mpw =
444
mqgrid = 3001 natom = 2 nfft = 13824 nkpt =
64
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 10.476 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 6.940 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 6.9395 MBytes.
memana : allocated an array of 6.940 Mbytes, for testing purposes.
memana : allocated 10.476 Mbytes, for testing purposes.
The job will continue.
DATASET 24 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 8 preserves q
symq3 : found symmetry 11 preserves q
symq3 : found symmetry 14 preserves q
symq3 : found symmetry 16 preserves q
symq3 : found symmetry 21 preserves q
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 24 (RF).
intxc = 0 iscf = 7 xclevel = 2 lmnmax =
4
lnmax = 4 mband = 16 mffmem = 1 mgfft =
24
P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang=
4
mpw = 444 mqgrid = 3001 natom = 2 nfft =
13824
nkpt = 64 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 26.283 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 6.940 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 6.9395 MBytes.
memana : allocated an array of 6.940 Mbytes, for testing purposes.
memana : allocated 26.283 Mbytes, for testing purposes.
The job will continue.
DATASET 31 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 31.
intxc = 0 ionmov = 0 iscf = 7 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 16 mffmem =
1
P mgfft = 24 mkmem = 8 mpssoang= 4 mpw =
444
mqgrid = 3001 natom = 2 nfft = 13824 nkpt =
8
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 5.894 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.869 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 1.6895 MBytes.
memana : allocated an array of 1.690 Mbytes, for testing purposes.
memana : allocated 5.894 Mbytes, for testing purposes.
The job will continue.
DATASET 32 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 1 + TimeReversal preserves q
symq3 : found symmetry 2 preserves q
symq3 : found symmetry 2 + TimeReversal preserves q
symq3 : found symmetry 3 preserves q
symq3 : found symmetry 3 + TimeReversal preserves q
symq3 : found symmetry 4 preserves q
symq3 : found symmetry 4 + TimeReversal preserves q
symq3 : found symmetry 5 preserves q
symq3 : found symmetry 5 + TimeReversal preserves q
symq3 : found symmetry 6 preserves q
symq3 : found symmetry 6 + TimeReversal preserves q
symq3 : found symmetry 7 preserves q
symq3 : found symmetry 7 + TimeReversal preserves q
symq3 : found symmetry 8 preserves q
symq3 : found symmetry 8 + TimeReversal preserves q
symq3 : found symmetry 9 preserves q
symq3 : found symmetry 9 + TimeReversal preserves q
symq3 : found symmetry 10 preserves q
symq3 : found symmetry 10 + TimeReversal preserves q
symq3 : found symmetry 11 preserves q
symq3 : found symmetry 11 + TimeReversal preserves q
symq3 : found symmetry 12 preserves q
symq3 : found symmetry 12 + TimeReversal preserves q
symq3 : found symmetry 13 preserves q
symq3 : found symmetry 13 + TimeReversal preserves q
symq3 : found symmetry 14 preserves q
symq3 : found symmetry 14 + TimeReversal preserves q
symq3 : found symmetry 15 preserves q
symq3 : found symmetry 15 + TimeReversal preserves q
symq3 : found symmetry 16 preserves q
symq3 : found symmetry 16 + TimeReversal preserves q
symq3 : found symmetry 17 preserves q
symq3 : found symmetry 17 + TimeReversal preserves q
symq3 : found symmetry 18 preserves q
symq3 : found symmetry 18 + TimeReversal preserves q
symq3 : found symmetry 19 preserves q
symq3 : found symmetry 19 + TimeReversal preserves q
symq3 : found symmetry 20 preserves q
symq3 : found symmetry 20 + TimeReversal preserves q
symq3 : found symmetry 21 preserves q
symq3 : found symmetry 21 + TimeReversal preserves q
symq3 : found symmetry 22 preserves q
symq3 : found symmetry 22 + TimeReversal preserves q
symq3 : found symmetry 23 preserves q
symq3 : found symmetry 23 + TimeReversal preserves q
symq3 : found symmetry 24 preserves q
symq3 : found symmetry 24 + TimeReversal preserves q
symq3 : able to use time-reversal symmetry.
(except for gamma, not yet able to use time-reversal symmetry)
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 32 (RF).
intxc = 0 iscf = -3 xclevel = 2 lmnmax =
4
lnmax = 4 mband = 16 mffmem = 1 mgfft =
24
P mkmem = 36 mkqmem = 36 mk1mem = 36 mpssoang=
4
mpw = 444 mqgrid = 3001 natom = 2 nfft =
13824
nkpt = 36 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 15.889 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 3.904 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 3.9043 MBytes.
memana : allocated an array of 3.904 Mbytes, for testing purposes.
memana : allocated 15.889 Mbytes, for testing purposes.
The job will continue.
DATASET 33 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 7
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 33.
intxc = 0 ionmov = 0 iscf = -2 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 16 mffmem =
1
P mgfft = 24 mkmem = 64 mpssoang= 4 mpw =
444
mqgrid = 3001 natom = 2 nfft = 13824 nkpt =
64
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 10.476 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 6.940 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 6.9395 MBytes.
memana : allocated an array of 6.940 Mbytes, for testing purposes.
memana : allocated 10.476 Mbytes, for testing purposes.
The job will continue.
DATASET 34 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 3 preserves q
symq3 : found symmetry 4 + TimeReversal preserves q
symq3 : found symmetry 5 preserves q
symq3 : found symmetry 10 + TimeReversal preserves q
symq3 : found symmetry 11 preserves q
symq3 : found symmetry 13 + TimeReversal preserves q
symq3 : found symmetry 15 + TimeReversal preserves q
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 34 (RF).
intxc = 0 iscf = 7 xclevel = 2 lmnmax =
4
lnmax = 4 mband = 16 mffmem = 1 mgfft =
24
P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang=
4
mpw = 444 mqgrid = 3001 natom = 2 nfft =
13824
nkpt = 64 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 26.283 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 6.940 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 6.9395 MBytes.
memana : allocated an array of 6.940 Mbytes, for testing purposes.
memana : allocated 26.283 Mbytes, for testing purposes.
The job will continue.
DATASET 41 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 41.
intxc = 0 ionmov = 0 iscf = 7 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 16 mffmem =
1
P mgfft = 24 mkmem = 8 mpssoang= 4 mpw =
444
mqgrid = 3001 natom = 2 nfft = 13824 nkpt =
8
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 5.894 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.869 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 1.6895 MBytes.
memana : allocated an array of 1.690 Mbytes, for testing purposes.
memana : allocated 5.894 Mbytes, for testing purposes.
The job will continue.
DATASET 42 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 1 + TimeReversal preserves q
symq3 : found symmetry 2 preserves q
symq3 : found symmetry 2 + TimeReversal preserves q
symq3 : found symmetry 3 preserves q
symq3 : found symmetry 3 + TimeReversal preserves q
symq3 : found symmetry 4 preserves q
symq3 : found symmetry 4 + TimeReversal preserves q
symq3 : found symmetry 5 preserves q
symq3 : found symmetry 5 + TimeReversal preserves q
symq3 : found symmetry 6 preserves q
symq3 : found symmetry 6 + TimeReversal preserves q
symq3 : found symmetry 7 preserves q
symq3 : found symmetry 7 + TimeReversal preserves q
symq3 : found symmetry 8 preserves q
symq3 : found symmetry 8 + TimeReversal preserves q
symq3 : found symmetry 9 preserves q
symq3 : found symmetry 9 + TimeReversal preserves q
symq3 : found symmetry 10 preserves q
symq3 : found symmetry 10 + TimeReversal preserves q
symq3 : found symmetry 11 preserves q
symq3 : found symmetry 11 + TimeReversal preserves q
symq3 : found symmetry 12 preserves q
symq3 : found symmetry 12 + TimeReversal preserves q
symq3 : found symmetry 13 preserves q
symq3 : found symmetry 13 + TimeReversal preserves q
symq3 : found symmetry 14 preserves q
symq3 : found symmetry 14 + TimeReversal preserves q
symq3 : found symmetry 15 preserves q
symq3 : found symmetry 15 + TimeReversal preserves q
symq3 : found symmetry 16 preserves q
symq3 : found symmetry 16 + TimeReversal preserves q
symq3 : found symmetry 17 preserves q
symq3 : found symmetry 17 + TimeReversal preserves q
symq3 : found symmetry 18 preserves q
symq3 : found symmetry 18 + TimeReversal preserves q
symq3 : found symmetry 19 preserves q
symq3 : found symmetry 19 + TimeReversal preserves q
symq3 : found symmetry 20 preserves q
symq3 : found symmetry 20 + TimeReversal preserves q
symq3 : found symmetry 21 preserves q
symq3 : found symmetry 21 + TimeReversal preserves q
symq3 : found symmetry 22 preserves q
symq3 : found symmetry 22 + TimeReversal preserves q
symq3 : found symmetry 23 preserves q
symq3 : found symmetry 23 + TimeReversal preserves q
symq3 : found symmetry 24 preserves q
symq3 : found symmetry 24 + TimeReversal preserves q
symq3 : able to use time-reversal symmetry.
(except for gamma, not yet able to use time-reversal symmetry)
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 42 (RF).
intxc = 0 iscf = -3 xclevel = 2 lmnmax =
4
lnmax = 4 mband = 16 mffmem = 1 mgfft =
24
P mkmem = 36 mkqmem = 36 mk1mem = 36 mpssoang=
4
mpw = 444 mqgrid = 3001 natom = 2 nfft =
13824
nkpt = 36 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 15.889 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 3.904 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 3.9043 MBytes.
memana : allocated an array of 3.904 Mbytes, for testing purposes.
memana : allocated 15.889 Mbytes, for testing purposes.
The job will continue.
DATASET 43 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 3 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 43.
intxc = 0 ionmov = 0 iscf = -2 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 16 mffmem =
1
P mgfft = 24 mkmem = 64 mpssoang= 4 mpw =
444
mqgrid = 3001 natom = 2 nfft = 13824 nkpt =
64
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 10.476 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 6.940 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 6.9395 MBytes.
memana : allocated an array of 6.940 Mbytes, for testing purposes.
memana : allocated 10.476 Mbytes, for testing purposes.
The job will continue.
DATASET 44 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 1 + TimeReversal preserves q
symq3 : found symmetry 8 preserves q
symq3 : found symmetry 8 + TimeReversal preserves q
symq3 : found symmetry 11 preserves q
symq3 : found symmetry 11 + TimeReversal preserves q
symq3 : found symmetry 14 preserves q
symq3 : found symmetry 14 + TimeReversal preserves q
symq3 : found symmetry 16 preserves q
symq3 : found symmetry 16 + TimeReversal preserves q
symq3 : found symmetry 21 preserves q
symq3 : found symmetry 21 + TimeReversal preserves q
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 44 (RF).
intxc = 0 iscf = 7 xclevel = 2 lmnmax =
4
lnmax = 4 mband = 16 mffmem = 1 mgfft =
24
P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang=
4
mpw = 444 mqgrid = 3001 natom = 2 nfft =
13824
nkpt = 64 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 26.283 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 6.940 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 6.9395 MBytes.
memana : allocated an array of 6.940 Mbytes, for testing purposes.
memana : allocated 26.283 Mbytes, for testing purposes.
The job will continue.
DATASET 51 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 51.
intxc = 0 ionmov = 0 iscf = 7 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 16 mffmem =
1
P mgfft = 24 mkmem = 8 mpssoang= 4 mpw =
444
mqgrid = 3001 natom = 2 nfft = 13824 nkpt =
8
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 5.894 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.869 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 1.6895 MBytes.
memana : allocated an array of 1.690 Mbytes, for testing purposes.
memana : allocated 5.894 Mbytes, for testing purposes.
The job will continue.
DATASET 52 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 1 + TimeReversal preserves q
symq3 : found symmetry 2 preserves q
symq3 : found symmetry 2 + TimeReversal preserves q
symq3 : found symmetry 3 preserves q
symq3 : found symmetry 3 + TimeReversal preserves q
symq3 : found symmetry 4 preserves q
symq3 : found symmetry 4 + TimeReversal preserves q
symq3 : found symmetry 5 preserves q
symq3 : found symmetry 5 + TimeReversal preserves q
symq3 : found symmetry 6 preserves q
symq3 : found symmetry 6 + TimeReversal preserves q
symq3 : found symmetry 7 preserves q
symq3 : found symmetry 7 + TimeReversal preserves q
symq3 : found symmetry 8 preserves q
symq3 : found symmetry 8 + TimeReversal preserves q
symq3 : found symmetry 9 preserves q
symq3 : found symmetry 9 + TimeReversal preserves q
symq3 : found symmetry 10 preserves q
symq3 : found symmetry 10 + TimeReversal preserves q
symq3 : found symmetry 11 preserves q
symq3 : found symmetry 11 + TimeReversal preserves q
symq3 : found symmetry 12 preserves q
symq3 : found symmetry 12 + TimeReversal preserves q
symq3 : found symmetry 13 preserves q
symq3 : found symmetry 13 + TimeReversal preserves q
symq3 : found symmetry 14 preserves q
symq3 : found symmetry 14 + TimeReversal preserves q
symq3 : found symmetry 15 preserves q
symq3 : found symmetry 15 + TimeReversal preserves q
symq3 : found symmetry 16 preserves q
symq3 : found symmetry 16 + TimeReversal preserves q
symq3 : found symmetry 17 preserves q
symq3 : found symmetry 17 + TimeReversal preserves q
symq3 : found symmetry 18 preserves q
symq3 : found symmetry 18 + TimeReversal preserves q
symq3 : found symmetry 19 preserves q
symq3 : found symmetry 19 + TimeReversal preserves q
symq3 : found symmetry 20 preserves q
symq3 : found symmetry 20 + TimeReversal preserves q
symq3 : found symmetry 21 preserves q
symq3 : found symmetry 21 + TimeReversal preserves q
symq3 : found symmetry 22 preserves q
symq3 : found symmetry 22 + TimeReversal preserves q
symq3 : found symmetry 23 preserves q
symq3 : found symmetry 23 + TimeReversal preserves q
symq3 : found symmetry 24 preserves q
symq3 : found symmetry 24 + TimeReversal preserves q
symq3 : able to use time-reversal symmetry.
(except for gamma, not yet able to use time-reversal symmetry)
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 52 (RF).
intxc = 0 iscf = -3 xclevel = 2 lmnmax =
4
lnmax = 4 mband = 16 mffmem = 1 mgfft =
24
P mkmem = 36 mkqmem = 36 mk1mem = 36 mpssoang=
4
mpw = 444 mqgrid = 3001 natom = 2 nfft =
13824
nkpt = 36 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 15.889 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 3.904 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 3.9043 MBytes.
memana : allocated an array of 3.904 Mbytes, for testing purposes.
memana : allocated 15.889 Mbytes, for testing purposes.
The job will continue.
DATASET 53 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
7 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 53.
intxc = 0 ionmov = 0 iscf = -2 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 16 mffmem =
1
P mgfft = 24 mkmem = 64 mpssoang= 4 mpw =
444
mqgrid = 3001 natom = 2 nfft = 13824 nkpt =
64
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 10.476 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 6.940 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 6.9395 MBytes.
memana : allocated an array of 6.940 Mbytes, for testing purposes.
memana : allocated 10.476 Mbytes, for testing purposes.
The job will continue.
DATASET 54 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 11 preserves q
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 54 (RF).
intxc = 0 iscf = 7 xclevel = 2 lmnmax =
4
lnmax = 4 mband = 16 mffmem = 1 mgfft =
24
P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang=
4
mpw = 444 mqgrid = 3001 natom = 2 nfft =
13824
nkpt = 64 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 26.283 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 6.940 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 6.9395 MBytes.
memana : allocated an array of 6.940 Mbytes, for testing purposes.
memana : allocated 26.283 Mbytes, for testing purposes.
The job will continue.
DATASET 61 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 61.
intxc = 0 ionmov = 0 iscf = 7 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 16 mffmem =
1
P mgfft = 24 mkmem = 8 mpssoang= 4 mpw =
444
mqgrid = 3001 natom = 2 nfft = 13824 nkpt =
8
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 5.894 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.869 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 1.6895 MBytes.
memana : allocated an array of 1.690 Mbytes, for testing purposes.
memana : allocated 5.894 Mbytes, for testing purposes.
The job will continue.
DATASET 62 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 1 + TimeReversal preserves q
symq3 : found symmetry 2 preserves q
symq3 : found symmetry 2 + TimeReversal preserves q
symq3 : found symmetry 3 preserves q
symq3 : found symmetry 3 + TimeReversal preserves q
symq3 : found symmetry 4 preserves q
symq3 : found symmetry 4 + TimeReversal preserves q
symq3 : found symmetry 5 preserves q
symq3 : found symmetry 5 + TimeReversal preserves q
symq3 : found symmetry 6 preserves q
symq3 : found symmetry 6 + TimeReversal preserves q
symq3 : found symmetry 7 preserves q
symq3 : found symmetry 7 + TimeReversal preserves q
symq3 : found symmetry 8 preserves q
symq3 : found symmetry 8 + TimeReversal preserves q
symq3 : found symmetry 9 preserves q
symq3 : found symmetry 9 + TimeReversal preserves q
symq3 : found symmetry 10 preserves q
symq3 : found symmetry 10 + TimeReversal preserves q
symq3 : found symmetry 11 preserves q
symq3 : found symmetry 11 + TimeReversal preserves q
symq3 : found symmetry 12 preserves q
symq3 : found symmetry 12 + TimeReversal preserves q
symq3 : found symmetry 13 preserves q
symq3 : found symmetry 13 + TimeReversal preserves q
symq3 : found symmetry 14 preserves q
symq3 : found symmetry 14 + TimeReversal preserves q
symq3 : found symmetry 15 preserves q
symq3 : found symmetry 15 + TimeReversal preserves q
symq3 : found symmetry 16 preserves q
symq3 : found symmetry 16 + TimeReversal preserves q
symq3 : found symmetry 17 preserves q
symq3 : found symmetry 17 + TimeReversal preserves q
symq3 : found symmetry 18 preserves q
symq3 : found symmetry 18 + TimeReversal preserves q
symq3 : found symmetry 19 preserves q
symq3 : found symmetry 19 + TimeReversal preserves q
symq3 : found symmetry 20 preserves q
symq3 : found symmetry 20 + TimeReversal preserves q
symq3 : found symmetry 21 preserves q
symq3 : found symmetry 21 + TimeReversal preserves q
symq3 : found symmetry 22 preserves q
symq3 : found symmetry 22 + TimeReversal preserves q
symq3 : found symmetry 23 preserves q
symq3 : found symmetry 23 + TimeReversal preserves q
symq3 : found symmetry 24 preserves q
symq3 : found symmetry 24 + TimeReversal preserves q
symq3 : able to use time-reversal symmetry.
(except for gamma, not yet able to use time-reversal symmetry)
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 62 (RF).
intxc = 0 iscf = -3 xclevel = 2 lmnmax =
4
lnmax = 4 mband = 16 mffmem = 1 mgfft =
24
P mkmem = 36 mkqmem = 36 mk1mem = 36 mpssoang=
4
mpw = 444 mqgrid = 3001 natom = 2 nfft =
13824
nkpt = 36 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 15.889 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 3.904 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 3.9043 MBytes.
memana : allocated an array of 3.904 Mbytes, for testing purposes.
memana : allocated 15.889 Mbytes, for testing purposes.
The job will continue.
DATASET 63 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 6
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 63.
intxc = 0 ionmov = 0 iscf = -2 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 16 mffmem =
1
P mgfft = 24 mkmem = 64 mpssoang= 4 mpw =
444
mqgrid = 3001 natom = 2 nfft = 13824 nkpt =
64
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 10.476 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 6.940 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 6.9395 MBytes.
memana : allocated an array of 6.940 Mbytes, for testing purposes.
memana : allocated 10.476 Mbytes, for testing purposes.
The job will continue.
DATASET 64 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 3 + TimeReversal preserves q
symq3 : found symmetry 5 + TimeReversal preserves q
symq3 : found symmetry 11 preserves q
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 64 (RF).
intxc = 0 iscf = 7 xclevel = 2 lmnmax =
4
lnmax = 4 mband = 16 mffmem = 1 mgfft =
24
P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang=
4
mpw = 444 mqgrid = 3001 natom = 2 nfft =
13824
nkpt = 64 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 26.283 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 6.940 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 6.9395 MBytes.
memana : allocated an array of 6.940 Mbytes, for testing purposes.
memana : allocated 26.283 Mbytes, for testing purposes.
The job will continue.
DATASET 71 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 71.
intxc = 0 ionmov = 0 iscf = 7 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 16 mffmem =
1
P mgfft = 24 mkmem = 8 mpssoang= 4 mpw =
444
mqgrid = 3001 natom = 2 nfft = 13824 nkpt =
8
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 5.894 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.869 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 1.6895 MBytes.
memana : allocated an array of 1.690 Mbytes, for testing purposes.
memana : allocated 5.894 Mbytes, for testing purposes.
The job will continue.
DATASET 72 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 1 + TimeReversal preserves q
symq3 : found symmetry 2 preserves q
symq3 : found symmetry 2 + TimeReversal preserves q
symq3 : found symmetry 3 preserves q
symq3 : found symmetry 3 + TimeReversal preserves q
symq3 : found symmetry 4 preserves q
symq3 : found symmetry 4 + TimeReversal preserves q
symq3 : found symmetry 5 preserves q
symq3 : found symmetry 5 + TimeReversal preserves q
symq3 : found symmetry 6 preserves q
symq3 : found symmetry 6 + TimeReversal preserves q
symq3 : found symmetry 7 preserves q
symq3 : found symmetry 7 + TimeReversal preserves q
symq3 : found symmetry 8 preserves q
symq3 : found symmetry 8 + TimeReversal preserves q
symq3 : found symmetry 9 preserves q
symq3 : found symmetry 9 + TimeReversal preserves q
symq3 : found symmetry 10 preserves q
symq3 : found symmetry 10 + TimeReversal preserves q
symq3 : found symmetry 11 preserves q
symq3 : found symmetry 11 + TimeReversal preserves q
symq3 : found symmetry 12 preserves q
symq3 : found symmetry 12 + TimeReversal preserves q
symq3 : found symmetry 13 preserves q
symq3 : found symmetry 13 + TimeReversal preserves q
symq3 : found symmetry 14 preserves q
symq3 : found symmetry 14 + TimeReversal preserves q
symq3 : found symmetry 15 preserves q
symq3 : found symmetry 15 + TimeReversal preserves q
symq3 : found symmetry 16 preserves q
symq3 : found symmetry 16 + TimeReversal preserves q
symq3 : found symmetry 17 preserves q
symq3 : found symmetry 17 + TimeReversal preserves q
symq3 : found symmetry 18 preserves q
symq3 : found symmetry 18 + TimeReversal preserves q
symq3 : found symmetry 19 preserves q
symq3 : found symmetry 19 + TimeReversal preserves q
symq3 : found symmetry 20 preserves q
symq3 : found symmetry 20 + TimeReversal preserves q
symq3 : found symmetry 21 preserves q
symq3 : found symmetry 21 + TimeReversal preserves q
symq3 : found symmetry 22 preserves q
symq3 : found symmetry 22 + TimeReversal preserves q
symq3 : found symmetry 23 preserves q
symq3 : found symmetry 23 + TimeReversal preserves q
symq3 : found symmetry 24 preserves q
symq3 : found symmetry 24 + TimeReversal preserves q
symq3 : able to use time-reversal symmetry.
(except for gamma, not yet able to use time-reversal symmetry)
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 72 (RF).
intxc = 0 iscf = -3 xclevel = 2 lmnmax =
4
lnmax = 4 mband = 16 mffmem = 1 mgfft =
24
P mkmem = 36 mkqmem = 36 mk1mem = 36 mpssoang=
4
mpw = 444 mqgrid = 3001 natom = 2 nfft =
13824
nkpt = 36 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 15.889 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 3.904 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 3.9043 MBytes.
memana : allocated an array of 3.904 Mbytes, for testing purposes.
memana : allocated 15.889 Mbytes, for testing purposes.
The job will continue.
DATASET 73 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 7 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 73.
intxc = 0 ionmov = 0 iscf = -2 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 16 mffmem =
1
P mgfft = 24 mkmem = 64 mpssoang= 4 mpw =
444
mqgrid = 3001 natom = 2 nfft = 13824 nkpt =
64
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 10.476 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 6.940 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 6.9395 MBytes.
memana : allocated an array of 6.940 Mbytes, for testing purposes.
memana : allocated 10.476 Mbytes, for testing purposes.
The job will continue.
DATASET 74 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 1 + TimeReversal preserves q
symq3 : found symmetry 3 preserves q
symq3 : found symmetry 3 + TimeReversal preserves q
symq3 : found symmetry 4 preserves q
symq3 : found symmetry 4 + TimeReversal preserves q
symq3 : found symmetry 5 preserves q
symq3 : found symmetry 5 + TimeReversal preserves q
symq3 : found symmetry 10 preserves q
symq3 : found symmetry 10 + TimeReversal preserves q
symq3 : found symmetry 11 preserves q
symq3 : found symmetry 11 + TimeReversal preserves q
symq3 : found symmetry 13 preserves q
symq3 : found symmetry 13 + TimeReversal preserves q
symq3 : found symmetry 15 preserves q
symq3 : found symmetry 15 + TimeReversal preserves q
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 74 (RF).
intxc = 0 iscf = 7 xclevel = 2 lmnmax =
4
lnmax = 4 mband = 16 mffmem = 1 mgfft =
24
P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang=
4
mpw = 444 mqgrid = 3001 natom = 2 nfft =
13824
nkpt = 64 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 26.283 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 6.940 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 6.9395 MBytes.
memana : allocated an array of 6.940 Mbytes, for testing purposes.
memana : allocated 26.283 Mbytes, for testing purposes.
The job will continue.
DATASET 81 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
symkpt : found identity, with number 1
inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 81.
intxc = 0 ionmov = 0 iscf = 7 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 16 mffmem =
1
P mgfft = 24 mkmem = 8 mpssoang= 4 mpw =
444
mqgrid = 3001 natom = 2 nfft = 13824 nkpt =
8
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 5.894 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.869 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : f_fftgr(disk), with 1.6895 MBytes.
memana : allocated an array of 1.690 Mbytes, for testing purposes.
memana : allocated 5.894 Mbytes, for testing purposes.
The job will continue.
DATASET 82 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 1 + TimeReversal preserves q
symq3 : found symmetry 2 preserves q
symq3 : found symmetry 2 + TimeReversal preserves q
symq3 : found symmetry 3 preserves q
symq3 : found symmetry 3 + TimeReversal preserves q
symq3 : found symmetry 4 preserves q
symq3 : found symmetry 4 + TimeReversal preserves q
symq3 : found symmetry 5 preserves q
symq3 : found symmetry 5 + TimeReversal preserves q
symq3 : found symmetry 6 preserves q
symq3 : found symmetry 6 + TimeReversal preserves q
symq3 : found symmetry 7 preserves q
symq3 : found symmetry 7 + TimeReversal preserves q
symq3 : found symmetry 8 preserves q
symq3 : found symmetry 8 + TimeReversal preserves q
symq3 : found symmetry 9 preserves q
symq3 : found symmetry 9 + TimeReversal preserves q
symq3 : found symmetry 10 preserves q
symq3 : found symmetry 10 + TimeReversal preserves q
symq3 : found symmetry 11 preserves q
symq3 : found symmetry 11 + TimeReversal preserves q
symq3 : found symmetry 12 preserves q
symq3 : found symmetry 12 + TimeReversal preserves q
symq3 : found symmetry 13 preserves q
symq3 : found symmetry 13 + TimeReversal preserves q
symq3 : found symmetry 14 preserves q
symq3 : found symmetry 14 + TimeReversal preserves q
symq3 : found symmetry 15 preserves q
symq3 : found symmetry 15 + TimeReversal preserves q
symq3 : found symmetry 16 preserves q
symq3 : found symmetry 16 + TimeReversal preserves q
symq3 : found symmetry 17 preserves q
symq3 : found symmetry 17 + TimeReversal preserves q
symq3 : found symmetry 18 preserves q
symq3 : found symmetry 18 + TimeReversal preserves q
symq3 : found symmetry 19 preserves q
symq3 : found symmetry 19 + TimeReversal preserves q
symq3 : found symmetry 20 preserves q
symq3 : found symmetry 20 + TimeReversal preserves q
symq3 : found symmetry 21 preserves q
symq3 : found symmetry 21 + TimeReversal preserves q
symq3 : found symmetry 22 preserves q
symq3 : found symmetry 22 + TimeReversal preserves q
symq3 : found symmetry 23 preserves q
symq3 : found symmetry 23 + TimeReversal preserves q
symq3 : found symmetry 24 preserves q
symq3 : found symmetry 24 + TimeReversal preserves q
symq3 : able to use time-reversal symmetry.
(except for gamma, not yet able to use time-reversal symmetry)
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 82 (RF).
intxc = 0 iscf = -3 xclevel = 2 lmnmax =
4
lnmax = 4 mband = 16 mffmem = 1 mgfft =
24
P mkmem = 36 mkqmem = 36 mk1mem = 36 mpssoang=
4
mpw = 444 mqgrid = 3001 natom = 2 nfft =
13824
nkpt = 36 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 15.889 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 3.904 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 3.9043 MBytes.
memana : allocated an array of 3.904 Mbytes, for testing purposes.
memana : allocated 15.889 Mbytes, for testing purposes.
The job will continue.
DATASET 83 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
memory : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 83.
intxc = 0 ionmov = 0 iscf = -2 xclevel =
2
lmnmax = 4 lnmax = 4 mband = 16 mffmem =
1
P mgfft = 24 mkmem = 64 mpssoang= 4 mpw =
444
mqgrid = 3001 natom = 2 nfft = 13824 nkpt =
64
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 10.476 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 6.940 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 6.9395 MBytes.
memana : allocated an array of 6.940 Mbytes, for testing purposes.
memana : allocated 10.476 Mbytes, for testing purposes.
The job will continue.
DATASET 84 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01
Simple Lattice Grid
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
chkneu : initialized the occupation numbers for occopt= 1
spin-unpolarized case :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00
For input ecut= 1.000000E+01 best grid ngfft= 24 24 24
max ecut= 1.301456E+01
getng: value of mgfft= 24 and nfft= 13824
getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 24
getmpw: optimal value of mpw= 444
getmpw: optimal value of mpw= 444
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 3 + TimeReversal preserves q
symq3 : found symmetry 4 preserves q
symq3 : found symmetry 9 + TimeReversal preserves q
symq3 : found symmetry 10 + TimeReversal preserves q
symq3 : found symmetry 18 preserves q
symq3 : found symmetry 20 preserves q
symq3 : found symmetry 21 + TimeReversal preserves q
memorf : analysis of memory needs
================================================================================
Values of the parameters that define the memory need for DATASET 84 (RF).
intxc = 0 iscf = 7 xclevel = 2 lmnmax =
4
lnmax = 4 mband = 16 mffmem = 1 mgfft =
24
P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang=
4
mpw = 444 mqgrid = 3001 natom = 2 nfft =
13824
nkpt = 64 nloalg = 4 nspden = 1 nspinor =
1
nsppol = 1 nsym = 24 n1xccc = 0 ntypat =
2
occopt = 1
================================================================================
P This job should need less than 26.283 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 6.940 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
Biggest array : cg(disk), with 6.9395 MBytes.
memana : allocated an array of 6.940 Mbytes, for testing purposes.
memana : allocated 26.283 Mbytes, for testing purposes.
The job will continue.
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 6.97230000E+01 3.09737620E+01
diemac 1.20000000E+01
ecut 1.00000000E+01 Hartree
getddk11 0
getddk12 0
getddk13 0
getddk14 -2
getddk21 0
getddk22 0
getddk23 0
getddk24 -2
getddk31 0
getddk32 0
getddk33 0
getddk34 -2
getddk41 0
getddk42 0
getddk43 0
getddk44 -2
getddk51 0
getddk52 0
getddk53 0
getddk54 -2
getddk61 0
getddk62 0
getddk63 0
getddk64 -2
getddk71 0
getddk72 0
getddk73 0
getddk74 -2
getddk81 0
getddk82 0
getddk83 0
getddk84 -2
getden11 0
getden12 -1
getden13 -2
getden14 0
getden21 0
getden22 -1
getden23 -2
getden24 0
getden31 0
getden32 -1
getden33 -2
getden34 0
getden41 0
getden42 -1
getden43 -2
getden44 0
getden51 0
getden52 -1
getden53 -2
getden54 0
getden61 0
getden62 -1
getden63 -2
getden64 0
getden71 0
getden72 -1
getden73 -2
getden74 0
getden81 0
getden82 -1
getden83 -2
getden84 0
getwfk11 0
getwfk12 -1
getwfk13 -1
getwfk14 -2
getwfk21 0
getwfk22 -1
getwfk23 -1
getwfk24 -2
getwfk31 0
getwfk32 -1
getwfk33 -1
getwfk34 -2
getwfk41 0
getwfk42 -1
getwfk43 -1
getwfk44 -2
getwfk51 0
getwfk52 -1
getwfk53 -1
getwfk54 -2
getwfk61 0
getwfk62 -1
getwfk63 -1
getwfk64 -2
getwfk71 0
getwfk72 -1
getwfk73 -1
getwfk74 -2
getwfk81 0
getwfk82 -1
getwfk83 -1
getwfk84 -2
getwfq11 0
getwfq12 0
getwfq13 0
getwfq14 -1
getwfq21 0
getwfq22 0
getwfq23 0
getwfq24 -1
getwfq31 0
getwfq32 0
getwfq33 0
getwfq34 -1
getwfq41 0
getwfq42 0
getwfq43 0
getwfq44 -1
getwfq51 0
getwfq52 0
getwfq53 0
getwfq54 -1
getwfq61 0
getwfq62 0
getwfq63 0
getwfq64 -1
getwfq71 0
getwfq72 0
getwfq73 0
getwfq74 -1
getwfq81 0
getwfq82 0
getwfq83 0
getwfq84 -1
iscf11 7
iscf12 -3
iscf13 -2
iscf14 7
iscf21 7
iscf22 -3
iscf23 -2
iscf24 7
iscf31 7
iscf32 -3
iscf33 -2
iscf34 7
iscf41 7
iscf42 -3
iscf43 -2
iscf44 7
iscf51 7
iscf52 -3
iscf53 -2
iscf54 7
iscf61 7
iscf62 -3
iscf63 -2
iscf64 7
iscf71 7
iscf72 -3
iscf73 -2
iscf74 7
iscf81 7
iscf82 -3
iscf83 -2
iscf84 7
istwfk11 2 0 3 0 0 0 7 0
istwfk12 1 0 1 0 0 0 0 1 0 1
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1 0 1 0
0 0 0 1 0 1
istwfk13 2 0 3 0 0 0 0 0 6 0
7 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 4 0 5 0 0 0 0 0
8 0 9 0 0 0 0 0 0 0
outvar1 : prtvol=0, do not print more k-points.
istwfk14 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
outvar1 : prtvol=0, do not print more k-points.
istwfk21 2 0 3 0 0 0 7 0
istwfk22 1 0 1 0 0 0 0 1 0 1
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1 0 1 0
0 0 0 1 0 1
istwfk23 0 3 0 2 0 0 0 0 0 7
0 6 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 5 0 4 0 0 0 0
0 9 0 8 0 0 0 0 0 0
outvar1 : prtvol=0, do not print more k-points.
istwfk24 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
outvar1 : prtvol=0, do not print more k-points.
istwfk31 2 0 3 0 0 0 7 0
istwfk32 1 0 1 0 0 0 0 1 0 1
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1 0 1 0
0 0 0 1 0 1
istwfk33 0 0 0 0 0 7 0 6 0 0
0 0 0 3 0 2 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 9 0 8
0 0 0 0 0 5 0 4 0 0
outvar1 : prtvol=0, do not print more k-points.
istwfk34 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
outvar1 : prtvol=0, do not print more k-points.
istwfk41 2 0 3 0 0 0 7 0
istwfk42 1 0 1 0 0 0 0 1 0 1
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1 0 1 0
0 0 0 1 0 1
istwfk43 3 0 0 0 0 0 0 0 7 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 5 0 0 0 0 0 0 0
9 0 0 0 0 0 0 0 0 0
outvar1 : prtvol=0, do not print more k-points.
istwfk44 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
outvar1 : prtvol=0, do not print more k-points.
istwfk51 2 0 3 0 0 0 7 0
istwfk52 1 0 1 0 0 0 0 1 0 1
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1 0 1 0
0 0 0 1 0 1
istwfk53 0 0 0 0 7 0 0 0 0 0
0 0 3 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 9 0 0 0
0 0 0 0 5 0 0 0 0 0
outvar1 : prtvol=0, do not print more k-points.
istwfk54 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
outvar1 : prtvol=0, do not print more k-points.
istwfk61 2 0 3 0 0 0 7 0
istwfk62 1 0 1 0 0 0 0 1 0 1
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1 0 1 0
0 0 0 1 0 1
istwfk63 0 0 0 0 0 6 0 0 0 0
0 0 0 2 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 8 0 0
0 0 0 0 0 4 0 0 0 0
outvar1 : prtvol=0, do not print more k-points.
istwfk64 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
outvar1 : prtvol=0, do not print more k-points.
istwfk71 2 0 3 0 0 0 7 0
istwfk72 1 0 1 0 0 0 0 1 0 1
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1 0 1 0
0 0 0 1 0 1
istwfk73 7 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 9 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
outvar1 : prtvol=0, do not print more k-points.
istwfk74 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
outvar1 : prtvol=0, do not print more k-points.
istwfk81 2 0 3 0 0 0 7 0
istwfk82 1 0 1 0 0 0 0 1 0 1
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 1 0 1 0
0 0 0 1 0 1
istwfk83 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 8 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 6
outvar1 : prtvol=0, do not print more k-points.
istwfk84 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
outvar1 : prtvol=0, do not print more k-points.
ixc 11
jdtset 11 12 13 14 21 22 23 24 31 32
33 34 41 42 43 44 51 52 53 54
61 62 63 64 71 72 73 74 81 82
83 84
kpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt13 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt14 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt21 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt22 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt23 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt24 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt31 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt32 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt33 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt34 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt41 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt42 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt43 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt44 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt51 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt52 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt53 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt54 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt61 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt62 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt63 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt64 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt71 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt72 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt73 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt74 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt81 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt82 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kpt83 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
outvar1 : prtvol=0, do not print more k-points.
kpt84 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
outvar1 : prtvol=0, do not print more k-points.
kptrlen 2.95570635E+01
kptopt11 1
kptopt12 2
kptopt13 3
kptopt14 3
kptopt21 1
kptopt22 2
kptopt23 3
kptopt24 3
kptopt31 1
kptopt32 2
kptopt33 3
kptopt34 3
kptopt41 1
kptopt42 2
kptopt43 3
kptopt44 3
kptopt51 1
kptopt52 2
kptopt53 3
kptopt54 3
kptopt61 1
kptopt62 2
kptopt63 3
kptopt64 3
kptopt71 1
kptopt72 2
kptopt73 3
kptopt74 3
kptopt81 1
kptopt82 2
kptopt83 3
kptopt84 3
kptrlatt 4 0 0 0 4 0 0 0 4
P mkmem11 8
P mkmem12 36
P mkmem13 64
P mkmem14 64
P mkmem21 8
P mkmem22 36
P mkmem23 64
P mkmem24 64
P mkmem31 8
P mkmem32 36
P mkmem33 64
P mkmem34 64
P mkmem41 8
P mkmem42 36
P mkmem43 64
P mkmem44 64
P mkmem51 8
P mkmem52 36
P mkmem53 64
P mkmem54 64
P mkmem61 8
P mkmem62 36
P mkmem63 64
P mkmem64 64
P mkmem71 8
P mkmem72 36
P mkmem73 64
P mkmem74 64
P mkmem81 8
P mkmem82 36
P mkmem83 64
P mkmem84 64
P mkqmem11 8
P mkqmem12 36
P mkqmem13 64
P mkqmem14 64
P mkqmem21 8
P mkqmem22 36
P mkqmem23 64
P mkqmem24 64
P mkqmem31 8
P mkqmem32 36
P mkqmem33 64
P mkqmem34 64
P mkqmem41 8
P mkqmem42 36
P mkqmem43 64
P mkqmem44 64
P mkqmem51 8
P mkqmem52 36
P mkqmem53 64
P mkqmem54 64
P mkqmem61 8
P mkqmem62 36
P mkqmem63 64
P mkqmem64 64
P mkqmem71 8
P mkqmem72 36
P mkqmem73 64
P mkqmem74 64
P mkqmem81 8
P mkqmem82 36
P mkqmem83 64
P mkqmem84 64
P mk1mem11 8
P mk1mem12 36
P mk1mem13 64
P mk1mem14 64
P mk1mem21 8
P mk1mem22 36
P mk1mem23 64
P mk1mem24 64
P mk1mem31 8
P mk1mem32 36
P mk1mem33 64
P mk1mem34 64
P mk1mem41 8
P mk1mem42 36
P mk1mem43 64
P mk1mem44 64
P mk1mem51 8
P mk1mem52 36
P mk1mem53 64
P mk1mem54 64
P mk1mem61 8
P mk1mem62 36
P mk1mem63 64
P mk1mem64 64
P mk1mem71 8
P mk1mem72 36
P mk1mem73 64
P mk1mem74 64
P mk1mem81 8
P mk1mem82 36
P mk1mem83 64
P mk1mem84 64
natom 2
nband11 16
nband12 16
nband13 16
nband14 16
nband21 16
nband22 16
nband23 16
nband24 16
nband31 16
nband32 16
nband33 16
nband34 16
nband41 16
nband42 16
nband43 16
nband44 16
nband51 16
nband52 16
nband53 16
nband54 16
nband61 16
nband62 16
nband63 16
nband64 16
nband71 16
nband72 16
nband73 16
nband74 16
nband81 16
nband82 16
nband83 16
nband84 16
ndtset 32
ngfft 24 24 24
nkpt11 8
nkpt12 36
nkpt13 64
nkpt14 64
nkpt21 8
nkpt22 36
nkpt23 64
nkpt24 64
nkpt31 8
nkpt32 36
nkpt33 64
nkpt34 64
nkpt41 8
nkpt42 36
nkpt43 64
nkpt44 64
nkpt51 8
nkpt52 36
nkpt53 64
nkpt54 64
nkpt61 8
nkpt62 36
nkpt63 64
nkpt64 64
nkpt71 8
nkpt72 36
nkpt73 64
nkpt74 64
nkpt81 8
nkpt82 36
nkpt83 64
nkpt84 64
nqpt11 0
nqpt12 0
nqpt13 1
nqpt14 1
nqpt21 0
nqpt22 0
nqpt23 1
nqpt24 1
nqpt31 0
nqpt32 0
nqpt33 1
nqpt34 1
nqpt41 0
nqpt42 0
nqpt43 1
nqpt44 1
nqpt51 0
nqpt52 0
nqpt53 1
nqpt54 1
nqpt61 0
nqpt62 0
nqpt63 1
nqpt64 1
nqpt71 0
nqpt72 0
nqpt73 1
nqpt74 1
nqpt81 0
nqpt82 0
nqpt83 1
nqpt84 1
nstep11 80
nstep12 400
nstep13 400
nstep14 24
nstep21 80
nstep22 400
nstep23 400
nstep24 24
nstep31 80
nstep32 400
nstep33 400
nstep34 24
nstep41 80
nstep42 400
nstep43 400
nstep44 24
nstep51 80
nstep52 400
nstep53 400
nstep54 24
nstep61 80
nstep62 400
nstep63 400
nstep64 24
nstep71 80
nstep72 400
nstep73 400
nstep74 24
nstep81 80
nstep82 400
nstep83 400
nstep84 24
nsym 24
ntime 30
ntypat 2
occ11 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ12 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ14 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ21 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ22 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ24 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ31 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ32 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ34 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ41 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ42 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ44 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ51 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ52 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ54 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ61 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ62 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ64 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ71 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ72 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ74 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ81 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ82 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ84 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver11 0
optdriver12 1
optdriver13 0
optdriver14 1
optdriver21 0
optdriver22 1
optdriver23 0
optdriver24 1
optdriver31 0
optdriver32 1
optdriver33 0
optdriver34 1
optdriver41 0
optdriver42 1
optdriver43 0
optdriver44 1
optdriver51 0
optdriver52 1
optdriver53 0
optdriver54 1
optdriver61 0
optdriver62 1
optdriver63 0
optdriver64 1
optdriver71 0
optdriver72 1
optdriver73 0
optdriver74 1
optdriver81 0
optdriver82 1
optdriver83 0
optdriver84 1
qpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt13 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt14 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt21 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt22 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt23 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt24 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt31 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt32 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt33 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt34 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt41 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt42 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt43 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt44 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt51 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt52 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt53 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt54 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt61 -2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt62 -2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt63 -2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt64 -2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt71 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt72 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt73 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt74 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt81 -2.50000000E-01 5.00000000E-01 2.50000000E-01
qpt82 -2.50000000E-01 5.00000000E-01 2.50000000E-01
qpt83 -2.50000000E-01 5.00000000E-01 2.50000000E-01
qpt84 -2.50000000E-01 5.00000000E-01 2.50000000E-01
rfatpol11 1 1
rfatpol12 1 1
rfatpol13 1 1
rfatpol14 1 2
rfatpol21 1 1
rfatpol22 1 1
rfatpol23 1 1
rfatpol24 1 2
rfatpol31 1 1
rfatpol32 1 1
rfatpol33 1 1
rfatpol34 1 2
rfatpol41 1 1
rfatpol42 1 1
rfatpol43 1 1
rfatpol44 1 2
rfatpol51 1 1
rfatpol52 1 1
rfatpol53 1 1
rfatpol54 1 2
rfatpol61 1 1
rfatpol62 1 1
rfatpol63 1 1
rfatpol64 1 2
rfatpol71 1 1
rfatpol72 1 1
rfatpol73 1 1
rfatpol74 1 2
rfatpol81 1 1
rfatpol82 1 1
rfatpol83 1 1
rfatpol84 1 2
rfdir11 0 0 0
rfdir12 0 0 0
rfdir13 1 1 1
rfdir14 1 1 1
rfdir21 0 0 0
rfdir22 0 0 0
rfdir23 1 1 1
rfdir24 1 1 1
rfdir31 0 0 0
rfdir32 0 0 0
rfdir33 1 1 1
rfdir34 1 1 1
rfdir41 0 0 0
rfdir42 0 0 0
rfdir43 1 1 1
rfdir44 1 1 1
rfdir51 0 0 0
rfdir52 0 0 0
rfdir53 1 1 1
rfdir54 1 1 1
rfdir61 0 0 0
rfdir62 0 0 0
rfdir63 1 1 1
rfdir64 1 1 1
rfdir71 0 0 0
rfdir72 0 0 0
rfdir73 1 1 1
rfdir74 1 1 1
rfdir81 0 0 0
rfdir82 0 0 0
rfdir83 1 1 1
rfdir84 1 1 1
rfelfd11 0
rfelfd12 2
rfelfd13 0
rfelfd14 0
rfelfd21 0
rfelfd22 2
rfelfd23 0
rfelfd24 0
rfelfd31 0
rfelfd32 2
rfelfd33 0
rfelfd34 0
rfelfd41 0
rfelfd42 2
rfelfd43 0
rfelfd44 0
rfelfd51 0
rfelfd52 2
rfelfd53 0
rfelfd54 0
rfelfd61 0
rfelfd62 2
rfelfd63 0
rfelfd64 0
rfelfd71 0
rfelfd72 2
rfelfd73 0
rfelfd74 0
rfelfd81 0
rfelfd82 2
rfelfd83 0
rfelfd84 0
rfphon11 0
rfphon12 0
rfphon13 0
rfphon14 1
rfphon21 0
rfphon22 0
rfphon23 0
rfphon24 1
rfphon31 0
rfphon32 0
rfphon33 0
rfphon34 1
rfphon41 0
rfphon42 0
rfphon43 0
rfphon44 1
rfphon51 0
rfphon52 0
rfphon53 0
rfphon54 1
rfphon61 0
rfphon62 0
rfphon63 0
rfphon64 1
rfphon71 0
rfphon72 0
rfphon73 0
rfphon74 1
rfphon81 0
rfphon82 0
rfphon83 0
rfphon84 1
rprim 0.0000000000E+00 5.2250000000E+00 5.2250000000E+00
5.2250000000E+00 0.0000000000E+00 5.2250000000E+00
5.2250000000E+00 5.2250000000E+00 0.0000000000E+00
spgroup 216
symrel 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0
-1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1
0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1
0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0
-1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0
-1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0
0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1
1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1
0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1
tolvrs11 1.00000000E-18
tolvrs12 0.00000000E+00
tolvrs13 0.00000000E+00
tolvrs14 1.00000000E-03
tolvrs21 1.00000000E-18
tolvrs22 0.00000000E+00
tolvrs23 0.00000000E+00
tolvrs24 1.00000000E-03
tolvrs31 1.00000000E-18
tolvrs32 0.00000000E+00
tolvrs33 0.00000000E+00
tolvrs34 1.00000000E-03
tolvrs41 1.00000000E-18
tolvrs42 0.00000000E+00
tolvrs43 0.00000000E+00
tolvrs44 1.00000000E-03
tolvrs51 1.00000000E-18
tolvrs52 0.00000000E+00
tolvrs53 0.00000000E+00
tolvrs54 1.00000000E-03
tolvrs61 1.00000000E-18
tolvrs62 0.00000000E+00
tolvrs63 0.00000000E+00
tolvrs64 1.00000000E-03
tolvrs71 1.00000000E-18
tolvrs72 0.00000000E+00
tolvrs73 0.00000000E+00
tolvrs74 1.00000000E-03
tolvrs81 1.00000000E-18
tolvrs82 0.00000000E+00
tolvrs83 0.00000000E+00
tolvrs84 1.00000000E-03
tolwfr11 0.00000000E+00
tolwfr12 1.00000000E-22
tolwfr13 1.00000000E-20
tolwfr14 0.00000000E+00
tolwfr21 0.00000000E+00
tolwfr22 1.00000000E-22
tolwfr23 1.00000000E-20
tolwfr24 0.00000000E+00
tolwfr31 0.00000000E+00
tolwfr32 1.00000000E-22
tolwfr33 1.00000000E-20
tolwfr34 0.00000000E+00
tolwfr41 0.00000000E+00
tolwfr42 1.00000000E-22
tolwfr43 1.00000000E-20
tolwfr44 0.00000000E+00
tolwfr51 0.00000000E+00
tolwfr52 1.00000000E-22
tolwfr53 1.00000000E-20
tolwfr54 0.00000000E+00
tolwfr61 0.00000000E+00
tolwfr62 1.00000000E-22
tolwfr63 1.00000000E-20
tolwfr64 0.00000000E+00
tolwfr71 0.00000000E+00
tolwfr72 1.00000000E-22
tolwfr73 1.00000000E-20
tolwfr74 0.00000000E+00
tolwfr81 0.00000000E+00
tolwfr82 1.00000000E-22
tolwfr83 1.00000000E-20
tolwfr84 0.00000000E+00
tsmear 1.00000000E-02 Hartree
typat 1 2
wtk11 0.01563 0.12500 0.06250 0.09375 0.37500
0.18750
0.04688 0.09375
wtk12 0.01563 0.03125 0.01563 0.03125 0.03125
0.03125
0.03125 0.01563 0.03125 0.01563 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.01563 0.03125 0.01563 0.03125
0.03125 0.03125 0.03125 0.01563 0.03125 0.01563
wtk13 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvar1 : prtvol=0, do not print more k-points.
wtk14 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvar1 : prtvol=0, do not print more k-points.
wtk21 0.01563 0.12500 0.06250 0.09375 0.37500
0.18750
0.04688 0.09375
wtk22 0.01563 0.03125 0.01563 0.03125 0.03125
0.03125
0.03125 0.01563 0.03125 0.01563 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.01563 0.03125 0.01563 0.03125
0.03125 0.03125 0.03125 0.01563 0.03125 0.01563
wtk23 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvar1 : prtvol=0, do not print more k-points.
wtk24 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvar1 : prtvol=0, do not print more k-points.
wtk31 0.01563 0.12500 0.06250 0.09375 0.37500
0.18750
0.04688 0.09375
wtk32 0.01563 0.03125 0.01563 0.03125 0.03125
0.03125
0.03125 0.01563 0.03125 0.01563 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.01563 0.03125 0.01563 0.03125
0.03125 0.03125 0.03125 0.01563 0.03125 0.01563
wtk33 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvar1 : prtvol=0, do not print more k-points.
wtk34 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvar1 : prtvol=0, do not print more k-points.
wtk41 0.01563 0.12500 0.06250 0.09375 0.37500
0.18750
0.04688 0.09375
wtk42 0.01563 0.03125 0.01563 0.03125 0.03125
0.03125
0.03125 0.01563 0.03125 0.01563 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.01563 0.03125 0.01563 0.03125
0.03125 0.03125 0.03125 0.01563 0.03125 0.01563
wtk43 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvar1 : prtvol=0, do not print more k-points.
wtk44 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvar1 : prtvol=0, do not print more k-points.
wtk51 0.01563 0.12500 0.06250 0.09375 0.37500
0.18750
0.04688 0.09375
wtk52 0.01563 0.03125 0.01563 0.03125 0.03125
0.03125
0.03125 0.01563 0.03125 0.01563 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.01563 0.03125 0.01563 0.03125
0.03125 0.03125 0.03125 0.01563 0.03125 0.01563
wtk53 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvar1 : prtvol=0, do not print more k-points.
wtk54 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvar1 : prtvol=0, do not print more k-points.
wtk61 0.01563 0.12500 0.06250 0.09375 0.37500
0.18750
0.04688 0.09375
wtk62 0.01563 0.03125 0.01563 0.03125 0.03125
0.03125
0.03125 0.01563 0.03125 0.01563 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.01563 0.03125 0.01563 0.03125
0.03125 0.03125 0.03125 0.01563 0.03125 0.01563
wtk63 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvar1 : prtvol=0, do not print more k-points.
wtk64 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvar1 : prtvol=0, do not print more k-points.
wtk71 0.01563 0.12500 0.06250 0.09375 0.37500
0.18750
0.04688 0.09375
wtk72 0.01563 0.03125 0.01563 0.03125 0.03125
0.03125
0.03125 0.01563 0.03125 0.01563 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.01563 0.03125 0.01563 0.03125
0.03125 0.03125 0.03125 0.01563 0.03125 0.01563
wtk73 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvar1 : prtvol=0, do not print more k-points.
wtk74 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvar1 : prtvol=0, do not print more k-points.
wtk81 0.01563 0.12500 0.06250 0.09375 0.37500
0.18750
0.04688 0.09375
wtk82 0.01563 0.03125 0.01563 0.03125 0.03125
0.03125
0.03125 0.01563 0.03125 0.01563 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.01563 0.03125 0.01563 0.03125
0.03125 0.03125 0.03125 0.01563 0.03125 0.01563
wtk83 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvar1 : prtvol=0, do not print more k-points.
wtk84 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563
outvar1 : prtvol=0, do not print more k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3824754574E+00 1.3824754574E+00 1.3824754574E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6125000000E+00 2.6125000000E+00 2.6125000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 31.00000 15.00000
================================================================================
chkinp: machine precision is 2.2204460492503131E-16
chkinp: Checking input parameters for consistency, jdtset=11.
chkinp: Checking input parameters for consistency, jdtset=12.
chkinp: Checking input parameters for consistency, jdtset=13.
chkinp: Checking input parameters for consistency, jdtset=14.
chkinp: Checking input parameters for consistency, jdtset=21.
chkinp: Checking input parameters for consistency, jdtset=22.
chkinp: Checking input parameters for consistency, jdtset=23.
chkinp: Checking input parameters for consistency, jdtset=24.
chkinp: Checking input parameters for consistency, jdtset=31.
chkinp: Checking input parameters for consistency, jdtset=32.
chkinp: Checking input parameters for consistency, jdtset=33.
chkinp: Checking input parameters for consistency, jdtset=34.
chkinp: Checking input parameters for consistency, jdtset=41.
chkinp: Checking input parameters for consistency, jdtset=42.
chkinp: Checking input parameters for consistency, jdtset=43.
chkinp: Checking input parameters for consistency, jdtset=44.
chkinp: Checking input parameters for consistency, jdtset=51.
chkinp: Checking input parameters for consistency, jdtset=52.
chkinp: Checking input parameters for consistency, jdtset=53.
chkinp: Checking input parameters for consistency, jdtset=54.
chkinp: Checking input parameters for consistency, jdtset=61.
chkinp: Checking input parameters for consistency, jdtset=62.
chkinp: Checking input parameters for consistency, jdtset=63.
chkinp: Checking input parameters for consistency, jdtset=64.
chkinp: Checking input parameters for consistency, jdtset=71.
chkinp: Checking input parameters for consistency, jdtset=72.
chkinp: Checking input parameters for consistency, jdtset=73.
chkinp: Checking input parameters for consistency, jdtset=74.
chkinp: Checking input parameters for consistency, jdtset=81.
chkinp: Checking input parameters for consistency, jdtset=82.
chkinp: Checking input parameters for consistency, jdtset=83.
chkinp: Checking input parameters for consistency, jdtset=84.
================================================================================
== DATASET 11
==================================================================
dtsetcopy : copying area algalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area istwfk the actual size ( 64) of the index (
1) differs from its standard size ( 8)
dtsetcopy : copying area kberry the actual size ( 20) of the index (
2) differs from its standard size ( 1)
dtsetcopy : copying area nband the actual size ( 64) of the index (
1) differs from its standard size ( 1)
dtsetcopy : copying area kpt the actual size ( 64) of the index (
2) differs from its standard size ( 8)
dtsetcopy : copying area kptns the actual size ( 64) of the index (
2) differs from its standard size ( 8)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
2) differs from its standard size ( 0)
dtsetcopy : copying area occ_orig the actual size ( 1024) of the index (
1) differs from its standard size ( 128)
dtsetcopy : copying area shiftk the actual size ( 8) of the index (
2) differs from its standard size ( 1)
dtsetcopy : copying area wtk the actual size ( 64) of the index (
1) differs from its standard size ( 8)
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
Unit cell volume ucvol= 2.8529153E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.28163
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 13.014565 Hartrees makes boxcut=2
- pspatm: opening atomic psp file
../../../../Psps_for_tests/31-Ga-3d.GGA.fhi
gallium, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof
(1996), l= 0 local
31.00000 13.00000 11001 znucl, zion, pspdat
6 11 3 0 529 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 53.16352970
--- l ekb(1:nproj) -->
1 2.299789
2 -11.074658
3 -1.901993
pspatm: atomic psp has been read and splines computed
- pspatm: opening atomic psp file ../../../../Psps_for_tests/15-P.GGA.fhi
phosphorus, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof
(1996), l= 2 local
15.00000 5.00000 21003 znucl, zion, pspdat
6 11 3 2 499 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 1.26983417
--- l ekb(1:nproj) -->
0 4.175676
1 2.277966
3 -1.487146
pspatm: atomic psp has been read and splines computed
9.79800550E+02 ecore*ucvol(ha*bohr**3)
wfconv: 16 bands initialized randomly with npw= 206, for ikpt= 1
wfconv: 16 bands initialized randomly with npw= 429, for ikpt= 2
wfconv: 16 bands initialized randomly with npw= 217, for ikpt= 3
wfconv: 16 bands initialized randomly with npw= 431, for ikpt= 4
wfconv: 16 bands initialized randomly with npw= 431, for ikpt= 5
wfconv: 16 bands initialized randomly with npw= 423, for ikpt= 6
wfconv: 16 bands initialized randomly with npw= 222, for ikpt= 7
wfconv: 16 bands initialized randomly with npw= 444, for ikpt= 8
setup2: Arith. and geom. avg. npw (full set) are 430.953 430.903
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
symatm: atom number 2 is reached starting at atom
2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
initro : for itypat= 1, take decay length= 0.6000,
initro : indeed, coreel= 18.0000, nval= 13 and densty= 0.0000E+00.
initro : for itypat= 2, take decay length= 1.0000,
initro : indeed, coreel= 10.0000, nval= 5 and densty= 0.0000E+00.
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
dtset%ntypat, psps%usepaw 2 0
lmax_diel, pawtab(:)%lcut_size 0
maxval(pawtab(:)%lcut_size) -2147483647
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.28163
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 13.014565 Hartrees makes boxcut=2
ewald : nr and ng are 3 and 11
ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.07E-01 7.99E-02 1.37E-01 4.62E-02 6.23E-02 2.61E-02 5.10E-02
1.78E-01
res: 1.99E-01 9.49E-02 1.50E-01 8.03E-02 9.15E-02 9.12E-02 6.42E-02
1.85E-01
ene: -3.74E-01 1.47E-02 2.56E-02 4.05E-02 5.00E-02 2.07E-01 2.16E-01
2.24E-01
ene: 3.58E-01 3.59E-01 3.79E-01 5.16E-01 5.32E-01 5.80E-01 7.04E-01
9.18E-01
res: 1.18E-03 1.34E-04 4.74E-04 3.43E-04 1.60E-03 9.57E-05 6.74E-04
1.09E-03
res: 2.54E-04 2.41E-04 1.48E-03 8.53E-04 1.98E-03 5.08E-03 2.32E-03
1.06E-02
ene: -4.14E-01 9.96E-03 1.00E-02 1.02E-02 2.94E-02 2.03E-01 2.03E-01
2.03E-01
ene: 3.53E-01 3.53E-01 3.56E-01 5.03E-01 5.03E-01 5.04E-01 6.74E-01
7.99E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7
eigenvalues (hartree) for 16 bands
after 3 non-SCF iterations with 4 CG line minimizations
-4.1431E-01 9.9582E-03 1.0024E-02 1.0164E-02 2.9384E-02 2.0250E-01
2.0254E-01 2.0271E-01 3.5270E-01 3.5276E-01 3.5599E-01 5.0281E-01
5.0297E-01 5.0356E-01 6.7412E-01 7.9942E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.70E-01 1.82E-01 7.18E-02 1.16E-01 1.44E-01 1.57E-01 8.63E-02
1.67E-01
res: 1.60E-01 1.47E-01 1.06E-01 9.25E-02 4.64E-02 9.92E-02 1.00E-01
6.83E-02
ene: -3.58E-01 -8.65E-02 2.06E-02 4.38E-02 9.04E-02 2.31E-01 2.40E-01
2.64E-01
ene: 3.53E-01 3.68E-01 4.43E-01 5.27E-01 5.97E-01 6.72E-01 7.17E-01
8.20E-01
res: 5.04E-04 1.00E-03 6.77E-04 2.10E-03 7.32E-04 2.54E-04 8.15E-04
4.78E-04
res: 5.42E-04 1.32E-03 1.41E-03 2.09E-03 4.47E-03 1.35E-02 1.28E-02
2.11E-02
ene: -3.92E-01 -1.19E-01 -3.15E-03 -2.00E-03 7.65E-02 2.24E-01 2.24E-01
2.55E-01
ene: 3.42E-01 3.43E-01 4.19E-01 4.99E-01 5.57E-01 5.63E-01 6.61E-01
7.02E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 14
eigenvalues (hartree) for 16 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.9228E-01 -1.1876E-01 -3.1505E-03 -1.9991E-03 7.6548E-02 2.2380E-01
2.2405E-01 2.5512E-01 3.4241E-01 3.4271E-01 4.1936E-01 4.9924E-01
5.5720E-01 5.6347E-01 6.6088E-01 7.0181E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.46E-01 7.37E-02 1.23E-01 2.15E-01 1.07E-01 1.47E-01 1.49E-01
7.21E-02
res: 8.75E-02 7.56E-02 9.77E-02 1.42E-01 6.50E-02 6.87E-02 1.15E-01
1.46E-01
ene: -3.24E-01 -1.72E-01 1.52E-02 4.47E-02 1.18E-01 2.26E-01 2.63E-01
3.75E-01
ene: 4.31E-01 4.44E-01 4.69E-01 4.78E-01 4.82E-01 5.06E-01 7.74E-01
9.02E-01
res: 6.37E-04 8.14E-04 8.40E-04 2.29E-03 1.01E-03 1.25E-04 3.05E-03
9.20E-04
res: 3.50E-04 1.14E-03 2.99E-03 1.39E-03 1.63E-03 1.67E-03 1.23E-02
2.74E-02
ene: -3.59E-01 -1.97E-01 -1.32E-02 -1.27E-02 6.27E-02 2.22E-01 2.24E-01
3.59E-01
ene: 4.18E-01 4.30E-01 4.30E-01 4.65E-01 4.65E-01 4.85E-01 6.72E-01
7.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 21
eigenvalues (hartree) for 16 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.5918E-01 -1.9744E-01 -1.3185E-02 -1.2733E-02 6.2657E-02 2.2183E-01
2.2375E-01 3.5853E-01 4.1751E-01 4.2995E-01 4.3029E-01 4.6544E-01
4.6546E-01 4.8506E-01 6.7235E-01 7.7302E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 2.11E-01 1.29E-01 1.20E-01 1.08E-01 1.40E-01 1.68E-01 1.14E-01
8.47E-02
res: 1.20E-01 1.27E-01 1.17E-01 9.09E-02 6.95E-02 6.77E-02 7.71E-02
7.98E-02
ene: -3.32E-01 -1.06E-01 -1.01E-02 2.61E-02 1.33E-01 2.01E-01 2.87E-01
3.02E-01
ene: 3.19E-01 4.19E-01 5.17E-01 5.47E-01 5.71E-01 6.61E-01 7.21E-01
7.60E-01
res: 1.16E-03 7.51E-04 3.16E-04 2.69E-03 2.49E-03 1.17E-03 3.53E-04
6.38E-04
res: 1.52E-03 1.79E-03 2.23E-03 4.04E-03 6.75E-03 1.75E-02 2.60E-03
1.22E-02
ene: -3.84E-01 -1.27E-01 -2.56E-02 -2.45E-02 9.49E-02 1.85E-01 2.77E-01
2.78E-01
ene: 2.96E-01 3.94E-01 4.90E-01 5.21E-01 5.22E-01 5.67E-01 6.81E-01
6.90E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 28
eigenvalues (hartree) for 16 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.8427E-01 -1.2662E-01 -2.5554E-02 -2.4476E-02 9.4870E-02 1.8489E-01
2.7733E-01 2.7760E-01 2.9585E-01 3.9373E-01 4.9047E-01 5.2078E-01
5.2212E-01 5.6746E-01 6.8095E-01 6.8972E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.61E-01 1.75E-01 1.02E-01 1.23E-01 1.40E-01 1.22E-01 1.71E-01
9.21E-02
res: 1.05E-01 1.07E-01 7.94E-02 9.02E-02 1.28E-01 1.18E-01 7.06E-02
7.28E-02
ene: -3.12E-01 -1.57E-01 -3.23E-02 3.20E-02 1.45E-01 2.28E-01 2.80E-01
3.20E-01
ene: 4.23E-01 4.65E-01 5.20E-01 5.61E-01 5.93E-01 6.92E-01 7.31E-01
8.07E-01
res: 1.53E-03 1.17E-03 1.67E-03 2.69E-03 1.20E-03 7.23E-04 3.99E-04
1.98E-03
res: 1.45E-03 3.36E-03 5.25E-03 1.08E-02 4.53E-03 9.56E-03 8.88E-03
3.39E-02
ene: -3.48E-01 -1.95E-01 -6.87E-02 -3.31E-02 1.12E-01 2.11E-01 2.70E-01
2.91E-01
ene: 4.04E-01 4.33E-01 4.73E-01 4.84E-01 5.40E-01 6.22E-01 6.66E-01
6.82E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 35
eigenvalues (hartree) for 16 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.4826E-01 -1.9544E-01 -6.8681E-02 -3.3069E-02 1.1195E-01 2.1112E-01
2.7023E-01 2.9141E-01 4.0376E-01 4.3318E-01 4.7272E-01 4.8397E-01
5.3981E-01 6.2174E-01 6.6562E-01 6.8218E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 1.26E-01 1.05E-01 2.09E-01 1.51E-01 1.63E-01 1.07E-01 1.35E-01
1.41E-01
res: 1.18E-01 7.68E-02 7.14E-02 9.81E-02 8.44E-02 7.00E-02 6.94E-02
5.82E-02
ene: -3.34E-01 -1.43E-01 -3.98E-02 1.60E-02 1.62E-01 2.56E-01 2.76E-01
2.82E-01
ene: 3.38E-01 4.23E-01 4.97E-01 5.64E-01 5.88E-01 6.40E-01 6.89E-01
8.42E-01
res: 8.75E-04 8.23E-04 8.93E-04 1.20E-03 1.70E-03 9.70E-04 6.60E-04
8.09E-04
res: 1.17E-03 1.02E-03 2.29E-03 3.94E-03 1.39E-03 4.92E-03 1.21E-02
1.65E-02
ene: -3.62E-01 -1.74E-01 -7.18E-02 -1.45E-02 1.22E-01 2.36E-01 2.60E-01
2.67E-01
ene: 3.23E-01 4.12E-01 4.81E-01 5.31E-01 5.64E-01 5.99E-01 6.09E-01
6.97E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 42
eigenvalues (hartree) for 16 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.6179E-01 -1.7411E-01 -7.1783E-02 -1.4529E-02 1.2177E-01 2.3640E-01
2.6046E-01 2.6746E-01 3.2257E-01 4.1233E-01 4.8122E-01 5.3092E-01
5.6442E-01 5.9935E-01 6.0939E-01 6.9743E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 9.30E-02 1.17E-01 1.70E-01 1.79E-01 1.65E-01 5.99E-02 9.47E-02
8.29E-02
res: 1.16E-01 2.05E-01 7.08E-02 9.14E-02 1.10E-01 1.31E-01 9.27E-02
6.02E-02
ene: -3.02E-01 -1.55E-01 -2.87E-02 -4.28E-03 1.00E-01 1.66E-01 4.06E-01
4.14E-01
ene: 4.21E-01 4.45E-01 4.90E-01 5.21E-01 5.55E-01 5.83E-01 7.19E-01
7.97E-01
res: 8.10E-04 2.21E-03 5.57E-04 1.52E-03 7.84E-04 1.13E-03 2.03E-04
3.46E-04
res: 9.88E-04 5.45E-04 7.13E-03 1.69E-03 4.21E-03 5.10E-03 1.04E-02
1.11E-02
ene: -3.33E-01 -2.17E-01 -5.00E-02 -4.96E-02 7.64E-02 1.38E-01 4.00E-01
4.01E-01
ene: 4.02E-01 4.36E-01 4.37E-01 4.81E-01 5.08E-01 5.10E-01 6.38E-01
7.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 49
eigenvalues (hartree) for 16 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.3279E-01 -2.1718E-01 -5.0004E-02 -4.9552E-02 7.6380E-02 1.3806E-01
4.0036E-01 4.0051E-01 4.0238E-01 4.3586E-01 4.3702E-01 4.8055E-01
5.0798E-01 5.0970E-01 6.3753E-01 7.4101E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 1.60E-01 1.45E-01 1.64E-01 1.59E-01 1.14E-01 1.04E-01 2.04E-01
1.64E-01
res: 8.05E-02 8.95E-02 9.08E-02 8.64E-02 8.09E-02 8.55E-02 1.41E-01
9.11E-02
ene: -2.95E-01 -1.75E-01 -5.13E-02 -2.94E-02 1.91E-01 2.30E-01 2.74E-01
3.01E-01
ene: 4.23E-01 4.38E-01 5.10E-01 5.66E-01 6.84E-01 7.12E-01 7.43E-01
7.87E-01
res: 1.27E-03 1.35E-03 7.60E-04 1.01E-03 1.55E-03 9.49E-04 8.59E-04
1.89E-03
res: 7.64E-04 1.85E-03 4.33E-03 7.89E-03 1.20E-02 6.16E-03 1.97E-02
1.54E-02
ene: -3.32E-01 -2.12E-01 -8.06E-02 -6.26E-02 1.58E-01 2.17E-01 2.58E-01
2.73E-01
ene: 4.11E-01 4.23E-01 4.69E-01 5.20E-01 5.98E-01 6.17E-01 6.78E-01
6.96E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 56
eigenvalues (hartree) for 16 bands
after 3 non-SCF iterations with 4 CG line minimizations
-3.3165E-01 -2.1199E-01 -8.0553E-02 -6.2562E-02 1.5818E-01 2.1660E-01
2.5781E-01 2.7315E-01 4.1061E-01 4.2260E-01 4.6939E-01 5.1958E-01
5.9848E-01 6.1672E-01 6.7783E-01 6.9591E-01
Total charge density [el/Bohr^3]
, Maximum= 2.0369E-01 at reduced coord. 0.2917 0.3333 0.3333
, Minimum= 1.1947E-02 at reduced coord. 0.7500 0.7500 0.7500
ETOT 1 -46.539641730121 -4.654E+01 3.392E-02 1.104E+04 0.000E+00
0.000E+00
scprqt: <Vxc>= -4.2335978E-01 hartree
Simple mixing update:
residual square of the potential : 4399.53967848180
ITER STEP NUMBER 2
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 7.29E-01 5.67E-01 5.42E-01 5.60E-01 8.49E-01 2.13E-01 2.05E-01
2.01E-01
res: 9.47E-01 7.34E-01 2.89E-01 4.07E-01 4.49E-01 4.02E-01 3.95E-01
5.91E-01
ene: -1.46E+00 -9.11E-01 -8.63E-01 -8.62E-01 -8.50E-01 -8.27E-01 -6.77E-01
-6.77E-01
ene: -6.71E-01 -4.60E-02 3.95E-01 5.66E-01 5.79E-01 5.80E-01 6.10E-01
7.01E-01
res: 6.28E-03 1.14E-03 4.20E-04 2.78E-04 4.22E-03 2.46E-03 6.24E-05
2.92E-04
res: 4.75E-04 3.70E-03 1.10E-03 2.77E-02 1.61E-01 1.49E-01 5.39E-03
9.77E-03
ene: -1.61E+00 -9.36E-01 -9.35E-01 -8.75E-01 -8.75E-01 -8.75E-01 -6.86E-01
-6.86E-01
ene: -6.86E-01 -1.31E-01 3.39E-01 3.62E-01 3.66E-01 3.69E-01 5.72E-01
5.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 63
eigenvalues (hartree) for 16 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6102E+00 -9.3583E-01 -9.3545E-01 -8.7497E-01 -8.7497E-01 -8.7480E-01
-6.8628E-01 -6.8627E-01 -6.8625E-01 -1.3142E-01 3.3899E-01 3.6166E-01
3.6580E-01 3.6869E-01 5.7216E-01 5.7327E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 7.75E-01 6.94E-01 6.34E-01 8.06E-01 7.51E-01 2.81E-01 2.89E-01
5.20E-01
res: 6.30E-01 6.64E-01 3.78E-01 4.26E-01 6.14E-01 6.07E-01 4.88E-01
3.17E-01
ene: -1.42E+00 -9.62E-01 -9.36E-01 -9.25E-01 -8.55E-01 -8.42E-01 -6.75E-01
-6.42E-01
ene: -5.98E-01 5.03E-03 2.88E-01 4.77E-01 4.84E-01 5.92E-01 6.42E-01
6.82E-01
res: 1.05E-02 8.59E-04 1.30E-03 1.41E-03 7.04E-03 1.00E-02 2.89E-04
4.65E-03
res: 7.56E-03 8.54E-03 4.82E-03 1.21E-02 1.07E-02 3.80E-02 7.92E-03
1.96E-02
ene: -1.61E+00 -9.94E-01 -9.94E-01 -9.72E-01 -9.46E-01 -9.46E-01 -6.94E-01
-6.87E-01
ene: -6.87E-01 -8.71E-02 2.35E-01 3.45E-01 3.56E-01 4.35E-01 5.05E-01
5.10E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 70
eigenvalues (hartree) for 16 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6094E+00 -9.9446E-01 -9.9358E-01 -9.7177E-01 -9.4623E-01 -9.4603E-01
-6.9355E-01 -6.8747E-01 -6.8694E-01 -8.7108E-02 2.3530E-01 3.4526E-01
3.5618E-01 4.3548E-01 5.0484E-01 5.1021E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 7.71E-01 7.42E-01 8.40E-01 8.11E-01 6.27E-01 1.52E-01 1.56E-01
8.00E-01
res: 4.09E-01 5.70E-01 5.82E-01 4.84E-01 4.89E-01 5.12E-01 5.80E-01
5.20E-01
ene: -1.51E+00 -9.84E-01 -9.49E-01 -9.34E-01 -9.17E-01 -8.05E-01 -6.77E-01
-6.46E-01
ene: -6.04E-01 1.17E-01 2.11E-01 4.72E-01 5.65E-01 5.69E-01 6.41E-01
7.30E-01
res: 4.80E-03 2.94E-03 1.10E-03 4.67E-03 4.91E-03 1.04E-02 5.20E-04
1.05E-02
res: 5.49E-03 9.68E-03 3.78E-03 9.07E-03 5.38E-02 1.24E-01 1.57E-02
3.60E-02
ene: -1.61E+00 -1.05E+00 -1.00E+00 -1.00E+00 -9.59E-01 -9.58E-01 -6.99E-01
-6.89E-01
ene: -6.88E-01 -2.31E-02 1.70E-01 3.47E-01 3.54E-01 3.86E-01 4.88E-01
5.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 77
eigenvalues (hartree) for 16 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6096E+00 -1.0475E+00 -1.0049E+00 -1.0044E+00 -9.5852E-01 -9.5830E-01
-6.9933E-01 -6.8857E-01 -6.8848E-01 -2.3129E-02 1.7028E-01 3.4691E-01
3.5426E-01 3.8633E-01 4.8843E-01 5.7548E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 7.76E-01 6.93E-01 6.25E-01 6.17E-01 6.55E-01 6.03E-01 4.06E-01
3.66E-01
res: 5.31E-01 6.02E-01 2.67E-01 6.20E-01 5.86E-01 5.26E-01 4.51E-01
2.07E-01
ene: -1.46E+00 -9.91E-01 -9.55E-01 -8.94E-01 -8.72E-01 -8.51E-01 -6.59E-01
-6.49E-01
ene: -5.88E-01 1.72E-02 2.90E-01 4.30E-01 4.81E-01 5.97E-01 6.61E-01
6.77E-01
res: 8.73E-03 1.50E-03 7.68E-04 4.23E-03 4.62E-03 7.73E-03 1.61E-03
2.87E-03
res: 5.57E-03 5.91E-03 3.88E-03 4.21E-03 3.22E-03 2.44E-02 4.82E-02
1.87E-02
ene: -1.61E+00 -1.03E+00 -9.73E-01 -9.72E-01 -9.69E-01 -9.61E-01 -6.93E-01
-6.89E-01
ene: -6.89E-01 -7.05E-02 2.13E-01 3.40E-01 3.49E-01 3.83E-01 4.74E-01
5.79E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 84
eigenvalues (hartree) for 16 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6094E+00 -1.0294E+00 -9.7273E-01 -9.7244E-01 -9.6929E-01 -9.6118E-01
-6.9329E-01 -6.8908E-01 -6.8903E-01 -7.0528E-02 2.1349E-01 3.4040E-01
3.4930E-01 3.8263E-01 4.7416E-01 5.7864E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 7.75E-01 7.69E-01 4.76E-01 5.76E-01 6.00E-01 7.18E-01 4.40E-01
4.57E-01
res: 5.50E-01 5.03E-01 5.50E-01 6.26E-01 4.95E-01 5.23E-01 6.04E-01
5.55E-01
ene: -1.52E+00 -9.80E-01 -9.37E-01 -9.02E-01 -8.93E-01 -8.82E-01 -6.72E-01
-6.57E-01
ene: -6.27E-01 1.55E-01 2.20E-01 4.71E-01 5.54E-01 6.43E-01 7.12E-01
7.47E-01
res: 8.34E-03 1.81E-03 4.05E-03 5.67E-03 4.39E-03 4.84E-03 1.48E-03
1.75E-03
res: 3.57E-03 1.21E-02 1.33E-02 6.72E-03 1.25E-02 3.86E-02 2.38E-02
4.44E-02
ene: -1.61E+00 -1.03E+00 -9.92E-01 -9.68E-01 -9.67E-01 -9.55E-01 -6.98E-01
-6.92E-01
ene: -6.90E-01 1.25E-02 1.52E-01 2.77E-01 3.58E-01 3.84E-01 4.60E-01
5.56E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 91
eigenvalues (hartree) for 16 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6088E+00 -1.0337E+00 -9.9185E-01 -9.6836E-01 -9.6675E-01 -9.5484E-01
-6.9811E-01 -6.9185E-01 -6.9016E-01 1.2451E-02 1.5191E-01 2.7696E-01
3.5762E-01 3.8421E-01 4.6042E-01 5.5556E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 7.59E-01 7.43E-01 4.72E-01 5.83E-01 7.90E-01 4.71E-01 4.34E-01
6.30E-01
res: 4.89E-01 3.91E-01 5.91E-01 4.90E-01 2.33E-01 5.85E-01 5.71E-01
5.08E-01
ene: -1.47E+00 -9.68E-01 -9.24E-01 -8.99E-01 -8.78E-01 -8.39E-01 -6.65E-01
-6.36E-01
ene: -6.21E-01 4.43E-02 2.16E-01 4.10E-01 4.85E-01 5.37E-01 6.66E-01
7.90E-01
res: 8.58E-03 1.03E-03 1.72E-03 4.24E-03 2.88E-03 4.04E-03 1.62E-03
1.76E-03
res: 3.20E-03 4.99E-03 1.62E-03 5.36E-03 9.77E-03 1.11E-02 1.87E-02
7.33E-02
ene: -1.61E+00 -9.90E-01 -9.53E-01 -9.50E-01 -9.42E-01 -9.22E-01 -6.96E-01
-6.92E-01
ene: -6.88E-01 -2.57E-02 1.84E-01 2.80E-01 3.57E-01 4.16E-01 4.96E-01
5.22E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 98
eigenvalues (hartree) for 16 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6093E+00 -9.8965E-01 -9.5255E-01 -9.5017E-01 -9.4229E-01 -9.2219E-01
-6.9636E-01 -6.9196E-01 -6.8820E-01 -2.5651E-02 1.8379E-01 2.7953E-01
3.5652E-01 4.1553E-01 4.9648E-01 5.2161E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 3.63E-01 8.45E-01 5.94E-01 4.53E-01 5.04E-01 3.54E-01 2.09E-01
4.31E-01
res: 7.12E-01 5.87E-01 5.51E-01 1.85E-02 5.85E-01 4.68E-01 5.87E-01
4.90E-01
ene: -1.49E+00 -1.06E+00 -1.04E+00 -9.96E-01 -9.51E-01 -9.14E-01 -6.90E-01
-6.80E-01
ene: -6.55E-01 1.19E-01 1.77E-01 4.56E-01 4.82E-01 5.86E-01 6.63E-01
8.84E-01
res: 5.26E-03 5.53E-06 1.17E-03 5.60E-03 1.48E-03 7.51E-03 1.82E-04
1.07E-04
res: 1.76E-03 8.31E-04 1.00E-02 2.84E-03 6.86E-03 6.62E-03 9.85E-03
8.96E-03
ene: -1.61E+00 -1.08E+00 -1.06E+00 -1.05E+00 -9.98E-01 -9.98E-01 -7.00E-01
-6.92E-01
ene: -6.92E-01 5.64E-02 9.48E-02 3.24E-01 3.39E-01 3.56E-01 3.57E-01
6.51E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 105
eigenvalues (hartree) for 16 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6091E+00 -1.0789E+00 -1.0648E+00 -1.0536E+00 -9.9802E-01 -9.9772E-01
-7.0004E-01 -6.9193E-01 -6.9182E-01 5.6384E-02 9.4828E-02 3.2406E-01
3.3946E-01 3.5576E-01 3.5694E-01 6.5073E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 9.66E-01 8.77E-01 5.01E-01 3.61E-01 6.66E-01 5.33E-01 4.55E-01
3.84E-01
res: 4.62E-01 4.01E-01 4.91E-01 4.75E-01 6.79E-01 5.71E-01 4.41E-01
2.35E-01
ene: -1.45E+00 -1.06E+00 -9.99E-01 -9.78E-01 -8.88E-01 -8.75E-01 -6.75E-01
-6.44E-01
ene: -5.84E-01 1.33E-01 1.84E-01 3.59E-01 4.79E-01 5.86E-01 6.42E-01
7.05E-01
res: 2.02E-02 6.81E-04 5.59E-04 1.78E-03 1.57E-02 1.72E-02 9.01E-04
2.19E-03
res: 9.92E-03 5.04E-03 7.00E-03 8.72E-03 1.61E-02 4.35E-02 9.55E-03
4.38E-03
ene: -1.61E+00 -1.08E+00 -1.03E+00 -1.03E+00 -1.02E+00 -1.02E+00 -6.97E-01
-6.95E-01
ene: -6.92E-01 6.45E-02 9.86E-02 2.51E-01 3.23E-01 4.07E-01 4.84E-01
5.55E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 112
eigenvalues (hartree) for 16 bands
after 3 non-SCF iterations with 4 CG line minimizations
-1.6079E+00 -1.0768E+00 -1.0316E+00 -1.0310E+00 -1.0202E+00 -1.0199E+00
-6.9687E-01 -6.9472E-01 -6.9185E-01 6.4479E-02 9.8636E-02 2.5093E-01
3.2297E-01 4.0729E-01 4.8438E-01 5.5547E-01
Total charge density [el/Bohr^3]
, Maximum= 1.1300E+00 at reduced coord. 0.9167 0.9583 0.9583
, Minimum= 2.5261E-04 at reduced coord. 0.7500 0.7500 0.7500
ETOT 2 -46.837612999231 -2.980E-01 1.605E-01 1.354E+04 0.000E+00
0.000E+00
scprqt: <Vxc>= -2.5149941E-01 hartree
Pulay update with 1 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.473 0.527
ITER STEP NUMBER 3
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 5.97E-02 2.45E-02 2.04E-02 1.96E-02 1.95E-02 2.48E-02 2.56E-03
2.70E-03
res: 5.18E-03 6.91E-02 2.31E-02 2.04E-02 2.67E-02 1.97E-02 2.10E-02
2.67E-02
ene: -5.90E-01 -5.28E-03 -5.23E-03 -5.07E-03 1.35E-02 7.76E-02 7.79E-02
8.62E-02
ene: 8.63E-02 8.68E-02 4.28E-01 4.29E-01 4.29E-01 4.79E-01 7.30E-01
7.38E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 119
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.9009E-01 -5.2810E-03 -5.2318E-03 -5.0672E-03 1.3499E-02 7.7580E-02
7.7935E-02 8.6212E-02 8.6342E-02 8.6787E-02 4.2842E-01 4.2852E-01
4.2875E-01 4.7852E-01 7.3016E-01 7.3824E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 7.90E-02 1.18E-02 1.50E-02 1.33E-02 2.18E-02 2.10E-02 2.81E-02
8.84E-03
res: 7.93E-03 8.28E-02 4.39E-02 2.23E-02 2.26E-02 2.76E-02 2.00E-02
1.91E-02
ene: -5.82E-01 -1.02E-01 -1.71E-02 -1.61E-02 3.51E-02 4.28E-02 4.38E-02
6.27E-02
ene: 6.35E-02 1.22E-01 3.84E-01 4.19E-01 4.20E-01 5.61E-01 6.64E-01
6.66E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 126
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.8174E-01 -1.0173E-01 -1.7148E-02 -1.6131E-02 3.5052E-02 4.2769E-02
4.3774E-02 6.2716E-02 6.3464E-02 1.2240E-01 3.8366E-01 4.1939E-01
4.2017E-01 5.6096E-01 6.6389E-01 6.6610E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 9.01E-02 1.69E-02 6.86E-03 7.00E-03 1.37E-02 1.45E-02 5.13E-02
1.63E-02
res: 1.68E-02 8.49E-02 6.59E-02 2.39E-02 2.26E-02 3.73E-02 1.04E-02
2.01E-02
ene: -5.74E-01 -1.47E-01 -2.72E-02 -2.46E-02 -3.49E-03 4.04E-02 4.12E-02
6.05E-02
ene: 6.22E-02 1.58E-01 4.04E-01 4.24E-01 4.25E-01 5.54E-01 6.41E-01
6.75E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 133
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7420E-01 -1.4713E-01 -2.7180E-02 -2.4587E-02 -3.4894E-03 4.0368E-02
4.1213E-02 6.0451E-02 6.2226E-02 1.5843E-01 4.0419E-01 4.2432E-01
4.2453E-01 5.5380E-01 6.4117E-01 6.7527E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.02E-01 2.07E-02 1.31E-02 1.33E-02 1.41E-02 2.88E-03 4.08E-02
1.79E-02
res: 1.76E-02 1.03E-01 4.57E-02 2.55E-02 2.58E-02 3.18E-02 5.00E-02
2.56E-02
ene: -5.78E-01 -1.11E-01 -3.02E-02 -2.90E-02 1.20E-02 4.92E-02 5.65E-02
5.68E-02
ene: 6.79E-02 1.50E-01 3.39E-01 4.34E-01 4.35E-01 5.58E-01 6.16E-01
7.74E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 140
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7829E-01 -1.1053E-01 -3.0153E-02 -2.9014E-02 1.1958E-02 4.9197E-02
5.6480E-02 5.6805E-02 6.7906E-02 1.5033E-01 3.3932E-01 4.3428E-01
4.3507E-01 5.5823E-01 6.1583E-01 7.7445E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.02E-01 1.81E-02 5.79E-03 1.08E-02 1.23E-02 1.27E-02 4.59E-02
2.44E-02
res: 2.39E-02 9.76E-02 6.54E-02 3.37E-02 2.63E-02 3.11E-02 2.94E-02
1.69E-02
ene: -5.71E-01 -1.46E-01 -5.31E-02 -3.52E-02 8.48E-03 5.05E-02 5.30E-02
6.20E-02
ene: 6.73E-02 2.14E-01 3.44E-01 4.25E-01 4.44E-01 5.75E-01 6.44E-01
6.92E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 147
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7091E-01 -1.4608E-01 -5.3078E-02 -3.5234E-02 8.4772E-03 5.0494E-02
5.2969E-02 6.1993E-02 6.7264E-02 2.1397E-01 3.4409E-01 4.2523E-01
4.4401E-01 5.7521E-01 6.4390E-01 6.9228E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 1.04E-01 1.57E-02 5.24E-03 1.85E-02 1.37E-02 1.36E-02 4.14E-02
2.76E-02
res: 1.39E-02 1.11E-01 6.50E-02 3.32E-02 2.35E-02 3.87E-02 2.25E-02
2.52E-02
ene: -5.75E-01 -1.34E-01 -5.37E-02 -2.36E-02 3.65E-02 6.42E-02 6.78E-02
7.42E-02
ene: 8.67E-02 1.94E-01 3.71E-01 4.18E-01 4.29E-01 5.96E-01 6.52E-01
7.11E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 154
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7538E-01 -1.3428E-01 -5.3717E-02 -2.3631E-02 3.6492E-02 6.4184E-02
6.7807E-02 7.4150E-02 8.6654E-02 1.9390E-01 3.7149E-01 4.1832E-01
4.2944E-01 5.9590E-01 6.5162E-01 7.1146E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.05E-01 1.85E-02 5.59E-05 1.37E-02 1.27E-02 9.93E-03 5.34E-02
3.09E-02
res: 3.12E-02 8.35E-02 4.01E-02 3.93E-02 3.08E-02 3.06E-02 3.20E-02
2.07E-02
ene: -5.63E-01 -1.60E-01 -4.54E-02 -4.50E-02 -2.12E-02 -8.87E-03 3.84E-03
4.73E-02
ene: 4.85E-02 2.35E-01 2.86E-01 4.65E-01 4.65E-01 5.62E-01 5.85E-01
7.95E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 161
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.6348E-01 -1.5993E-01 -4.5385E-02 -4.5015E-02 -2.1189E-02 -8.8670E-03
3.8438E-03 4.7329E-02 4.8482E-02 2.3523E-01 2.8608E-01 4.6508E-01
4.6520E-01 5.6197E-01 5.8486E-01 7.9511E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 1.03E-01 9.93E-03 1.37E-02 1.60E-02 8.89E-03 1.06E-02 3.59E-02
4.08E-02
res: 2.81E-02 9.90E-02 4.04E-02 2.70E-02 4.25E-02 2.03E-02 4.35E-02
2.38E-02
ene: -5.68E-01 -1.54E-01 -5.76E-02 -5.73E-02 -7.80E-03 8.36E-03 2.72E-02
2.99E-02
ene: 3.52E-02 2.53E-01 3.19E-01 3.89E-01 4.61E-01 5.63E-01 6.59E-01
7.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 168
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.6798E-01 -1.5400E-01 -5.7560E-02 -5.7315E-02 -7.7971E-03 8.3628E-03
2.7177E-02 2.9883E-02 3.5227E-02 2.5279E-01 3.1912E-01 3.8927E-01
4.6068E-01 5.6326E-01 6.5890E-01 7.2450E-01
Total charge density [el/Bohr^3]
, Maximum= 7.9594E-01 at reduced coord. 0.9167 0.9583 0.9583
, Minimum= 9.1622E-04 at reduced coord. 0.5000 0.5000 0.5000
ETOT 3 -55.376532335146 -8.539E+00 1.110E-01 1.476E+03 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.3387774E-01 hartree
Pulay update with 2 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.244 0.318 0.438
ITER STEP NUMBER 4
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 4.03E-04 2.82E-04 2.68E-04 3.28E-04 6.83E-04 1.63E-04 2.78E-04
6.52E-04
res: 6.48E-04 6.56E-04 8.84E-04 8.68E-04 9.01E-04 3.08E-04 4.42E-04
2.92E-04
ene: -6.35E-01 -9.47E-02 -6.08E-02 -6.08E-02 -6.08E-02 3.71E-02 3.71E-02
3.71E-02
ene: 3.72E-02 3.72E-02 3.35E-01 3.35E-01 3.35E-01 3.88E-01 6.44E-01
6.49E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 175
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.3477E-01 -9.4651E-02 -6.0824E-02 -6.0824E-02 -6.0823E-02 3.7107E-02
3.7107E-02 3.7108E-02 3.7235E-02 3.7239E-02 3.3481E-01 3.3481E-01
3.3481E-01 3.8784E-01 6.4401E-01 6.4918E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 3.00E-04 1.26E-03 4.52E-04 4.35E-04 7.77E-04 2.11E-04 1.76E-04
2.87E-04
res: 2.73E-04 1.50E-03 8.36E-04 7.21E-04 7.06E-04 4.92E-04 6.80E-04
2.66E-04
ene: -6.28E-01 -1.88E-01 -7.50E-02 -7.50E-02 -2.02E-02 3.17E-03 3.18E-03
2.07E-02
ene: 2.07E-02 4.65E-02 2.92E-01 3.22E-01 3.22E-01 4.64E-01 5.76E-01
5.81E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 182
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.2776E-01 -1.8801E-01 -7.5046E-02 -7.5044E-02 -2.0226E-02 3.1735E-03
3.1800E-03 2.0744E-02 2.0748E-02 4.6478E-02 2.9225E-01 3.2227E-01
3.2228E-01 4.6418E-01 5.7553E-01 5.8099E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 2.12E-04 1.37E-03 5.26E-04 6.05E-04 5.86E-04 7.11E-05 1.52E-04
1.59E-04
res: 2.03E-04 1.46E-03 1.03E-03 7.01E-04 7.20E-04 1.98E-04 9.25E-04
4.58E-04
ene: -6.20E-01 -2.33E-01 -8.54E-02 -8.54E-02 -5.37E-02 5.29E-04 5.31E-04
2.08E-02
ene: 2.08E-02 7.31E-02 3.19E-01 3.27E-01 3.27E-01 4.59E-01 5.51E-01
5.86E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 189
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.2015E-01 -2.3348E-01 -8.5410E-02 -8.5409E-02 -5.3706E-02 5.2941E-04
5.3118E-04 2.0753E-02 2.0754E-02 7.3137E-02 3.1867E-01 3.2730E-01
3.2730E-01 4.5947E-01 5.5062E-01 5.8568E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 2.83E-04 1.33E-03 5.55E-04 5.51E-04 5.55E-04 4.10E-04 1.28E-04
1.29E-04
res: 2.63E-05 1.45E-03 7.79E-04 6.75E-04 6.68E-04 3.79E-04 4.82E-04
1.09E-02
ene: -6.25E-01 -1.99E-01 -9.05E-02 -9.05E-02 -3.59E-02 5.11E-03 1.70E-02
1.70E-02
ene: 2.94E-02 6.94E-02 2.46E-01 3.37E-01 3.37E-01 4.73E-01 5.21E-01
6.56E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 196
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.2538E-01 -1.9909E-01 -9.0542E-02 -9.0534E-02 -3.5879E-02 5.1055E-03
1.6953E-02 1.6954E-02 2.9418E-02 6.9401E-02 2.4637E-01 3.3659E-01
3.3660E-01 4.7342E-01 5.2066E-01 6.5618E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.86E-04 1.42E-03 6.93E-04 6.30E-04 4.18E-04 8.59E-05 2.90E-04
1.09E-04
res: 1.75E-04 1.44E-03 8.23E-04 7.92E-04 6.94E-04 3.98E-04 1.14E-03
1.55E-03
ene: -6.18E-01 -2.34E-01 -1.16E-01 -9.68E-02 -3.62E-02 1.03E-02 1.23E-02
2.36E-02
ene: 2.68E-02 1.31E-01 2.48E-01 3.35E-01 3.47E-01 4.97E-01 5.35E-01
5.98E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 203
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.1767E-01 -2.3382E-01 -1.1635E-01 -9.6766E-02 -3.6222E-02 1.0291E-02
1.2293E-02 2.3583E-02 2.6820E-02 1.3104E-01 2.4751E-01 3.3529E-01
3.4657E-01 4.9727E-01 5.3506E-01 5.9753E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 2.07E-04 1.41E-03 6.12E-04 5.01E-04 5.04E-04 1.98E-04 2.27E-04
8.07E-05
res: 2.26E-04 1.53E-03 9.28E-04 8.02E-04 6.99E-04 7.10E-04 4.15E-04
4.55E-03
ene: -6.20E-01 -2.23E-01 -1.17E-01 -8.30E-02 -1.07E-02 2.22E-02 2.72E-02
3.57E-02
ene: 4.56E-02 1.08E-01 2.77E-01 3.29E-01 3.32E-01 5.11E-01 5.65E-01
5.99E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 210
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.2022E-01 -2.2264E-01 -1.1718E-01 -8.3024E-02 -1.0664E-02 2.2202E-02
2.7204E-02 3.5681E-02 4.5629E-02 1.0841E-01 2.7742E-01 3.2911E-01
3.3216E-01 5.1106E-01 5.6547E-01 5.9899E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.32E-04 1.45E-03 7.12E-04 7.62E-04 3.38E-04 4.62E-04 1.63E-07
8.41E-06
res: 1.12E-04 1.41E-03 5.95E-04 7.37E-04 7.23E-04 3.89E-04 2.14E-04
3.96E-02
ene: -6.15E-01 -2.45E-01 -1.07E-01 -1.07E-01 -6.30E-02 -5.33E-02 -3.20E-02
1.04E-02
ene: 1.05E-02 1.55E-01 1.91E-01 3.68E-01 3.68E-01 4.90E-01 4.90E-01
6.70E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 217
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.1517E-01 -2.4545E-01 -1.0728E-01 -1.0725E-01 -6.3049E-02 -5.3275E-02
-3.1980E-02 1.0380E-02 1.0456E-02 1.5538E-01 1.9129E-01 3.6835E-01
3.6838E-01 4.8967E-01 4.9020E-01 6.7008E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 2.05E-04 1.42E-03 8.68E-04 7.14E-04 1.54E-04 2.77E-04 6.02E-05
1.82E-04
res: 4.07E-05 1.44E-03 2.65E-04 6.91E-04 6.37E-04 3.66E-04 1.43E-03
2.03E-02
ene: -6.15E-01 -2.41E-01 -1.20E-01 -1.20E-01 -4.72E-02 -3.20E-02 -1.06E-02
-9.71E-03
ene: -1.63E-03 1.75E-01 2.14E-01 3.04E-01 3.61E-01 4.90E-01 5.58E-01
5.98E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 224
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.1510E-01 -2.4093E-01 -1.1989E-01 -1.1979E-01 -4.7195E-02 -3.2034E-02
-1.0622E-02 -9.7054E-03 -1.6294E-03 1.7501E-01 2.1425E-01 3.0430E-01
3.6096E-01 4.8980E-01 5.5815E-01 5.9771E-01
Total charge density [el/Bohr^3]
, Maximum= 7.4228E-01 at reduced coord. 0.9167 0.9583 0.9583
, Minimum= 1.1327E-03 at reduced coord. 0.5000 0.5000 0.5000
ETOT 4 -56.072604877977 -6.961E-01 3.964E-02 7.169E+02 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4573442E-01 hartree
Pulay update with 3 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.99 -1.47 0.250
0.236
ITER STEP NUMBER 5
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.74E-04 4.19E-04 2.37E-04 2.37E-04 2.42E-04 2.61E-04 2.57E-04
2.80E-04
res: 7.74E-06 6.10E-06 2.31E-04 2.31E-04 2.32E-04 5.26E-04 1.51E-04
7.12E-06
ene: -6.43E-01 -1.46E-01 -6.74E-02 -6.74E-02 -6.74E-02 2.65E-02 2.65E-02
3.18E-02
ene: 3.18E-02 3.18E-02 2.92E-01 2.92E-01 2.92E-01 3.72E-01 6.19E-01
6.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 231
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.4310E-01 -1.4629E-01 -6.7354E-02 -6.7354E-02 -6.7354E-02 2.6473E-02
2.6473E-02 3.1752E-02 3.1752E-02 3.1753E-02 2.9168E-01 2.9168E-01
2.9168E-01 3.7198E-01 6.1896E-01 6.2377E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.40E-04 8.98E-04 2.90E-04 2.88E-04 5.57E-04 1.99E-05 1.71E-05
1.25E-04
res: 1.20E-04 6.88E-04 5.32E-04 2.06E-04 1.93E-04 5.43E-04 1.88E-04
5.38E-05
ene: -6.36E-01 -2.20E-01 -8.39E-02 -8.39E-02 -3.55E-02 -8.83E-03 -8.83E-03
1.75E-02
ene: 1.75E-02 2.58E-02 2.57E-01 2.78E-01 2.78E-01 4.45E-01 5.56E-01
5.59E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 238
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.3566E-01 -2.2047E-01 -8.3898E-02 -8.3898E-02 -3.5507E-02 -8.8343E-03
-8.8342E-03 1.7471E-02 1.7471E-02 2.5794E-02 2.5707E-01 2.7779E-01
2.7779E-01 4.4463E-01 5.5627E-01 5.5868E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 8.41E-05 9.82E-04 3.11E-04 3.33E-04 3.58E-04 9.59E-05 9.64E-05
1.58E-05
res: 1.91E-05 5.21E-04 8.01E-04 2.40E-04 2.42E-04 2.40E-04 5.08E-04
7.59E-05
ene: -6.28E-01 -2.64E-01 -9.56E-02 -9.56E-02 -6.31E-02 -2.75E-03 -2.75E-03
8.85E-03
ene: 8.85E-03 3.70E-02 2.84E-01 2.84E-01 2.88E-01 4.41E-01 5.36E-01
5.64E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 245
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.2753E-01 -2.6421E-01 -9.5632E-02 -9.5632E-02 -6.3138E-02 -2.7508E-03
-2.7508E-03 8.8504E-03 8.8504E-03 3.7027E-02 2.8366E-01 2.8366E-01
2.8815E-01 4.4108E-01 5.3646E-01 5.6442E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.17E-04 8.32E-04 3.48E-04 3.48E-04 1.70E-04 1.03E-04 1.02E-04
1.02E-04
res: 4.23E-06 9.19E-04 4.03E-04 2.80E-04 2.80E-04 2.24E-04 3.62E-04
2.15E-03
ene: -6.33E-01 -2.33E-01 -9.95E-02 -9.95E-02 -4.61E-02 -6.98E-03 1.21E-02
1.21E-02
ene: 1.82E-02 4.62E-02 2.08E-01 2.94E-01 2.94E-01 4.59E-01 4.97E-01
6.04E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 252
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.3313E-01 -2.3254E-01 -9.9481E-02 -9.9481E-02 -4.6072E-02 -6.9838E-03
1.2097E-02 1.2098E-02 1.8188E-02 4.6161E-02 2.0779E-01 2.9354E-01
2.9354E-01 4.5941E-01 4.9664E-01 6.0438E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 3.47E-05 9.44E-04 4.44E-04 3.92E-04 1.28E-04 3.51E-05 8.50E-05
2.38E-05
res: 1.29E-04 6.53E-04 3.94E-04 4.88E-04 3.39E-04 1.87E-04 3.60E-04
1.85E-04
ene: -6.25E-01 -2.67E-01 -1.25E-01 -1.06E-01 -4.42E-02 -1.99E-03 4.58E-03
1.38E-02
ene: 2.15E-02 9.88E-02 2.09E-01 3.02E-01 3.04E-01 4.84E-01 5.08E-01
5.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 259
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.2489E-01 -2.6664E-01 -1.2495E-01 -1.0572E-01 -4.4225E-02 -1.9923E-03
4.5781E-03 1.3775E-02 2.1502E-02 9.8836E-02 2.0931E-01 3.0162E-01
3.0434E-01 4.8425E-01 5.0754E-01 5.7270E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 1.00E-04 9.48E-04 3.99E-04 3.30E-04 1.91E-04 9.34E-05 9.37E-05
7.94E-05
res: 2.57E-05 6.47E-04 5.27E-04 4.41E-04 2.40E-04 4.47E-04 7.22E-04
6.45E-03
ene: -6.28E-01 -2.55E-01 -1.25E-01 -9.16E-02 -1.89E-02 1.33E-02 2.26E-02
2.92E-02
ene: 3.59E-02 7.58E-02 2.40E-01 2.88E-01 2.96E-01 4.95E-01 5.35E-01
5.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 266
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.2761E-01 -2.5546E-01 -1.2547E-01 -9.1583E-02 -1.8931E-02 1.3310E-02
2.2554E-02 2.9177E-02 3.5883E-02 7.5814E-02 2.4019E-01 2.8837E-01
2.9555E-01 4.9461E-01 5.3464E-01 5.4722E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 2.34E-05 9.13E-04 4.46E-04 4.69E-04 1.15E-04 5.38E-05 5.13E-07
8.96E-05
res: 9.12E-05 8.85E-04 1.33E-04 4.24E-04 4.40E-04 5.97E-05 1.39E-04
7.17E-03
ene: -6.22E-01 -2.78E-01 -1.16E-01 -1.16E-01 -6.95E-02 -6.83E-02 -4.61E-02
2.52E-03
ene: 2.52E-03 1.25E-01 1.53E-01 3.28E-01 3.28E-01 4.64E-01 4.83E-01
5.98E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 273
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.2217E-01 -2.7832E-01 -1.1601E-01 -1.1599E-01 -6.9497E-02 -6.8264E-02
-4.6122E-02 2.5179E-03 2.5204E-03 1.2473E-01 1.5293E-01 3.2784E-01
3.2786E-01 4.6426E-01 4.8258E-01 5.9813E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 5.92E-06 9.28E-04 4.95E-04 4.14E-04 3.71E-05 6.80E-05 1.14E-04
1.39E-05
res: 1.09E-04 9.64E-04 1.95E-05 4.48E-04 3.57E-04 2.73E-05 5.04E-04
2.14E-04
ene: -6.22E-01 -2.75E-01 -1.31E-01 -1.27E-01 -6.05E-02 -4.18E-02 -2.31E-02
-1.64E-02
ene: -9.34E-03 1.46E-01 1.70E-01 2.76E-01 3.18E-01 4.81E-01 5.23E-01
5.71E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 280
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.2212E-01 -2.7454E-01 -1.3073E-01 -1.2670E-01 -6.0479E-02 -4.1822E-02
-2.3127E-02 -1.6441E-02 -9.3365E-03 1.4640E-01 1.7027E-01 2.7619E-01
3.1780E-01 4.8113E-01 5.2262E-01 5.7076E-01
Total charge density [el/Bohr^3]
, Maximum= 7.4453E-01 at reduced coord. 0.9167 0.9583 0.9583
, Minimum= 1.1774E-03 at reduced coord. 0.5000 0.5000 0.5000
ETOT 5 -56.228980419972 -1.564E-01 7.172E-03 4.857E+02 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.4727098E-01 hartree
Pulay update with 4 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.27 1.17 -1.47
0.549E-02 0.307E-01
ITER STEP NUMBER 6
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 2.10E-03 3.27E-03 1.92E-03 1.92E-03 2.29E-03 1.13E-03 4.94E-04
2.59E-03
res: 2.59E-03 2.59E-03 4.18E-03 4.18E-03 4.36E-03 1.19E-03 1.15E-03
3.70E-03
ene: -5.80E-01 -1.90E-01 -4.05E-02 -4.05E-02 -4.04E-02 7.77E-02 7.77E-02
7.77E-02
ene: 9.81E-02 9.83E-02 2.88E-01 2.88E-01 2.88E-01 3.62E-01 5.98E-01
6.05E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 287
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7977E-01 -1.9039E-01 -4.0500E-02 -4.0499E-02 -4.0382E-02 7.7690E-02
7.7690E-02 7.7695E-02 9.8066E-02 9.8285E-02 2.8800E-01 2.8800E-01
2.8815E-01 3.6199E-01 5.9811E-01 6.0477E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.72E-03 4.43E-03 2.51E-03 2.47E-03 4.39E-03 9.06E-04 5.63E-04
9.49E-04
res: 8.57E-04 3.46E-03 3.84E-03 3.46E-03 3.45E-03 1.42E-03 9.85E-04
1.05E-03
ene: -5.68E-01 -2.50E-01 -5.82E-02 -5.82E-02 -2.52E-02 6.21E-02 6.21E-02
7.99E-02
ene: 8.44E-02 8.44E-02 2.52E-01 2.61E-01 2.61E-01 4.32E-01 5.46E-01
5.47E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 294
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.6817E-01 -2.4976E-01 -5.8226E-02 -5.8226E-02 -2.5222E-02 6.2136E-02
6.2139E-02 7.9942E-02 8.4385E-02 8.4387E-02 2.5158E-01 2.6099E-01
2.6099E-01 4.3189E-01 5.4610E-01 5.4721E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.26E-03 4.87E-03 2.75E-03 2.70E-03 2.85E-03 2.70E-04 8.14E-04
5.86E-04
res: 5.90E-04 5.28E-03 3.35E-03 3.27E-03 4.34E-03 6.40E-04 1.38E-03
1.07E-03
ene: -5.54E-01 -2.95E-01 -6.99E-02 -6.99E-02 -3.54E-02 6.46E-02 6.46E-02
7.07E-02
ene: 8.39E-02 8.39E-02 2.64E-01 2.64E-01 2.86E-01 4.28E-01 5.35E-01
5.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 301
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.5450E-01 -2.9498E-01 -6.9921E-02 -6.9916E-02 -3.5398E-02 6.4573E-02
6.4582E-02 7.0653E-02 8.3871E-02 8.3872E-02 2.6431E-01 2.6432E-01
2.8610E-01 4.2817E-01 5.3500E-01 5.4979E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.58E-03 4.32E-03 2.72E-03 2.72E-03 2.45E-03 1.91E-03 4.83E-04
4.83E-04
res: 5.12E-04 4.33E-03 3.78E-03 3.16E-03 3.16E-03 1.34E-03 1.26E-03
1.42E-03
ene: -5.64E-01 -2.62E-01 -7.64E-02 -7.64E-02 -5.50E-03 4.98E-02 8.17E-02
8.36E-02
ene: 8.36E-02 9.44E-02 2.05E-01 2.72E-01 2.72E-01 4.61E-01 4.81E-01
5.73E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 308
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.6411E-01 -2.6234E-01 -7.6406E-02 -7.6406E-02 -5.4953E-03 4.9818E-02
8.1657E-02 8.3566E-02 8.3566E-02 9.4376E-02 2.0501E-01 2.7230E-01
2.7230E-01 4.6067E-01 4.8101E-01 5.7273E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.05E-03 4.65E-03 3.17E-03 2.90E-03 1.65E-03 1.45E-03 4.41E-04
3.32E-04
res: 6.08E-04 4.64E-03 3.59E-03 3.40E-03 3.15E-03 1.59E-03 1.45E-03
6.73E-04
ene: -5.50E-01 -3.01E-01 -1.07E-01 -8.37E-02 9.20E-03 5.85E-02 7.93E-02
8.77E-02
ene: 9.05E-02 1.23E-01 2.04E-01 2.82E-01 2.93E-01 4.78E-01 5.02E-01
5.50E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 315
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.4994E-01 -3.0107E-01 -1.0721E-01 -8.3690E-02 9.2014E-03 5.8504E-02
7.9326E-02 8.7670E-02 9.0491E-02 1.2317E-01 2.0362E-01 2.8186E-01
2.9307E-01 4.7788E-01 5.0220E-01 5.4990E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 1.22E-03 4.53E-03 3.25E-03 2.58E-03 1.91E-03 9.20E-04 8.46E-04
3.51E-04
res: 9.29E-04 4.86E-03 4.03E-03 3.32E-03 3.56E-03 1.64E-03 1.72E-03
1.31E-03
ene: -5.55E-01 -2.89E-01 -1.08E-01 -6.78E-02 2.17E-02 7.87E-02 9.16E-02
9.37E-02
ene: 1.03E-01 1.11E-01 2.35E-01 2.70E-01 2.89E-01 4.85E-01 5.20E-01
5.36E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 322
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.5480E-01 -2.8875E-01 -1.0785E-01 -6.7803E-02 2.1714E-02 7.8726E-02
9.1629E-02 9.3733E-02 1.0335E-01 1.1070E-01 2.3477E-01 2.7027E-01
2.8913E-01 4.8534E-01 5.1959E-01 5.3554E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 9.30E-04 4.81E-03 3.13E-03 3.12E-03 1.24E-03 2.26E-03 4.60E-07
1.01E-04
res: 1.02E-04 4.69E-03 2.79E-03 3.14E-03 3.13E-03 7.51E-04 1.44E-03
1.73E-04
ene: -5.45E-01 -3.13E-01 -9.59E-02 -9.59E-02 -1.94E-02 -1.45E-03 3.51E-02
8.08E-02
ene: 8.08E-02 1.43E-01 1.47E-01 3.05E-01 3.05E-01 4.48E-01 5.01E-01
5.60E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 329
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.4498E-01 -3.1339E-01 -9.5897E-02 -9.5897E-02 -1.9394E-02 -1.4450E-03
3.5134E-02 8.0774E-02 8.0774E-02 1.4341E-01 1.4727E-01 3.0468E-01
3.0468E-01 4.4834E-01 5.0050E-01 5.5975E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 7.35E-04 4.69E-03 3.84E-03 2.90E-03 6.25E-04 1.09E-03 6.62E-04
4.33E-04
res: 2.05E-04 4.70E-03 1.39E-03 3.05E-03 2.72E-03 1.31E-03 1.61E-03
5.57E-04
ene: -5.45E-01 -3.11E-01 -1.13E-01 -1.06E-01 1.40E-02 2.89E-02 4.42E-02
6.10E-02
ene: 6.98E-02 1.37E-01 1.72E-01 2.75E-01 2.87E-01 4.95E-01 4.95E-01
5.49E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 336
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.4486E-01 -3.1129E-01 -1.1279E-01 -1.0616E-01 1.3994E-02 2.8911E-02
4.4165E-02 6.1016E-02 6.9789E-02 1.3700E-01 1.7205E-01 2.7497E-01
2.8731E-01 4.9468E-01 4.9528E-01 5.4910E-01
Total charge density [el/Bohr^3]
, Maximum= 6.1114E-01 at reduced coord. 0.9167 0.9583 0.9583
, Minimum= 1.8215E-03 at reduced coord. 0.5000 0.5000 0.5000
ETOT 6 -56.642107887142 -4.131E-01 5.275E-03 5.294E+01 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.6541165E-01 hartree
Pulay update with 5 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.257 0.757 1.02
-1.07 0.166E-01
ITER STEP NUMBER 7
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 7.21E-05 1.10E-04 6.80E-05 6.81E-05 7.38E-05 7.20E-05 7.19E-05
7.20E-05
res: 2.36E-05 2.29E-05 1.04E-04 1.04E-04 1.11E-04 4.22E-05 3.25E-05
3.15E-04
ene: -6.04E-01 -1.99E-01 -5.80E-02 -5.80E-02 -5.80E-02 5.47E-02 5.47E-02
5.47E-02
ene: 7.21E-02 7.21E-02 2.71E-01 2.71E-01 2.71E-01 3.45E-01 5.85E-01
5.87E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 343
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.0385E-01 -1.9911E-01 -5.7987E-02 -5.7987E-02 -5.7987E-02 5.4738E-02
5.4738E-02 5.4738E-02 7.2123E-02 7.2123E-02 2.7148E-01 2.7148E-01
2.7148E-01 3.4454E-01 5.8467E-01 5.8674E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 5.99E-05 1.06E-04 7.23E-05 7.30E-05 1.08E-04 1.97E-05 2.52E-05
4.52E-05
res: 2.33E-05 2.57E-05 1.02E-04 9.51E-05 9.44E-05 4.72E-05 1.97E-05
2.31E-05
ene: -5.93E-01 -2.60E-01 -7.58E-02 -7.58E-02 -4.14E-02 3.65E-02 3.65E-02
5.58E-02
ene: 5.82E-02 5.82E-02 2.36E-01 2.47E-01 2.47E-01 4.15E-01 5.31E-01
5.31E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 350
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.9295E-01 -2.5984E-01 -7.5813E-02 -7.5813E-02 -4.1408E-02 3.6539E-02
3.6539E-02 5.5796E-02 5.8224E-02 5.8224E-02 2.3573E-01 2.4679E-01
2.4679E-01 4.1510E-01 5.3063E-01 5.3087E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 3.96E-05 1.08E-04 7.49E-05 7.40E-05 1.04E-04 1.41E-05 2.81E-05
7.89E-05
res: 7.90E-06 7.98E-06 9.09E-05 8.82E-05 1.15E-04 1.98E-05 4.79E-05
1.85E-05
ene: -5.80E-01 -3.05E-01 -8.76E-02 -8.76E-02 -5.36E-02 3.87E-02 3.87E-02
4.86E-02
ene: 5.72E-02 5.72E-02 2.51E-01 2.51E-01 2.71E-01 4.12E-01 5.16E-01
5.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 357
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.8028E-01 -3.0470E-01 -8.7557E-02 -8.7557E-02 -5.3606E-02 3.8721E-02
3.8721E-02 4.8618E-02 5.7169E-02 5.7169E-02 2.5074E-01 2.5074E-01
2.7060E-01 4.1179E-01 5.1621E-01 5.3484E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 5.54E-05 9.80E-05 7.53E-05 7.53E-05 1.05E-04 4.42E-05 6.38E-05
1.91E-05
res: 1.91E-05 1.09E-05 1.00E-04 8.94E-05 8.94E-05 3.53E-05 3.56E-05
5.44E-05
ene: -5.89E-01 -2.72E-01 -9.40E-02 -9.40E-02 -2.45E-02 2.56E-02 5.72E-02
5.72E-02
ene: 5.94E-02 6.78E-02 1.88E-01 2.59E-01 2.59E-01 4.42E-01 4.65E-01
5.60E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 364
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.8915E-01 -2.7222E-01 -9.4049E-02 -9.4049E-02 -2.4490E-02 2.5568E-02
5.7167E-02 5.7167E-02 5.9420E-02 6.7766E-02 1.8835E-01 2.5901E-01
2.5901E-01 4.4200E-01 4.6529E-01 5.6036E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 3.08E-05 9.42E-05 8.51E-05 7.78E-05 7.39E-05 5.15E-05 1.48E-05
4.91E-05
res: 4.67E-06 7.85E-05 9.55E-05 8.53E-05 9.03E-05 4.20E-05 3.54E-05
1.67E-05
ene: -5.76E-01 -3.10E-01 -1.25E-01 -1.01E-01 -1.29E-02 3.48E-02 5.28E-02
6.29E-02
ene: 6.34E-02 1.02E-01 1.88E-01 2.69E-01 2.78E-01 4.63E-01 4.84E-01
5.36E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 371
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7610E-01 -3.1010E-01 -1.2480E-01 -1.0127E-01 -1.2893E-02 3.4849E-02
5.2827E-02 6.2947E-02 6.3409E-02 1.0206E-01 1.8783E-01 2.6891E-01
2.7769E-01 4.6258E-01 4.8387E-01 5.3643E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 3.96E-05 9.63E-05 8.93E-05 7.34E-05 9.46E-05 2.73E-05 7.85E-05
2.27E-05
res: 2.64E-05 3.05E-05 1.03E-04 9.08E-05 9.39E-05 5.28E-05 5.89E-05
5.95E-05
ene: -5.81E-01 -2.98E-01 -1.26E-01 -8.54E-02 2.43E-03 5.39E-02 6.71E-02
6.95E-02
ene: 7.81E-02 8.55E-02 2.19E-01 2.56E-01 2.74E-01 4.69E-01 5.03E-01
5.20E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 378
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.8054E-01 -2.9809E-01 -1.2550E-01 -8.5352E-02 2.4329E-03 5.3859E-02
6.7117E-02 6.9469E-02 7.8084E-02 8.5545E-02 2.1895E-01 2.5636E-01
2.7352E-01 4.6901E-01 5.0273E-01 5.1969E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 2.26E-05 9.05E-05 8.25E-05 8.25E-05 7.05E-05 1.96E-05 1.34E-08
3.33E-06
res: 3.34E-06 9.47E-05 8.69E-05 8.62E-05 8.62E-05 2.45E-05 2.28E-05
1.33E-06
ene: -5.72E-01 -3.22E-01 -1.13E-01 -1.13E-01 -4.06E-02 -2.77E-02 7.99E-03
5.35E-02
ene: 5.35E-02 1.28E-01 1.28E-01 2.92E-01 2.92E-01 4.34E-01 4.80E-01
5.49E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 385
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7160E-01 -3.2211E-01 -1.1345E-01 -1.1345E-01 -4.0613E-02 -2.7693E-02
7.9907E-03 5.3545E-02 5.3545E-02 1.2781E-01 1.2816E-01 2.9193E-01
2.9193E-01 4.3358E-01 4.7977E-01 5.4875E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 1.77E-05 8.90E-05 1.01E-04 7.64E-05 1.22E-05 2.05E-05 5.87E-05
8.49E-06
res: 3.34E-06 7.12E-05 8.92E-05 7.49E-05 7.40E-05 5.82E-05 2.08E-05
1.58E-05
ene: -5.71E-01 -3.20E-01 -1.30E-01 -1.24E-01 -1.20E-02 2.91E-03 2.04E-02
3.35E-02
ene: 4.23E-02 1.25E-01 1.53E-01 2.58E-01 2.76E-01 4.75E-01 4.82E-01
5.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 392
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7149E-01 -3.1981E-01 -1.3023E-01 -1.2421E-01 -1.1987E-02 2.9136E-03
2.0428E-02 3.3517E-02 4.2325E-02 1.2520E-01 1.5266E-01 2.5807E-01
2.7572E-01 4.7533E-01 4.8207E-01 5.3547E-01
Total charge density [el/Bohr^3]
, Maximum= 6.2887E-01 at reduced coord. 0.9167 0.9583 0.9583
, Minimum= 1.7574E-03 at reduced coord. 0.5000 0.5000 0.5000
ETOT 7 -56.680741799809 -3.863E-02 3.152E-04 9.493E+00 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.6392956E-01 hartree
Pulay update with 6 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 2.51 -1.49
0.644E-02 0.116 -0.152
ITER STEP NUMBER 8
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.81E-05 2.61E-05 1.25E-05 1.25E-05 1.25E-05 1.56E-05 1.56E-05
1.57E-05
res: 1.78E-07 2.03E-07 1.44E-05 1.44E-05 1.46E-05 3.00E-05 3.64E-06
6.02E-04
ene: -6.01E-01 -1.89E-01 -5.21E-02 -5.21E-02 -5.21E-02 5.58E-02 5.58E-02
5.58E-02
ene: 7.47E-02 7.47E-02 2.79E-01 2.79E-01 2.79E-01 3.46E-01 5.91E-01
5.92E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 399
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.0076E-01 -1.8853E-01 -5.2080E-02 -5.2080E-02 -5.2080E-02 5.5807E-02
5.5807E-02 5.5807E-02 7.4692E-02 7.4692E-02 2.7869E-01 2.7869E-01
2.7869E-01 3.4560E-01 5.9109E-01 5.9166E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.44E-05 2.84E-05 1.33E-05 1.33E-05 3.28E-05 1.86E-06 1.81E-06
1.72E-05
res: 6.85E-06 6.76E-06 2.57E-05 1.03E-05 1.02E-05 3.14E-05 5.34E-05
4.74E-06
ene: -5.90E-01 -2.50E-01 -7.00E-02 -7.00E-02 -3.62E-02 3.90E-02 3.90E-02
5.89E-02
ene: 5.91E-02 5.91E-02 2.42E-01 2.55E-01 2.55E-01 4.17E-01 5.33E-01
5.35E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 406
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.9003E-01 -2.5046E-01 -7.0017E-02 -7.0017E-02 -3.6172E-02 3.9032E-02
3.9032E-02 5.8903E-02 5.9069E-02 5.9069E-02 2.4228E-01 2.5493E-01
2.5493E-01 4.1700E-01 5.3334E-01 5.3548E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 7.94E-06 3.24E-05 1.36E-05 1.31E-05 3.88E-05 3.61E-06 3.63E-06
1.36E-05
res: 3.22E-06 3.04E-06 1.15E-05 1.15E-05 3.45E-05 1.47E-05 3.10E-05
5.94E-06
ene: -5.78E-01 -2.96E-01 -8.18E-02 -8.18E-02 -5.03E-02 3.95E-02 3.95E-02
5.49E-02
ene: 5.98E-02 5.98E-02 2.59E-01 2.59E-01 2.77E-01 4.14E-01 5.17E-01
5.39E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 413
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7762E-01 -2.9551E-01 -8.1767E-02 -8.1767E-02 -5.0345E-02 3.9521E-02
3.9521E-02 5.4893E-02 5.9750E-02 5.9750E-02 2.5892E-01 2.5892E-01
2.7705E-01 4.1400E-01 5.1702E-01 5.3934E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.29E-05 2.54E-05 1.67E-05 1.67E-05 2.19E-05 1.29E-05 7.84E-06
7.84E-06
res: 1.87E-05 2.18E-08 1.97E-05 1.41E-05 1.41E-05 1.48E-05 2.22E-05
5.96E-06
ene: -5.86E-01 -2.63E-01 -8.87E-02 -8.87E-02 -1.99E-02 2.74E-02 5.84E-02
5.84E-02
ene: 6.36E-02 7.04E-02 1.95E-01 2.67E-01 2.67E-01 4.43E-01 4.69E-01
5.67E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 420
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.8631E-01 -2.6269E-01 -8.8731E-02 -8.8731E-02 -1.9859E-02 2.7359E-02
5.8430E-02 5.8430E-02 6.3613E-02 7.0371E-02 1.9543E-01 2.6703E-01
2.6703E-01 4.4323E-01 4.6885E-01 5.6698E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 3.29E-06 2.59E-05 2.62E-05 1.76E-05 1.52E-05 8.96E-06 5.84E-06
1.33E-05
res: 2.74E-06 1.73E-05 1.83E-05 1.51E-05 2.39E-05 2.19E-05 1.67E-05
4.17E-06
ene: -5.74E-01 -3.00E-01 -1.20E-01 -9.60E-02 -1.04E-02 3.82E-02 5.48E-02
6.46E-02
ene: 6.54E-02 1.08E-01 1.95E-01 2.77E-01 2.84E-01 4.67E-01 4.86E-01
5.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 427
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7354E-01 -3.0048E-01 -1.2031E-01 -9.6036E-02 -1.0355E-02 3.8194E-02
5.4847E-02 6.4585E-02 6.5430E-02 1.0801E-01 1.9525E-01 2.7689E-01
2.8391E-01 4.6657E-01 4.8629E-01 5.4178E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 6.84E-06 2.60E-05 2.83E-05 1.53E-05 2.55E-05 7.94E-06 6.29E-06
1.83E-05
res: 2.00E-06 1.43E-05 2.18E-05 1.05E-05 2.49E-05 3.04E-05 2.08E-05
8.76E-06
ene: -5.78E-01 -2.89E-01 -1.21E-01 -7.98E-02 5.87E-03 5.64E-02 6.79E-02
7.28E-02
ene: 8.05E-02 8.97E-02 2.26E-01 2.65E-01 2.80E-01 4.72E-01 5.06E-01
5.24E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 434
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7787E-01 -2.8855E-01 -1.2108E-01 -7.9811E-02 5.8709E-03 5.6363E-02
6.7926E-02 7.2802E-02 8.0520E-02 8.9738E-02 2.2604E-01 2.6453E-01
2.7986E-01 4.7194E-01 5.0563E-01 5.2402E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.03E-06 2.38E-05 1.96E-05 1.96E-05 9.63E-06 6.78E-06 2.29E-08
8.25E-06
res: 8.25E-06 1.37E-05 2.58E-05 1.91E-05 1.91E-05 1.65E-05 1.31E-06
9.20E-08
ene: -5.69E-01 -3.12E-01 -1.08E-01 -1.08E-01 -3.69E-02 -2.68E-02 1.11E-02
5.55E-02
ene: 5.55E-02 1.35E-01 1.35E-01 3.00E-01 3.00E-01 4.38E-01 4.81E-01
5.56E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 441
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.6917E-01 -3.1237E-01 -1.0847E-01 -1.0847E-01 -3.6948E-02 -2.6794E-02
1.1071E-02 5.5502E-02 5.5502E-02 1.3455E-01 1.3523E-01 2.9959E-01
2.9959E-01 4.3821E-01 4.8058E-01 5.5554E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 7.98E-07 2.39E-05 3.06E-05 2.22E-05 1.29E-06 8.66E-06 4.27E-06
6.58E-06
res: 8.06E-06 5.33E-06 2.75E-05 2.20E-05 1.66E-05 1.27E-06 3.42E-05
2.04E-06
ene: -5.69E-01 -3.10E-01 -1.25E-01 -1.20E-01 -8.62E-03 5.26E-03 2.39E-02
3.45E-02
ene: 4.42E-02 1.34E-01 1.59E-01 2.63E-01 2.84E-01 4.77E-01 4.88E-01
5.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 448
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.6905E-01 -3.0996E-01 -1.2547E-01 -1.1995E-01 -8.6217E-03 5.2567E-03
2.3937E-02 3.4522E-02 4.4158E-02 1.3406E-01 1.5875E-01 2.6287E-01
2.8400E-01 4.7669E-01 4.8845E-01 5.4058E-01
Total charge density [el/Bohr^3]
, Maximum= 6.3359E-01 at reduced coord. 0.9167 0.9583 0.9583
, Minimum= 1.7924E-03 at reduced coord. 0.5000 0.5000 0.5000
ETOT 8 -56.686722323958 -5.981E-03 6.023E-04 1.822E+00 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.6415297E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.863 0.781 -0.622
-0.112E-01 0.216E-01
ITER STEP NUMBER 9
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 3.37E-06 6.38E-06 3.46E-06 3.46E-06 3.47E-06 3.40E-06 3.40E-06
3.40E-06
res: 6.96E-07 6.84E-07 4.98E-06 4.98E-06 4.98E-06 3.89E-06 6.17E-06
2.03E-05
ene: -6.02E-01 -1.86E-01 -5.17E-02 -5.17E-02 -5.17E-02 5.50E-02 5.50E-02
5.50E-02
ene: 7.34E-02 7.34E-02 2.80E-01 2.80E-01 2.80E-01 3.45E-01 5.92E-01
5.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 455
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.0176E-01 -1.8582E-01 -5.1735E-02 -5.1735E-02 -5.1735E-02 5.4993E-02
5.4993E-02 5.4993E-02 7.3354E-02 7.3354E-02 2.7968E-01 2.7968E-01
2.7968E-01 3.4535E-01 5.9233E-01 5.9251E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 2.71E-06 6.42E-06 3.69E-06 3.64E-06 6.14E-06 8.00E-07 6.61E-07
2.78E-06
res: 1.01E-06 9.51E-07 5.36E-06 4.39E-06 4.38E-06 4.11E-06 1.26E-04
1.52E-06
ene: -5.91E-01 -2.48E-01 -6.97E-02 -6.97E-02 -3.56E-02 3.77E-02 3.77E-02
5.77E-02
ene: 5.77E-02 5.81E-02 2.43E-01 2.56E-01 2.56E-01 4.17E-01 5.33E-01
5.36E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 462
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.9116E-01 -2.4823E-01 -6.9675E-02 -6.9675E-02 -3.5575E-02 3.7747E-02
3.7747E-02 5.7652E-02 5.7652E-02 5.8058E-02 2.4323E-01 2.5637E-01
2.5637E-01 4.1701E-01 5.3300E-01 5.3610E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.68E-06 6.85E-06 3.77E-06 3.71E-06 5.64E-06 5.05E-07 7.78E-07
4.64E-06
res: 3.19E-07 3.19E-07 4.33E-06 4.23E-06 6.31E-06 1.75E-06 5.09E-06
1.72E-06
ene: -5.79E-01 -2.93E-01 -8.14E-02 -8.14E-02 -5.03E-02 3.81E-02 3.81E-02
5.48E-02
ene: 5.83E-02 5.83E-02 2.60E-01 2.60E-01 2.78E-01 4.14E-01 5.17E-01
5.40E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 469
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7894E-01 -2.9327E-01 -8.1429E-02 -8.1429E-02 -5.0338E-02 3.8112E-02
3.8112E-02 5.4756E-02 5.8312E-02 5.8312E-02 2.6045E-01 2.6045E-01
2.7809E-01 4.1401E-01 5.1661E-01 5.4006E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 2.49E-06 5.95E-06 3.83E-06 3.83E-06 4.83E-06 2.44E-06 7.35E-07
7.35E-07
res: 4.10E-06 3.05E-07 5.19E-06 4.22E-06 4.22E-06 2.13E-06 2.96E-06
8.17E-07
ene: -5.87E-01 -2.60E-01 -8.84E-02 -8.84E-02 -2.00E-02 2.64E-02 5.70E-02
5.70E-02
ene: 6.32E-02 6.89E-02 1.96E-01 2.69E-01 2.69E-01 4.43E-01 4.69E-01
5.68E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 476
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.8749E-01 -2.6041E-01 -8.8424E-02 -8.8424E-02 -2.0027E-02 2.6414E-02
5.6983E-02 5.6983E-02 6.3226E-02 6.8920E-02 1.9627E-01 2.6864E-01
2.6864E-01 4.4281E-01 4.6923E-01 5.6849E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 1.22E-06 5.93E-06 4.65E-06 3.96E-06 2.63E-06 1.89E-06 4.44E-07
1.95E-06
res: 1.78E-07 4.70E-06 5.03E-06 4.16E-06 4.72E-06 3.20E-06 2.66E-06
1.44E-06
ene: -5.75E-01 -2.98E-01 -1.20E-01 -9.57E-02 -1.12E-02 3.73E-02 5.34E-02
6.34E-02
ene: 6.39E-02 1.08E-01 1.96E-01 2.79E-01 2.85E-01 4.67E-01 4.86E-01
5.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 483
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7493E-01 -2.9805E-01 -1.2007E-01 -9.5720E-02 -1.1159E-02 3.7296E-02
5.3385E-02 6.3395E-02 6.3906E-02 1.0814E-01 1.9631E-01 2.7854E-01
2.8486E-01 4.6696E-01 4.8627E-01 5.4289E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 1.66E-06 5.92E-06 5.00E-06 3.75E-06 4.33E-06 1.03E-06 8.71E-07
3.30E-06
res: 8.07E-07 3.65E-06 5.40E-06 4.27E-06 4.98E-06 3.95E-06 3.02E-06
3.89E-06
ene: -5.79E-01 -2.86E-01 -1.21E-01 -7.95E-02 5.62E-03 5.52E-02 6.64E-02
7.20E-02
ene: 7.93E-02 8.93E-02 2.27E-01 2.66E-01 2.81E-01 4.72E-01 5.06E-01
5.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 490
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7919E-01 -2.8618E-01 -1.2086E-01 -7.9471E-02 5.6179E-03 5.5188E-02
6.6444E-02 7.1996E-02 7.9267E-02 8.9256E-02 2.2708E-01 2.6601E-01
2.8077E-01 4.7211E-01 5.0584E-01 5.2456E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 9.00E-07 5.74E-06 4.19E-06 4.19E-06 2.59E-06 2.96E-07 5.21E-10
1.32E-07
res: 1.32E-07 5.49E-06 4.33E-06 4.27E-06 4.27E-06 1.95E-06 4.43E-07
1.61E-08
ene: -5.71E-01 -3.10E-01 -1.08E-01 -1.08E-01 -3.75E-02 -2.83E-02 9.56E-03
5.39E-02
ene: 5.39E-02 1.35E-01 1.36E-01 3.01E-01 3.01E-01 4.39E-01 4.80E-01
5.57E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 497
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7064E-01 -3.0989E-01 -1.0816E-01 -1.0816E-01 -3.7501E-02 -2.8284E-02
9.5551E-03 5.3947E-02 5.3947E-02 1.3484E-01 1.3630E-01 3.0127E-01
3.0127E-01 4.3887E-01 4.7984E-01 5.5729E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 6.76E-07 5.67E-06 5.72E-06 3.96E-06 3.38E-07 5.09E-07 1.86E-06
2.33E-07
res: 1.12E-07 2.45E-06 5.64E-06 3.85E-06 3.87E-06 3.35E-07 4.77E-06
7.74E-07
ene: -5.71E-01 -3.07E-01 -1.25E-01 -1.20E-01 -9.94E-03 3.90E-03 2.29E-02
3.29E-02
ene: 4.26E-02 1.36E-01 1.59E-01 2.63E-01 2.86E-01 4.76E-01 4.90E-01
5.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 504
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7053E-01 -3.0742E-01 -1.2519E-01 -1.1981E-01 -9.9397E-03 3.8992E-03
2.2931E-02 3.2890E-02 4.2561E-02 1.3606E-01 1.5901E-01 2.6332E-01
2.8590E-01 4.7611E-01 4.8984E-01 5.4162E-01
Total charge density [el/Bohr^3]
, Maximum= 6.4159E-01 at reduced coord. 0.9167 0.9583 0.9583
, Minimum= 1.7682E-03 at reduced coord. 0.5000 0.5000 0.5000
ETOT 9 -56.688363823913 -1.641E-03 1.264E-04 6.508E-02 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.6393354E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.369E-01 0.835 0.755
-0.601 -0.168E-01
ITER STEP NUMBER 10
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 9.01E-11 2.66E-10 6.19E-11 6.19E-11 6.25E-11 3.43E-10 3.43E-10
3.43E-10
res: 8.00E-11 7.80E-11 3.29E-10 3.07E-10 3.08E-10 2.60E-10 1.06E-06
4.63E-05
ene: -6.02E-01 -1.86E-01 -5.15E-02 -5.15E-02 -5.15E-02 5.52E-02 5.52E-02
5.52E-02
ene: 7.36E-02 7.36E-02 2.80E-01 2.80E-01 2.80E-01 3.46E-01 5.93E-01
5.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 511
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.0151E-01 -1.8559E-01 -5.1495E-02 -5.1495E-02 -5.1495E-02 5.5244E-02
5.5244E-02 5.5244E-02 7.3597E-02 7.3597E-02 2.7991E-01 2.7991E-01
2.7991E-01 3.4556E-01 5.9254E-01 5.9261E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 7.88E-11 2.32E-10 7.02E-11 7.39E-11 3.87E-10 1.37E-10 1.33E-10
1.68E-10
res: 1.59E-10 2.39E-10 8.31E-10 1.89E-10 6.28E-10 4.72E-10 3.52E-05
3.91E-09
ene: -5.91E-01 -2.48E-01 -6.94E-02 -6.94E-02 -3.53E-02 3.80E-02 3.80E-02
5.79E-02
ene: 5.79E-02 5.83E-02 2.43E-01 2.57E-01 2.57E-01 4.17E-01 5.33E-01
5.36E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 518
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.9092E-01 -2.4799E-01 -6.9437E-02 -6.9437E-02 -3.5338E-02 3.7991E-02
3.7991E-02 5.7908E-02 5.7908E-02 5.8308E-02 2.4347E-01 2.5660E-01
2.5660E-01 4.1723E-01 5.3289E-01 5.3632E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 3.26E-11 1.74E-10 7.35E-11 6.35E-11 7.67E-10 3.19E-10 1.19E-10
1.35E-10
res: 1.04E-10 1.05E-10 1.05E-10 2.17E-10 4.02E-10 2.72E-10 4.14E-08
5.89E-09
ene: -5.79E-01 -2.93E-01 -8.12E-02 -8.12E-02 -5.01E-02 3.84E-02 3.84E-02
5.50E-02
ene: 5.86E-02 5.86E-02 2.61E-01 2.61E-01 2.78E-01 4.14E-01 5.17E-01
5.40E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 525
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7870E-01 -2.9303E-01 -8.1191E-02 -8.1191E-02 -5.0099E-02 3.8365E-02
3.8365E-02 5.4999E-02 5.8559E-02 5.8559E-02 2.6068E-01 2.6068E-01
2.7833E-01 4.1422E-01 5.1683E-01 5.4028E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 6.15E-11 1.93E-10 1.08E-10 1.08E-10 4.10E-10 2.83E-10 1.70E-10
1.70E-10
res: 7.47E-11 3.51E-11 2.99E-10 2.33E-10 2.33E-10 3.86E-10 8.32E-10
6.41E-08
ene: -5.87E-01 -2.60E-01 -8.82E-02 -8.82E-02 -1.98E-02 2.67E-02 5.72E-02
5.72E-02
ene: 6.35E-02 6.92E-02 1.96E-01 2.69E-01 2.69E-01 4.43E-01 4.69E-01
5.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 532
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.8724E-01 -2.6017E-01 -8.8186E-02 -8.8186E-02 -1.9789E-02 2.6662E-02
5.7239E-02 5.7239E-02 6.3470E-02 6.9165E-02 1.9650E-01 2.6887E-01
2.6887E-01 4.4303E-01 4.6944E-01 5.6872E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 3.16E-11 9.59E-11 3.58E-10 1.48E-10 4.82E-10 3.00E-10 2.37E-10
1.91E-10
res: 8.15E-11 1.42E-10 1.57E-10 1.59E-10 4.69E-10 2.62E-09 6.29E-09
6.63E-08
ene: -5.75E-01 -2.98E-01 -1.20E-01 -9.55E-02 -1.09E-02 3.75E-02 5.36E-02
6.36E-02
ene: 6.42E-02 1.08E-01 1.97E-01 2.79E-01 2.85E-01 4.67E-01 4.87E-01
5.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 539
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7469E-01 -2.9781E-01 -1.1983E-01 -9.5482E-02 -1.0915E-02 3.7538E-02
5.3637E-02 6.3649E-02 6.4155E-02 1.0838E-01 1.9654E-01 2.7877E-01
2.8509E-01 4.6719E-01 4.8650E-01 5.4311E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 4.09E-11 1.28E-10 3.05E-10 1.22E-10 3.67E-10 3.22E-10 1.85E-10
1.23E-10
res: 1.16E-10 2.03E-10 2.81E-10 9.62E-11 5.00E-10 5.07E-09 2.28E-08
3.14E-07
ene: -5.79E-01 -2.86E-01 -1.21E-01 -7.92E-02 5.86E-03 5.54E-02 6.67E-02
7.22E-02
ene: 7.95E-02 8.95E-02 2.27E-01 2.66E-01 2.81E-01 4.72E-01 5.06E-01
5.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 546
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7894E-01 -2.8594E-01 -1.2062E-01 -7.9232E-02 5.8609E-03 5.5434E-02
6.6701E-02 7.2243E-02 7.9509E-02 8.9504E-02 2.2732E-01 2.6624E-01
2.8100E-01 4.7233E-01 5.0606E-01 5.2478E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.75E-11 5.05E-11 1.39E-10 1.39E-10 3.62E-10 5.74E-10 1.63E-12
1.62E-10
res: 1.62E-10 8.18E-11 2.90E-10 2.64E-10 2.64E-10 3.45E-10 6.88E-10
3.83E-09
ene: -5.70E-01 -3.10E-01 -1.08E-01 -1.08E-01 -3.73E-02 -2.80E-02 9.80E-03
5.42E-02
ene: 5.42E-02 1.35E-01 1.37E-01 3.02E-01 3.02E-01 4.39E-01 4.80E-01
5.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 553
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7040E-01 -3.0965E-01 -1.0793E-01 -1.0793E-01 -3.7267E-02 -2.8032E-02
9.7999E-03 5.4203E-02 5.4203E-02 1.3508E-01 1.3653E-01 3.0150E-01
3.0150E-01 4.3909E-01 4.8007E-01 5.5752E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 1.90E-11 2.86E-11 3.34E-10 3.51E-10 6.87E-11 3.91E-10 6.05E-11
2.02E-10
res: 1.57E-10 8.17E-11 5.51E-11 6.41E-10 8.92E-11 1.05E-09 1.37E-09
1.03E-07
ene: -5.70E-01 -3.07E-01 -1.25E-01 -1.20E-01 -9.70E-03 4.15E-03 2.32E-02
3.31E-02
ene: 4.28E-02 1.36E-01 1.59E-01 2.64E-01 2.86E-01 4.76E-01 4.90E-01
5.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 560
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7029E-01 -3.0718E-01 -1.2495E-01 -1.1958E-01 -9.6973E-03 4.1478E-03
2.3172E-02 3.3149E-02 4.2817E-02 1.3629E-01 1.5926E-01 2.6354E-01
2.8613E-01 4.7634E-01 4.9007E-01 5.4185E-01
Total charge density [el/Bohr^3]
, Maximum= 6.4153E-01 at reduced coord. 0.9167 0.9583 0.9583
, Minimum= 1.7688E-03 at reduced coord. 0.5000 0.5000 0.5000
ETOT 10 -56.688362289383 1.535E-06 4.634E-05 6.648E-02 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.6394117E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 23.2 -22.3
0.185E-01 0.132 -0.607E-02
ITER STEP NUMBER 11
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 11
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 6.86E-07 1.40E-06 1.31E-06 1.31E-06 1.31E-06 6.60E-07 6.60E-07
6.60E-07
res: 1.61E-07 1.61E-07 1.60E-06 1.60E-06 1.60E-06 7.74E-07 5.90E-07
2.91E-06
ene: -6.02E-01 -1.84E-01 -5.20E-02 -5.20E-02 -5.20E-02 5.50E-02 5.50E-02
5.50E-02
ene: 7.28E-02 7.28E-02 2.80E-01 2.80E-01 2.80E-01 3.46E-01 5.93E-01
5.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 567
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.0223E-01 -1.8421E-01 -5.1965E-02 -5.1965E-02 -5.1965E-02 5.5009E-02
5.5009E-02 5.5009E-02 7.2802E-02 7.2802E-02 2.8041E-01 2.8041E-01
2.8041E-01 3.4585E-01 5.9312E-01 5.9314E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 5.35E-07 2.06E-06 1.41E-06 1.39E-06 1.58E-06 2.24E-07 1.96E-07
2.09E-07
res: 1.97E-07 8.58E-07 1.54E-06 1.54E-06 1.53E-06 8.36E-07 1.47E-04
2.36E-07
ene: -5.92E-01 -2.47E-01 -6.99E-02 -6.99E-02 -3.51E-02 3.73E-02 3.73E-02
5.73E-02
ene: 5.73E-02 5.77E-02 2.44E-01 2.57E-01 2.57E-01 4.18E-01 5.33E-01
5.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 574
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.9170E-01 -2.4705E-01 -6.9862E-02 -6.9862E-02 -3.5117E-02 3.7261E-02
3.7261E-02 5.7332E-02 5.7332E-02 5.7748E-02 2.4397E-01 2.5727E-01
2.5727E-01 4.1759E-01 5.3272E-01 5.3667E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 2.97E-07 2.34E-06 1.49E-06 1.47E-06 1.04E-06 1.64E-07 1.30E-07
1.55E-06
res: 1.06E-07 1.06E-07 1.58E-06 1.57E-06 1.98E-06 2.60E-07 5.85E-07
2.03E-07
ene: -5.80E-01 -2.92E-01 -8.16E-02 -8.16E-02 -5.00E-02 3.78E-02 3.78E-02
5.47E-02
ene: 5.78E-02 5.78E-02 2.61E-01 2.61E-01 2.79E-01 4.14E-01 5.17E-01
5.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 581
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7957E-01 -2.9215E-01 -8.1612E-02 -8.1612E-02 -4.9951E-02 3.7805E-02
3.7805E-02 5.4702E-02 5.7767E-02 5.7767E-02 2.6136E-01 2.6136E-01
2.7877E-01 4.1446E-01 5.1707E-01 5.4068E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 4.73E-07 2.00E-06 1.41E-06 1.41E-06 1.15E-06 6.31E-07 1.64E-07
1.64E-07
res: 1.39E-06 6.97E-08 1.49E-06 1.44E-06 1.44E-06 4.91E-07 6.05E-07
7.69E-08
ene: -5.88E-01 -2.59E-01 -8.85E-02 -8.85E-02 -1.99E-02 2.62E-02 5.66E-02
5.66E-02
ene: 6.30E-02 6.83E-02 1.97E-01 2.70E-01 2.70E-01 4.43E-01 4.70E-01
5.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 588
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.8805E-01 -2.5924E-01 -8.8543E-02 -8.8543E-02 -1.9935E-02 2.6236E-02
5.6591E-02 5.6591E-02 6.3011E-02 6.8317E-02 1.9690E-01 2.6964E-01
2.6964E-01 4.4320E-01 4.6977E-01 5.6939E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 2.07E-07 2.22E-06 1.48E-06 1.50E-06 6.07E-07 5.61E-07 1.12E-07
4.39E-07
res: 6.13E-08 1.58E-06 1.78E-06 1.53E-06 1.53E-06 5.50E-07 4.47E-07
1.18E-07
ene: -5.76E-01 -2.97E-01 -1.20E-01 -9.58E-02 -1.13E-02 3.70E-02 5.29E-02
6.31E-02
ene: 6.34E-02 1.08E-01 1.97E-01 2.80E-01 2.86E-01 4.68E-01 4.87E-01
5.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 595
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7560E-01 -2.9685E-01 -1.2006E-01 -9.5822E-02 -1.1256E-02 3.6964E-02
5.2908E-02 6.3124E-02 6.3364E-02 1.0824E-01 1.9692E-01 2.7951E-01
2.8554E-01 4.6753E-01 4.8675E-01 5.4364E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 3.07E-07 2.16E-06 1.52E-06 1.43E-06 9.38E-07 3.15E-07 1.66E-07
8.15E-07
res: 2.65E-07 1.17E-06 1.81E-06 1.58E-06 1.58E-06 6.79E-07 5.90E-07
2.04E-07
ene: -5.80E-01 -2.85E-01 -1.21E-01 -7.96E-02 5.78E-03 5.47E-02 6.61E-02
7.18E-02
ene: 7.88E-02 8.92E-02 2.28E-01 2.67E-01 2.81E-01 4.73E-01 5.06E-01
5.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 602
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7982E-01 -2.8499E-01 -1.2085E-01 -7.9615E-02 5.7825E-03 5.4697E-02
6.6120E-02 7.1762E-02 7.8754E-02 8.9170E-02 2.2774E-01 2.6689E-01
2.8143E-01 4.7270E-01 5.0636E-01 5.2511E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 9.85E-08 2.28E-06 1.58E-06 1.58E-06 7.30E-07 9.18E-08 2.09E-10
5.95E-08
res: 5.95E-08 2.21E-06 9.75E-07 1.54E-06 1.54E-06 2.15E-07 2.24E-07
1.83E-08
ene: -5.71E-01 -3.09E-01 -1.08E-01 -1.08E-01 -3.76E-02 -2.86E-02 8.93E-03
5.35E-02
ene: 5.35E-02 1.35E-01 1.37E-01 3.02E-01 3.02E-01 4.39E-01 4.80E-01
5.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 609
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7134E-01 -3.0869E-01 -1.0823E-01 -1.0823E-01 -3.7597E-02 -2.8583E-02
8.9275E-03 5.3471E-02 5.3471E-02 1.3488E-01 1.3706E-01 3.0228E-01
3.0228E-01 4.3948E-01 4.8001E-01 5.5827E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 9.21E-08 2.24E-06 1.73E-06 1.39E-06 9.47E-08 1.80E-07 4.91E-07
4.53E-08
res: 5.68E-08 5.79E-07 2.27E-06 1.24E-06 1.43E-06 1.08E-07 8.91E-07
1.06E-07
ene: -5.71E-01 -3.06E-01 -1.25E-01 -1.20E-01 -1.06E-02 3.43E-03 2.26E-02
3.25E-02
ene: 4.21E-02 1.37E-01 1.59E-01 2.64E-01 2.87E-01 4.76E-01 4.91E-01
5.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 616
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7124E-01 -3.0618E-01 -1.2517E-01 -1.1988E-01 -1.0575E-02 3.4348E-03
2.2561E-02 3.2526E-02 4.2099E-02 1.3726E-01 1.5901E-01 2.6380E-01
2.8701E-01 4.7635E-01 4.9082E-01 5.4236E-01
Total charge density [el/Bohr^3]
, Maximum= 6.4277E-01 at reduced coord. 0.9167 0.9583 0.9583
, Minimum= 1.7621E-03 at reduced coord. 0.5000 0.5000 0.5000
ETOT 11 -56.688352697969 9.591E-06 1.473E-04 7.083E-02 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.6374903E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 0.664 9.69 -9.46
0.698E-01 -0.369E-01
ITER STEP NUMBER 12
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 12
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.09E-07 1.87E-07 9.69E-08 9.69E-08 9.69E-08 1.39E-07 1.39E-07
1.39E-07
res: 2.60E-08 2.59E-08 1.69E-07 1.69E-07 1.69E-07 1.04E-07 5.56E-07
7.05E-06
ene: -6.02E-01 -1.85E-01 -5.19E-02 -5.19E-02 -5.19E-02 5.54E-02 5.54E-02
5.54E-02
ene: 7.32E-02 7.32E-02 2.80E-01 2.80E-01 2.80E-01 3.46E-01 5.93E-01
5.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 623
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.0186E-01 -1.8450E-01 -5.1864E-02 -5.1864E-02 -5.1864E-02 5.5382E-02
5.5382E-02 5.5382E-02 7.3234E-02 7.3234E-02 2.8041E-01 2.8041E-01
2.8041E-01 3.4605E-01 5.9307E-01 5.9308E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 8.81E-08 1.88E-07 1.07E-07 1.05E-07 2.08E-07 3.16E-08 2.33E-08
4.34E-08
res: 3.99E-08 1.04E-07 1.82E-07 1.38E-07 1.37E-07 1.18E-07 1.96E-05
2.52E-08
ene: -5.91E-01 -2.47E-01 -6.98E-02 -6.98E-02 -3.50E-02 3.77E-02 3.77E-02
5.78E-02
ene: 5.78E-02 5.81E-02 2.44E-01 2.57E-01 2.57E-01 4.18E-01 5.33E-01
5.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 630
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.9131E-01 -2.4727E-01 -6.9761E-02 -6.9761E-02 -3.5035E-02 3.7686E-02
3.7686E-02 5.7821E-02 5.7821E-02 5.8100E-02 2.4397E-01 2.5717E-01
2.5717E-01 4.1774E-01 5.3265E-01 5.3673E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 5.59E-08 1.99E-07 1.09E-07 1.08E-07 2.01E-07 3.67E-08 2.16E-08
1.56E-07
res: 1.59E-08 1.59E-08 1.30E-07 1.26E-07 2.04E-07 4.89E-08 1.15E-07
2.81E-08
ene: -5.79E-01 -2.92E-01 -8.15E-02 -8.15E-02 -4.97E-02 3.83E-02 3.83E-02
5.49E-02
ene: 5.82E-02 5.82E-02 2.61E-01 2.61E-01 2.79E-01 4.15E-01 5.17E-01
5.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 637
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7915E-01 -2.9237E-01 -8.1513E-02 -8.1513E-02 -4.9742E-02 3.8289E-02
3.8289E-02 5.4903E-02 5.8226E-02 5.8226E-02 2.6124E-01 2.6124E-01
2.7877E-01 4.1459E-01 5.1732E-01 5.4073E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 8.08E-08 1.72E-07 1.18E-07 1.18E-07 1.61E-07 8.75E-08 3.56E-08
3.56E-08
res: 1.33E-07 1.15E-08 1.64E-07 1.35E-07 1.35E-07 6.68E-08 7.45E-08
1.23E-08
ene: -5.88E-01 -2.59E-01 -8.84E-02 -8.84E-02 -1.97E-02 2.66E-02 5.71E-02
5.71E-02
ene: 6.33E-02 6.88E-02 1.97E-01 2.70E-01 2.70E-01 4.43E-01 4.70E-01
5.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 644
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.8765E-01 -2.5946E-01 -8.8433E-02 -8.8433E-02 -1.9707E-02 2.6618E-02
5.7081E-02 5.7081E-02 6.3254E-02 6.8771E-02 1.9692E-01 2.6952E-01
2.6952E-01 4.4344E-01 4.6983E-01 5.6929E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 4.11E-08 1.73E-07 1.45E-07 1.22E-07 9.69E-08 7.03E-08 2.56E-08
7.30E-08
res: 8.49E-09 1.55E-07 1.51E-07 1.29E-07 1.50E-07 8.62E-08 8.41E-08
2.03E-08
ene: -5.75E-01 -2.97E-01 -1.20E-01 -9.57E-02 -1.09E-02 3.73E-02 5.34E-02
6.36E-02
ene: 6.38E-02 1.08E-01 1.97E-01 2.79E-01 2.86E-01 4.68E-01 4.87E-01
5.44E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 651
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7516E-01 -2.9710E-01 -1.1994E-01 -9.5713E-02 -1.0898E-02 3.7317E-02
5.3387E-02 6.3566E-02 6.3846E-02 1.0839E-01 1.9690E-01 2.7938E-01
2.8553E-01 4.6762E-01 4.8692E-01 5.4362E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 5.46E-08 1.73E-07 1.53E-07 1.11E-07 1.54E-07 4.68E-08 3.71E-08
1.03E-07
res: 3.21E-08 1.40E-07 1.71E-07 1.29E-07 1.56E-07 1.14E-07 8.44E-08
4.53E-08
ene: -5.79E-01 -2.85E-01 -1.21E-01 -7.95E-02 6.04E-03 5.51E-02 6.66E-02
7.21E-02
ene: 7.92E-02 8.94E-02 2.28E-01 2.67E-01 2.81E-01 4.73E-01 5.06E-01
5.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 658
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7939E-01 -2.8523E-01 -1.2072E-01 -7.9511E-02 6.0440E-03 5.5101E-02
6.6627E-02 7.2121E-02 7.9165E-02 8.9440E-02 2.2772E-01 2.6678E-01
2.8143E-01 4.7284E-01 5.0646E-01 5.2518E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 3.13E-08 1.66E-07 1.33E-07 1.33E-07 8.93E-08 2.08E-08 3.10E-11
1.36E-08
res: 1.36E-08 1.56E-07 1.36E-07 1.38E-07 1.38E-07 4.73E-08 2.56E-08
1.64E-10
ene: -5.71E-01 -3.09E-01 -1.08E-01 -1.08E-01 -3.73E-02 -2.81E-02 9.39E-03
5.40E-02
ene: 5.40E-02 1.35E-01 1.37E-01 3.02E-01 3.02E-01 4.39E-01 4.80E-01
5.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 665
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7089E-01 -3.0895E-01 -1.0812E-01 -1.0812E-01 -3.7318E-02 -2.8083E-02
9.3944E-03 5.3979E-02 5.3979E-02 1.3498E-01 1.3704E-01 3.0215E-01
3.0215E-01 4.3950E-01 4.8034E-01 5.5814E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 2.36E-08 1.65E-07 1.71E-07 1.28E-07 1.50E-08 3.03E-08 5.97E-08
1.48E-08
res: 1.14E-08 8.02E-08 1.63E-07 1.24E-07 1.14E-07 2.17E-08 1.20E-07
1.79E-08
ene: -5.71E-01 -3.06E-01 -1.25E-01 -1.20E-01 -1.02E-02 3.89E-03 2.29E-02
3.31E-02
ene: 4.26E-02 1.37E-01 1.59E-01 2.64E-01 2.87E-01 4.77E-01 4.91E-01
5.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 672
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7078E-01 -3.0645E-01 -1.2505E-01 -1.1974E-01 -1.0156E-02 3.8882E-03
2.2935E-02 3.3065E-02 4.2618E-02 1.3708E-01 1.5912E-01 2.6388E-01
2.8683E-01 4.7665E-01 4.9073E-01 5.4235E-01
Total charge density [el/Bohr^3]
, Maximum= 6.4187E-01 at reduced coord. 0.9167 0.9583 0.9583
, Minimum= 1.7645E-03 at reduced coord. 0.5000 0.5000 0.5000
ETOT 12 -56.688407115088 -5.442E-05 1.962E-05 8.609E-03 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.6381562E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.54 -0.607 1.42
-1.46 0.117
ITER STEP NUMBER 13
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 13
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.68E-08 3.42E-08 1.88E-08 1.88E-08 1.88E-08 1.86E-08 1.86E-08
1.86E-08
res: 9.11E-10 9.11E-10 2.55E-08 2.55E-08 2.55E-08 3.00E-08 2.00E-07
4.83E-07
ene: -6.02E-01 -1.85E-01 -5.20E-02 -5.20E-02 -5.20E-02 5.53E-02 5.53E-02
5.53E-02
ene: 7.32E-02 7.32E-02 2.80E-01 2.80E-01 2.80E-01 3.46E-01 5.93E-01
5.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 679
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.0193E-01 -1.8485E-01 -5.1999E-02 -5.1999E-02 -5.1999E-02 5.5324E-02
5.5324E-02 5.5324E-02 7.3190E-02 7.3190E-02 2.8018E-01 2.8018E-01
2.8018E-01 3.4599E-01 5.9286E-01 5.9287E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.30E-08 3.99E-08 1.96E-08 1.94E-08 3.84E-08 2.58E-09 2.48E-09
4.91E-09
res: 4.90E-09 1.73E-08 3.26E-08 2.10E-08 2.10E-08 3.31E-08 5.51E-05
5.61E-09
ene: -5.91E-01 -2.48E-01 -6.99E-02 -6.99E-02 -3.52E-02 3.76E-02 3.76E-02
5.78E-02
ene: 5.78E-02 5.80E-02 2.44E-01 2.57E-01 2.57E-01 4.18E-01 5.32E-01
5.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 686
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.9137E-01 -2.4757E-01 -6.9898E-02 -6.9898E-02 -3.5199E-02 3.7640E-02
3.7640E-02 5.7797E-02 5.7797E-02 5.8027E-02 2.4376E-01 2.5691E-01
2.5691E-01 4.1765E-01 5.3243E-01 5.3658E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 6.92E-09 4.46E-08 2.02E-08 1.99E-08 3.83E-08 2.61E-09 2.42E-09
2.46E-08
res: 1.64E-09 1.64E-09 2.14E-08 2.11E-08 3.80E-08 1.25E-08 3.11E-08
6.98E-09
ene: -5.79E-01 -2.93E-01 -8.17E-02 -8.17E-02 -4.99E-02 3.83E-02 3.83E-02
5.48E-02
ene: 5.82E-02 5.82E-02 2.61E-01 2.61E-01 2.79E-01 4.14E-01 5.17E-01
5.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 693
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7919E-01 -2.9266E-01 -8.1650E-02 -8.1650E-02 -4.9857E-02 3.8267E-02
3.8267E-02 5.4755E-02 5.8185E-02 5.8185E-02 2.6097E-01 2.6097E-01
2.7855E-01 4.1449E-01 5.1728E-01 5.4058E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.15E-08 3.73E-08 2.12E-08 2.12E-08 2.53E-08 1.36E-08 3.83E-09
3.83E-09
res: 2.49E-08 3.03E-10 2.86E-08 2.17E-08 2.17E-08 1.67E-08 1.82E-08
5.86E-10
ene: -5.88E-01 -2.60E-01 -8.86E-02 -8.86E-02 -1.98E-02 2.66E-02 5.71E-02
5.71E-02
ene: 6.31E-02 6.87E-02 1.97E-01 2.69E-01 2.69E-01 4.43E-01 4.70E-01
5.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 700
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.8771E-01 -2.5976E-01 -8.8564E-02 -8.8564E-02 -1.9822E-02 2.6562E-02
5.7056E-02 5.7056E-02 6.3144E-02 6.8731E-02 1.9671E-01 2.6925E-01
2.6925E-01 4.4339E-01 4.6970E-01 5.6907E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 3.71E-09 3.91E-08 2.72E-08 2.23E-08 1.34E-08 8.23E-09 1.87E-09
1.07E-08
res: 8.51E-10 2.57E-08 2.82E-08 2.22E-08 2.78E-08 2.06E-08 1.84E-08
3.91E-09
ene: -5.75E-01 -2.97E-01 -1.20E-01 -9.58E-02 -1.10E-02 3.72E-02 5.34E-02
6.35E-02
ene: 6.38E-02 1.08E-01 1.97E-01 2.79E-01 2.85E-01 4.67E-01 4.87E-01
5.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 707
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7520E-01 -2.9740E-01 -1.2006E-01 -9.5845E-02 -1.0962E-02 3.7248E-02
5.3357E-02 6.3524E-02 6.3814E-02 1.0823E-01 1.9667E-01 2.7911E-01
2.8532E-01 4.6748E-01 4.8683E-01 5.4345E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 6.57E-09 3.86E-08 2.89E-08 2.07E-08 2.53E-08 5.21E-09 3.44E-09
1.69E-08
res: 2.96E-09 2.12E-08 3.14E-08 2.09E-08 2.91E-08 2.84E-08 2.08E-08
5.73E-09
ene: -5.79E-01 -2.86E-01 -1.21E-01 -7.96E-02 5.94E-03 5.51E-02 6.66E-02
7.20E-02
ene: 7.91E-02 8.93E-02 2.27E-01 2.67E-01 2.81E-01 4.73E-01 5.06E-01
5.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 714
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7944E-01 -2.8553E-01 -1.2084E-01 -7.9646E-02 5.9429E-03 5.5056E-02
6.6607E-02 7.2047E-02 7.9118E-02 8.9323E-02 2.2750E-01 2.6651E-01
2.8121E-01 4.7273E-01 5.0635E-01 5.2504E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.47E-09 3.82E-08 2.39E-08 2.39E-08 1.14E-08 1.20E-09 4.97E-12
1.48E-09
res: 1.48E-09 3.66E-08 1.76E-08 2.46E-08 2.46E-08 1.00E-08 2.09E-09
1.15E-09
ene: -5.71E-01 -3.09E-01 -1.08E-01 -1.08E-01 -3.74E-02 -2.81E-02 9.35E-03
5.40E-02
ene: 5.40E-02 1.35E-01 1.37E-01 3.02E-01 3.02E-01 4.39E-01 4.80E-01
5.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 721
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7093E-01 -3.0925E-01 -1.0825E-01 -1.0825E-01 -3.7411E-02 -2.8096E-02
9.3522E-03 5.3952E-02 5.3952E-02 1.3481E-01 1.3682E-01 3.0188E-01
3.0188E-01 4.3934E-01 4.8031E-01 5.5791E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 1.24E-09 3.80E-08 3.19E-08 2.39E-08 5.54E-10 1.98E-09 7.36E-09
1.14E-09
res: 1.33E-09 8.81E-09 3.78E-08 2.41E-08 2.26E-08 7.69E-10 3.01E-08
1.50E-09
ene: -5.71E-01 -3.07E-01 -1.25E-01 -1.20E-01 -1.02E-02 3.86E-03 2.29E-02
3.31E-02
ene: 4.26E-02 1.37E-01 1.59E-01 2.64E-01 2.87E-01 4.77E-01 4.91E-01
5.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 728
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7082E-01 -3.0677E-01 -1.2518E-01 -1.1985E-01 -1.0205E-02 3.8552E-03
2.2865E-02 3.3050E-02 4.2593E-02 1.3679E-01 1.5895E-01 2.6370E-01
2.8654E-01 4.7661E-01 4.9050E-01 5.4218E-01
Total charge density [el/Bohr^3]
, Maximum= 6.4165E-01 at reduced coord. 0.9167 0.9583 0.9583
, Minimum= 1.7644E-03 at reduced coord. 0.5000 0.5000 0.5000
ETOT 13 -56.688413383111 -6.268E-06 5.508E-05 8.672E-04 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.6382468E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.11 0.875E-01 -0.149
0.434 -0.521
ITER STEP NUMBER 14
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 14
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.75E-09 2.21E-09 7.08E-10 7.08E-10 7.08E-10 2.35E-09 2.35E-09
2.35E-09
res: 6.30E-11 6.30E-11 1.86E-09 1.86E-09 1.86E-09 2.44E-09 1.03E-07
7.65E-07
ene: -6.02E-01 -1.85E-01 -5.21E-02 -5.21E-02 -5.21E-02 5.53E-02 5.53E-02
5.53E-02
ene: 7.32E-02 7.32E-02 2.80E-01 2.80E-01 2.80E-01 3.46E-01 5.93E-01
5.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 735
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.0195E-01 -1.8494E-01 -5.2071E-02 -5.2071E-02 -5.2071E-02 5.5330E-02
5.5330E-02 5.5330E-02 7.3170E-02 7.3170E-02 2.8012E-01 2.8012E-01
2.8012E-01 3.4600E-01 5.9281E-01 5.9281E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.46E-09 1.89E-09 8.95E-10 8.86E-10 3.73E-09 3.38E-10 3.38E-10
1.19E-09
res: 1.18E-09 2.97E-09 2.89E-09 8.92E-10 9.03E-10 3.41E-09 9.64E-06
5.58E-10
ene: -5.91E-01 -2.48E-01 -7.00E-02 -7.00E-02 -3.52E-02 3.76E-02 3.76E-02
5.78E-02
ene: 5.78E-02 5.80E-02 2.44E-01 2.57E-01 2.57E-01 4.18E-01 5.32E-01
5.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 742
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.9139E-01 -2.4765E-01 -6.9967E-02 -6.9967E-02 -3.5241E-02 3.7623E-02
3.7623E-02 5.7809E-02 5.7809E-02 5.8005E-02 2.4371E-01 2.5684E-01
2.5684E-01 4.1765E-01 5.3233E-01 5.3655E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 9.25E-10 2.02E-09 8.02E-10 7.94E-10 4.24E-09 6.88E-10 6.24E-10
2.27E-09
res: 7.01E-10 6.97E-10 5.93E-10 5.71E-10 2.96E-09 1.48E-09 5.27E-09
8.93E-10
ene: -5.79E-01 -2.93E-01 -8.17E-02 -8.17E-02 -4.99E-02 3.83E-02 3.83E-02
5.47E-02
ene: 5.82E-02 5.82E-02 2.61E-01 2.61E-01 2.78E-01 4.14E-01 5.17E-01
5.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 749
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7922E-01 -2.9275E-01 -8.1720E-02 -8.1720E-02 -4.9870E-02 3.8279E-02
3.8279E-02 5.4703E-02 5.8172E-02 5.8172E-02 2.6089E-01 2.6089E-01
2.7849E-01 4.1448E-01 5.1731E-01 5.4055E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.36E-09 1.58E-09 1.44E-09 1.44E-09 2.99E-09 1.48E-09 1.70E-09
1.70E-09
res: 1.71E-09 1.62E-11 2.08E-09 1.24E-09 1.24E-09 1.62E-09 1.82E-09
8.03E-11
ene: -5.88E-01 -2.60E-01 -8.86E-02 -8.86E-02 -1.99E-02 2.66E-02 5.71E-02
5.71E-02
ene: 6.31E-02 6.87E-02 1.97E-01 2.69E-01 2.69E-01 4.43E-01 4.70E-01
5.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 756
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.8773E-01 -2.5985E-01 -8.8627E-02 -8.8627E-02 -1.9851E-02 2.6556E-02
5.7064E-02 5.7064E-02 6.3100E-02 6.8713E-02 1.9665E-01 2.6918E-01
2.6918E-01 4.4340E-01 4.6967E-01 5.6901E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 4.76E-10 1.39E-09 2.60E-09 1.47E-09 1.97E-09 1.48E-09 1.52E-09
1.91E-09
res: 4.98E-10 1.96E-09 1.25E-09 9.92E-10 2.12E-09 2.11E-09 2.63E-09
7.56E-10
ene: -5.75E-01 -2.97E-01 -1.20E-01 -9.59E-02 -1.10E-02 3.72E-02 5.34E-02
6.35E-02
ene: 6.38E-02 1.08E-01 1.97E-01 2.79E-01 2.85E-01 4.67E-01 4.87E-01
5.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 763
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7522E-01 -2.9749E-01 -1.2011E-01 -9.5907E-02 -1.0968E-02 3.7224E-02
5.3355E-02 6.3527E-02 6.3807E-02 1.0817E-01 1.9660E-01 2.7903E-01
2.8526E-01 4.6746E-01 4.8682E-01 5.4340E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 7.75E-10 1.46E-09 2.79E-09 1.16E-09 3.03E-09 1.96E-09 1.06E-09
1.68E-09
res: 3.07E-10 2.61E-09 2.02E-09 5.24E-10 2.19E-09 3.27E-09 2.16E-09
1.96E-09
ene: -5.79E-01 -2.86E-01 -1.21E-01 -7.97E-02 5.93E-03 5.50E-02 6.66E-02
7.20E-02
ene: 7.91E-02 8.93E-02 2.27E-01 2.66E-01 2.81E-01 4.73E-01 5.06E-01
5.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 770
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7946E-01 -2.8562E-01 -1.2089E-01 -7.9712E-02 5.9274E-03 5.5038E-02
6.6623E-02 7.2029E-02 7.9098E-02 8.9289E-02 2.2744E-01 2.6644E-01
2.8115E-01 4.7273E-01 5.0633E-01 5.2501E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 3.66E-10 1.13E-09 1.71E-09 1.71E-09 6.90E-10 7.98E-10 1.91E-12
1.88E-09
res: 1.88E-09 1.56E-09 1.27E-09 1.51E-09 1.51E-09 1.28E-09 5.16E-10
2.89E-12
ene: -5.71E-01 -3.09E-01 -1.08E-01 -1.08E-01 -3.74E-02 -2.81E-02 9.33E-03
5.40E-02
ene: 5.40E-02 1.35E-01 1.37E-01 3.02E-01 3.02E-01 4.39E-01 4.80E-01
5.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 777
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7095E-01 -3.0935E-01 -1.0831E-01 -1.0831E-01 -3.7440E-02 -2.8078E-02
9.3329E-03 5.3956E-02 5.3956E-02 1.3474E-01 1.3676E-01 3.0180E-01
3.0180E-01 4.3930E-01 4.8033E-01 5.5785E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 2.20E-10 1.06E-09 2.54E-09 2.49E-09 3.31E-10 2.09E-09 3.74E-10
9.76E-10
res: 1.58E-09 5.62E-10 1.35E-09 2.04E-09 1.13E-09 4.39E-10 2.49E-09
3.66E-10
ene: -5.71E-01 -3.07E-01 -1.25E-01 -1.20E-01 -1.02E-02 3.85E-03 2.28E-02
3.31E-02
ene: 4.26E-02 1.37E-01 1.59E-01 2.64E-01 2.86E-01 4.77E-01 4.90E-01
5.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 784
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7084E-01 -3.0686E-01 -1.2524E-01 -1.1990E-01 -1.0233E-02 3.8504E-03
2.2841E-02 3.3069E-02 4.2600E-02 1.3671E-01 1.5888E-01 2.6366E-01
2.8647E-01 4.7663E-01 4.9045E-01 5.4214E-01
Total charge density [el/Bohr^3]
, Maximum= 6.4152E-01 at reduced coord. 0.9167 0.9583 0.9583
, Minimum= 1.7642E-03 at reduced coord. 0.5000 0.5000 0.5000
ETOT 14 -56.688413948273 -5.652E-07 9.639E-06 9.800E-05 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.6382524E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.34 -0.348
0.148E-01 0.121E-01 0.398E-01
ITER STEP NUMBER 15
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 15
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 2.58E-10 2.78E-10 8.78E-11 8.78E-11 8.78E-11 3.61E-10 3.61E-10
3.61E-10
res: 1.33E-11 1.33E-11 3.06E-10 3.06E-10 3.06E-10 3.19E-10 5.13E-08
8.63E-08
ene: -6.02E-01 -1.85E-01 -5.21E-02 -5.21E-02 -5.21E-02 5.53E-02 5.53E-02
5.53E-02
ene: 7.32E-02 7.32E-02 2.80E-01 2.80E-01 2.80E-01 3.46E-01 5.93E-01
5.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 791
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.0196E-01 -1.8497E-01 -5.2102E-02 -5.2102E-02 -5.2102E-02 5.5338E-02
5.5338E-02 5.5338E-02 7.3165E-02 7.3165E-02 2.8010E-01 2.8010E-01
2.8010E-01 3.4601E-01 5.9279E-01 5.9279E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 2.25E-10 2.35E-10 1.27E-10 1.26E-10 5.77E-10 6.05E-11 6.01E-11
2.28E-10
res: 2.25E-10 5.97E-10 4.52E-10 1.27E-10 1.25E-10 5.00E-10 2.58E-05
7.23E-11
ene: -5.91E-01 -2.48E-01 -7.00E-02 -7.00E-02 -3.53E-02 3.76E-02 3.76E-02
5.78E-02
ene: 5.78E-02 5.80E-02 2.44E-01 2.57E-01 2.57E-01 4.18E-01 5.32E-01
5.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 798
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.9140E-01 -2.4768E-01 -6.9997E-02 -6.9997E-02 -3.5254E-02 3.7620E-02
3.7620E-02 5.7819E-02 5.7819E-02 5.7999E-02 2.4369E-01 2.5681E-01
2.5681E-01 4.1766E-01 5.3227E-01 5.3654E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.60E-10 2.39E-10 1.05E-10 1.05E-10 6.06E-10 1.31E-10 1.18E-10
4.49E-10
res: 1.52E-10 1.51E-10 5.68E-11 5.12E-11 4.47E-10 2.39E-10 6.82E-10
1.35E-10
ene: -5.79E-01 -2.93E-01 -8.17E-02 -8.17E-02 -4.99E-02 3.83E-02 3.83E-02
5.47E-02
ene: 5.82E-02 5.82E-02 2.61E-01 2.61E-01 2.78E-01 4.14E-01 5.17E-01
5.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 805
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7922E-01 -2.9277E-01 -8.1749E-02 -8.1749E-02 -4.9870E-02 3.8289E-02
3.8289E-02 5.4685E-02 5.8170E-02 5.8170E-02 2.6087E-01 2.6087E-01
2.7847E-01 4.1448E-01 5.1733E-01 5.4054E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 2.16E-10 1.87E-10 2.34E-10 2.34E-10 5.14E-10 2.34E-10 3.65E-10
3.65E-10
res: 2.81E-10 5.27E-12 3.08E-10 1.82E-10 1.82E-10 2.25E-10 2.91E-10
1.72E-11
ene: -5.88E-01 -2.60E-01 -8.87E-02 -8.87E-02 -1.99E-02 2.66E-02 5.71E-02
5.71E-02
ene: 6.31E-02 6.87E-02 1.97E-01 2.69E-01 2.69E-01 4.43E-01 4.70E-01
5.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 812
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.8774E-01 -2.5988E-01 -8.8653E-02 -8.8653E-02 -1.9859E-02 2.6558E-02
5.7071E-02 5.7071E-02 6.3085E-02 6.8708E-02 1.9663E-01 2.6915E-01
2.6915E-01 4.4341E-01 4.6967E-01 5.6899E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 9.15E-11 1.41E-10 4.48E-10 2.36E-10 3.42E-10 3.06E-10 3.42E-10
3.55E-10
res: 1.02E-10 3.43E-10 1.58E-10 1.28E-10 3.29E-10 3.11E-10 4.43E-10
1.14E-10
ene: -5.75E-01 -2.98E-01 -1.20E-01 -9.59E-02 -1.10E-02 3.72E-02 5.34E-02
6.35E-02
ene: 6.38E-02 1.08E-01 1.97E-01 2.79E-01 2.85E-01 4.67E-01 4.87E-01
5.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 819
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7523E-01 -2.9753E-01 -1.2013E-01 -9.5933E-02 -1.0966E-02 3.7218E-02
5.3358E-02 6.3532E-02 6.3808E-02 1.0815E-01 1.9658E-01 2.7901E-01
2.8524E-01 4.6746E-01 4.8683E-01 5.4339E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 1.29E-10 1.56E-10 4.79E-10 1.80E-10 4.77E-10 4.35E-10 2.13E-10
2.69E-10
res: 5.96E-11 4.95E-10 2.98E-10 4.85E-11 3.41E-10 5.13E-10 3.25E-10
3.72E-10
ene: -5.79E-01 -2.86E-01 -1.21E-01 -7.97E-02 5.93E-03 5.50E-02 6.66E-02
7.20E-02
ene: 7.91E-02 8.93E-02 2.27E-01 2.66E-01 2.81E-01 4.73E-01 5.06E-01
5.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 826
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7947E-01 -2.8565E-01 -1.2091E-01 -7.9740E-02 5.9258E-03 5.5033E-02
6.6634E-02 7.2025E-02 7.9093E-02 8.9279E-02 2.2741E-01 2.6641E-01
2.8114E-01 4.7273E-01 5.0633E-01 5.2500E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 9.28E-11 9.43E-11 2.76E-10 2.76E-10 9.09E-11 1.66E-10 2.22E-13
4.25E-10
res: 4.25E-10 1.86E-10 2.00E-10 2.20E-10 2.20E-10 2.35E-10 1.30E-10
3.71E-13
ene: -5.71E-01 -3.09E-01 -1.08E-01 -1.08E-01 -3.74E-02 -2.81E-02 9.33E-03
5.40E-02
ene: 5.40E-02 1.35E-01 1.37E-01 3.02E-01 3.02E-01 4.39E-01 4.80E-01
5.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 833
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7096E-01 -3.0938E-01 -1.0833E-01 -1.0833E-01 -3.7447E-02 -2.8066E-02
9.3282E-03 5.3961E-02 5.3961E-02 1.3472E-01 1.3674E-01 3.0178E-01
3.0178E-01 4.3929E-01 4.8035E-01 5.5783E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 4.95E-11 7.95E-11 4.11E-10 4.40E-10 9.68E-11 4.88E-10 4.63E-11
2.01E-10
res: 3.46E-10 8.88E-11 1.30E-10 3.28E-10 1.44E-10 1.16E-10 3.47E-10
9.82E-11
ene: -5.71E-01 -3.07E-01 -1.25E-01 -1.20E-01 -1.02E-02 3.85E-03 2.28E-02
3.31E-02
ene: 4.26E-02 1.37E-01 1.59E-01 2.64E-01 2.86E-01 4.77E-01 4.90E-01
5.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 840
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7085E-01 -3.0689E-01 -1.2526E-01 -1.1992E-01 -1.0242E-02 3.8515E-03
2.2834E-02 3.3082E-02 4.2607E-02 1.3669E-01 1.5886E-01 2.6365E-01
2.8644E-01 4.7664E-01 4.9044E-01 5.4212E-01
Total charge density [el/Bohr^3]
, Maximum= 6.4146E-01 at reduced coord. 0.9167 0.9583 0.9583
, Minimum= 1.7641E-03 at reduced coord. 0.5000 0.5000 0.5000
ETOT 15 -56.688414013601 -6.533E-08 2.576E-05 4.124E-06 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.6382539E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.28 -0.284
0.192E-01 -0.310E-01 0.156E-01
ITER STEP NUMBER 16
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 16
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.66E-11 1.76E-11 5.16E-12 5.16E-12 5.16E-12 1.46E-11 1.46E-11
1.46E-11
res: 2.11E-13 2.11E-13 1.15E-11 1.15E-11 1.15E-11 2.82E-11 3.00E-08
1.36E-07
ene: -6.02E-01 -1.85E-01 -5.21E-02 -5.21E-02 -5.21E-02 5.53E-02 5.53E-02
5.53E-02
ene: 7.32E-02 7.32E-02 2.80E-01 2.80E-01 2.80E-01 3.46E-01 5.93E-01
5.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 847
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.0197E-01 -1.8498E-01 -5.2110E-02 -5.2110E-02 -5.2110E-02 5.5338E-02
5.5338E-02 5.5338E-02 7.3162E-02 7.3162E-02 2.8010E-01 2.8010E-01
2.8010E-01 3.4601E-01 5.9278E-01 5.9278E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.39E-11 1.60E-11 7.26E-12 7.13E-12 3.21E-11 2.89E-12 2.75E-12
1.09E-11
res: 1.07E-11 2.83E-11 2.74E-11 4.50E-12 4.37E-12 3.73E-11 4.87E-06
6.84E-12
ene: -5.91E-01 -2.48E-01 -7.00E-02 -7.00E-02 -3.53E-02 3.76E-02 3.76E-02
5.78E-02
ene: 5.78E-02 5.80E-02 2.44E-01 2.57E-01 2.57E-01 4.18E-01 5.32E-01
5.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 854
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.9140E-01 -2.4769E-01 -7.0004E-02 -7.0004E-02 -3.5259E-02 3.7617E-02
3.7617E-02 5.7819E-02 5.7819E-02 5.7996E-02 2.4368E-01 2.5681E-01
2.5681E-01 4.1766E-01 5.3222E-01 5.3653E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 8.22E-12 1.75E-11 6.47E-12 6.43E-12 3.70E-11 5.69E-12 5.68E-12
1.78E-11
res: 6.93E-12 6.91E-12 2.64E-12 2.50E-12 2.44E-11 1.71E-11 6.30E-11
8.03E-12
ene: -5.79E-01 -2.93E-01 -8.18E-02 -8.18E-02 -4.99E-02 3.83E-02 3.83E-02
5.47E-02
ene: 5.82E-02 5.82E-02 2.61E-01 2.61E-01 2.78E-01 4.14E-01 5.17E-01
5.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 861
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7923E-01 -2.9278E-01 -8.1757E-02 -8.1757E-02 -4.9872E-02 3.8289E-02
3.8289E-02 5.4678E-02 5.8167E-02 5.8167E-02 2.6086E-01 2.6086E-01
2.7846E-01 4.1448E-01 5.1733E-01 5.4054E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.28E-11 1.28E-11 1.26E-11 1.26E-11 2.72E-11 1.33E-11 1.69E-11
1.69E-11
res: 1.45E-11 4.42E-14 2.00E-11 7.51E-12 7.51E-12 1.83E-11 2.59E-11
1.72E-12
ene: -5.88E-01 -2.60E-01 -8.87E-02 -8.87E-02 -1.99E-02 2.66E-02 5.71E-02
5.71E-02
ene: 6.31E-02 6.87E-02 1.97E-01 2.69E-01 2.69E-01 4.43E-01 4.70E-01
5.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 868
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.8774E-01 -2.5989E-01 -8.8660E-02 -8.8660E-02 -1.9863E-02 2.6557E-02
5.7070E-02 5.7070E-02 6.3079E-02 6.8705E-02 1.9663E-01 2.6915E-01
2.6915E-01 4.4342E-01 4.6967E-01 5.6899E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 3.18E-12 1.05E-11 2.65E-11 1.31E-11 1.82E-11 1.47E-11 1.58E-11
1.68E-11
res: 5.25E-12 1.51E-11 1.03E-11 6.46E-12 2.08E-11 2.37E-11 2.89E-11
1.16E-11
ene: -5.75E-01 -2.98E-01 -1.20E-01 -9.59E-02 -1.10E-02 3.72E-02 5.34E-02
6.35E-02
ene: 6.38E-02 1.08E-01 1.97E-01 2.79E-01 2.85E-01 4.67E-01 4.87E-01
5.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 875
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7523E-01 -2.9753E-01 -1.2013E-01 -9.5939E-02 -1.0968E-02 3.7214E-02
5.3356E-02 6.3531E-02 6.3806E-02 1.0815E-01 1.9657E-01 2.7900E-01
2.8524E-01 4.6746E-01 4.8683E-01 5.4338E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 6.54E-12 1.13E-11 2.81E-11 1.01E-11 2.55E-11 2.03E-11 1.06E-11
1.37E-11
res: 2.63E-12 2.17E-11 1.72E-11 1.83E-12 2.19E-11 3.91E-11 2.51E-11
2.64E-11
ene: -5.79E-01 -2.86E-01 -1.21E-01 -7.97E-02 5.92E-03 5.50E-02 6.66E-02
7.20E-02
ene: 7.91E-02 8.93E-02 2.27E-01 2.66E-01 2.81E-01 4.73E-01 5.06E-01
5.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 882
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7947E-01 -2.8566E-01 -1.2092E-01 -7.9747E-02 5.9236E-03 5.5030E-02
6.6634E-02 7.2023E-02 7.9090E-02 8.9274E-02 2.2741E-01 2.6641E-01
2.8113E-01 4.7273E-01 5.0633E-01 5.2500E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.95E-12 7.64E-12 1.49E-11 1.49E-11 8.03E-12 1.11E-11 2.27E-14
2.09E-11
res: 2.09E-11 1.56E-11 1.12E-11 1.08E-11 1.08E-11 1.96E-11 6.53E-12
3.59E-14
ene: -5.71E-01 -3.09E-01 -1.08E-01 -1.08E-01 -3.75E-02 -2.81E-02 9.32E-03
5.40E-02
ene: 5.40E-02 1.35E-01 1.37E-01 3.02E-01 3.02E-01 4.39E-01 4.80E-01
5.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 889
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7096E-01 -3.0939E-01 -1.0834E-01 -1.0834E-01 -3.7451E-02 -2.8065E-02
9.3247E-03 5.3960E-02 5.3960E-02 1.3471E-01 1.3673E-01 3.0177E-01
3.0177E-01 4.3929E-01 4.8035E-01 5.5782E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 9.65E-13 6.70E-12 2.62E-11 2.51E-11 3.87E-12 2.45E-11 1.26E-12
1.11E-11
res: 1.81E-11 1.76E-12 1.09E-11 2.33E-11 9.14E-12 5.88E-12 3.26E-11
1.76E-11
ene: -5.71E-01 -3.07E-01 -1.25E-01 -1.20E-01 -1.02E-02 3.85E-03 2.28E-02
3.31E-02
ene: 4.26E-02 1.37E-01 1.59E-01 2.64E-01 2.86E-01 4.77E-01 4.90E-01
5.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 896
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7085E-01 -3.0690E-01 -1.2526E-01 -1.1992E-01 -1.0247E-02 3.8496E-03
2.2830E-02 3.3083E-02 4.2606E-02 1.3668E-01 1.5885E-01 2.6364E-01
2.8643E-01 4.7664E-01 4.9043E-01 5.4212E-01
Total charge density [el/Bohr^3]
, Maximum= 6.4145E-01 at reduced coord. 0.9167 0.9583 0.9583
, Minimum= 1.7640E-03 at reduced coord. 0.5000 0.5000 0.5000
ETOT 16 -56.688414016153 -2.552E-09 4.867E-06 1.188E-07 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.6382490E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.14 -0.981E-01
-0.584E-01 0.219E-01 0.172E-03
ITER STEP NUMBER 17
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 17
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 5.55E-13 8.43E-13 2.18E-13 2.18E-13 2.18E-13 6.97E-13 6.97E-13
6.97E-13
res: 5.95E-14 5.95E-14 5.88E-13 5.88E-13 5.88E-13 7.58E-13 1.36E-08
1.65E-08
ene: -6.02E-01 -1.85E-01 -5.21E-02 -5.21E-02 -5.21E-02 5.53E-02 5.53E-02
5.53E-02
ene: 7.32E-02 7.32E-02 2.80E-01 2.80E-01 2.80E-01 3.46E-01 5.93E-01
5.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 903
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.0197E-01 -1.8498E-01 -5.2110E-02 -5.2110E-02 -5.2110E-02 5.5338E-02
5.5338E-02 5.5338E-02 7.3163E-02 7.3163E-02 2.8010E-01 2.8010E-01
2.8010E-01 3.4601E-01 5.9278E-01 5.9278E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 4.66E-13 6.61E-13 2.70E-13 2.66E-13 1.10E-12 9.91E-14 9.53E-14
3.36E-13
res: 3.27E-13 8.37E-13 9.40E-13 3.35E-13 3.35E-13 9.21E-13 1.23E-05
2.21E-13
ene: -5.91E-01 -2.48E-01 -7.00E-02 -7.00E-02 -3.53E-02 3.76E-02 3.76E-02
5.78E-02
ene: 5.78E-02 5.80E-02 2.44E-01 2.57E-01 2.57E-01 4.18E-01 5.32E-01
5.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 910
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.9140E-01 -2.4769E-01 -7.0005E-02 -7.0005E-02 -3.5259E-02 3.7617E-02
3.7617E-02 5.7819E-02 5.7819E-02 5.7996E-02 2.4368E-01 2.5681E-01
2.5681E-01 4.1766E-01 5.3219E-01 5.3653E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 3.09E-13 6.62E-13 2.34E-13 2.33E-13 1.14E-12 1.88E-13 1.65E-13
7.64E-13
res: 1.83E-13 1.83E-13 2.29E-13 2.26E-13 9.00E-13 4.48E-13 1.97E-11
3.17E-13
ene: -5.79E-01 -2.93E-01 -8.18E-02 -8.18E-02 -4.99E-02 3.83E-02 3.83E-02
5.47E-02
ene: 5.82E-02 5.82E-02 2.61E-01 2.61E-01 2.78E-01 4.14E-01 5.17E-01
5.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 917
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7923E-01 -2.9278E-01 -8.1758E-02 -8.1758E-02 -4.9871E-02 3.8290E-02
3.8290E-02 5.4678E-02 5.8168E-02 5.8168E-02 2.6086E-01 2.6086E-01
2.7846E-01 4.1448E-01 5.1733E-01 5.4054E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 4.43E-13 5.44E-13 4.19E-13 4.19E-13 9.29E-13 4.26E-13 4.66E-13
4.66E-13
res: 5.37E-13 2.33E-14 7.28E-13 3.93E-13 3.93E-13 4.17E-13 7.19E-13
2.15E-13
ene: -5.88E-01 -2.60E-01 -8.87E-02 -8.87E-02 -1.99E-02 2.66E-02 5.71E-02
5.71E-02
ene: 6.31E-02 6.87E-02 1.97E-01 2.69E-01 2.69E-01 4.43E-01 4.70E-01
5.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 924
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.8774E-01 -2.5989E-01 -8.8660E-02 -8.8660E-02 -1.9863E-02 2.6558E-02
5.7071E-02 5.7071E-02 6.3079E-02 6.8705E-02 1.9663E-01 2.6915E-01
2.6915E-01 4.4342E-01 4.6967E-01 5.6899E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 2.01E-13 4.36E-13 7.88E-13 4.18E-13 5.57E-13 4.48E-13 4.07E-13
5.39E-13
res: 1.12E-13 6.33E-13 4.20E-13 3.07E-13 7.01E-13 6.76E-13 7.45E-13
1.06E-12
ene: -5.75E-01 -2.98E-01 -1.20E-01 -9.59E-02 -1.10E-02 3.72E-02 5.34E-02
6.35E-02
ene: 6.38E-02 1.08E-01 1.97E-01 2.79E-01 2.85E-01 4.67E-01 4.87E-01
5.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 931
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7523E-01 -2.9754E-01 -1.2013E-01 -9.5940E-02 -1.0967E-02 3.7214E-02
5.3357E-02 6.3532E-02 6.3807E-02 1.0815E-01 1.9657E-01 2.7900E-01
2.8524E-01 4.6746E-01 4.8683E-01 5.4338E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 2.72E-13 4.69E-13 8.60E-13 3.39E-13 8.57E-13 5.33E-13 3.14E-13
5.12E-13
res: 1.03E-13 7.92E-13 6.49E-13 2.15E-13 7.41E-13 1.08E-12 8.59E-13
6.49E-13
ene: -5.79E-01 -2.86E-01 -1.21E-01 -7.97E-02 5.92E-03 5.50E-02 6.66E-02
7.20E-02
ene: 7.91E-02 8.93E-02 2.27E-01 2.66E-01 2.81E-01 4.73E-01 5.06E-01
5.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 938
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7947E-01 -2.8566E-01 -1.2092E-01 -7.9748E-02 5.9240E-03 5.5031E-02
6.6635E-02 7.2023E-02 7.9090E-02 8.9274E-02 2.2741E-01 2.6640E-01
2.8113E-01 4.7273E-01 5.0633E-01 5.2500E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 1.96E-13 3.24E-13 4.75E-13 4.75E-13 2.76E-13 2.01E-13 5.60E-16
4.77E-13
res: 4.77E-13 3.80E-13 6.06E-13 4.17E-13 4.17E-13 6.13E-13 1.65E-13
1.02E-15
ene: -5.71E-01 -3.09E-01 -1.08E-01 -1.08E-01 -3.75E-02 -2.81E-02 9.33E-03
5.40E-02
ene: 5.40E-02 1.35E-01 1.37E-01 3.02E-01 3.02E-01 4.39E-01 4.80E-01
5.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 945
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7096E-01 -3.0939E-01 -1.0834E-01 -1.0834E-01 -3.7450E-02 -2.8064E-02
9.3252E-03 5.3961E-02 5.3961E-02 1.3471E-01 1.3673E-01 3.0177E-01
3.0177E-01 4.3929E-01 4.8035E-01 5.5782E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 1.12E-13 3.12E-13 8.66E-13 6.69E-13 1.35E-13 5.65E-13 1.58E-13
2.41E-13
res: 3.76E-13 2.62E-13 3.50E-13 7.07E-13 2.93E-13 1.62E-13 1.02E-12
9.81E-13
ene: -5.71E-01 -3.07E-01 -1.25E-01 -1.20E-01 -1.02E-02 3.85E-03 2.28E-02
3.31E-02
ene: 4.26E-02 1.37E-01 1.59E-01 2.64E-01 2.86E-01 4.77E-01 4.90E-01
5.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 952
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7085E-01 -3.0690E-01 -1.2526E-01 -1.1992E-01 -1.0246E-02 3.8502E-03
2.2831E-02 3.3084E-02 4.2607E-02 1.3668E-01 1.5885E-01 2.6364E-01
2.8643E-01 4.7664E-01 4.9043E-01 5.4212E-01
Total charge density [el/Bohr^3]
, Maximum= 6.4145E-01 at reduced coord. 0.9167 0.9583 0.9583
, Minimum= 1.7640E-03 at reduced coord. 0.5000 0.5000 0.5000
ETOT 17 -56.688414016244 -9.149E-11 1.235E-05 4.555E-10 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.6382494E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.18 -0.139
-0.710E-01 0.306E-01 -0.569E-02
ITER STEP NUMBER 18
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 18
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.35E-15 1.16E-15 4.75E-16 4.75E-16 4.75E-16 1.14E-15 1.14E-15
1.14E-15
res: 9.61E-16 9.61E-16 1.78E-15 1.78E-15 1.78E-15 3.34E-16 9.43E-09
2.65E-08
ene: -6.02E-01 -1.85E-01 -5.21E-02 -5.21E-02 -5.21E-02 5.53E-02 5.53E-02
5.53E-02
ene: 7.32E-02 7.32E-02 2.80E-01 2.80E-01 2.80E-01 3.46E-01 5.93E-01
5.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 959
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.0197E-01 -1.8498E-01 -5.2110E-02 -5.2110E-02 -5.2110E-02 5.5338E-02
5.5338E-02 5.5338E-02 7.3163E-02 7.3163E-02 2.8010E-01 2.8010E-01
2.8010E-01 3.4601E-01 5.9278E-01 5.9278E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.16E-15 1.28E-15 6.98E-16 6.72E-16 1.74E-15 9.82E-16 6.79E-16
6.08E-16
res: 5.29E-16 8.21E-16 3.11E-15 1.74E-15 1.68E-15 3.09E-15 2.36E-06
1.79E-15
ene: -5.91E-01 -2.48E-01 -7.00E-02 -7.00E-02 -3.53E-02 3.76E-02 3.76E-02
5.78E-02
ene: 5.78E-02 5.80E-02 2.44E-01 2.57E-01 2.57E-01 4.18E-01 5.32E-01
5.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 966
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.9140E-01 -2.4769E-01 -7.0005E-02 -7.0005E-02 -3.5259E-02 3.7617E-02
3.7617E-02 5.7819E-02 5.7819E-02 5.7996E-02 2.4368E-01 2.5681E-01
2.5681E-01 4.1766E-01 5.3217E-01 5.3653E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 9.36E-16 8.95E-16 7.87E-16 7.86E-16 2.37E-15 8.36E-16 6.63E-16
1.27E-15
res: 3.02E-16 3.02E-16 1.37E-15 1.36E-15 1.53E-15 3.18E-15 2.76E-12
1.43E-15
ene: -5.79E-01 -2.93E-01 -8.18E-02 -8.18E-02 -4.99E-02 3.83E-02 3.83E-02
5.47E-02
ene: 5.82E-02 5.82E-02 2.61E-01 2.61E-01 2.78E-01 4.14E-01 5.17E-01
5.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 973
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7923E-01 -2.9278E-01 -8.1758E-02 -8.1758E-02 -4.9871E-02 3.8290E-02
3.8290E-02 5.4678E-02 5.8168E-02 5.8168E-02 2.6086E-01 2.6086E-01
2.7846E-01 4.1448E-01 5.1733E-01 5.4054E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.08E-15 9.50E-16 7.08E-16 7.08E-16 2.28E-15 1.11E-15 5.24E-16
5.24E-16
res: 1.12E-15 4.88E-16 2.72E-15 1.18E-15 1.18E-15 8.79E-16 3.33E-15
1.54E-15
ene: -5.88E-01 -2.60E-01 -8.87E-02 -8.87E-02 -1.99E-02 2.66E-02 5.71E-02
5.71E-02
ene: 6.31E-02 6.87E-02 1.97E-01 2.69E-01 2.69E-01 4.43E-01 4.70E-01
5.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 980
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.8774E-01 -2.5989E-01 -8.8660E-02 -8.8660E-02 -1.9863E-02 2.6557E-02
5.7071E-02 5.7071E-02 6.3079E-02 6.8705E-02 1.9663E-01 2.6915E-01
2.6915E-01 4.4342E-01 4.6967E-01 5.6899E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 7.81E-16 6.42E-16 1.23E-15 7.43E-16 1.60E-15 1.92E-15 5.00E-16
7.21E-16
res: 2.46E-16 1.18E-15 1.62E-15 1.04E-15 2.66E-15 4.26E-15 3.50E-15
1.28E-15
ene: -5.75E-01 -2.98E-01 -1.20E-01 -9.59E-02 -1.10E-02 3.72E-02 5.34E-02
6.35E-02
ene: 6.38E-02 1.08E-01 1.97E-01 2.79E-01 2.85E-01 4.67E-01 4.87E-01
5.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 987
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7523E-01 -2.9754E-01 -1.2013E-01 -9.5940E-02 -1.0967E-02 3.7214E-02
5.3356E-02 6.3532E-02 6.3807E-02 1.0815E-01 1.9657E-01 2.7900E-01
2.8524E-01 4.6746E-01 4.8683E-01 5.4338E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 8.64E-16 8.34E-16 1.24E-15 6.81E-16 1.25E-15 1.56E-15 5.56E-16
7.25E-16
res: 1.10E-15 1.03E-15 2.01E-15 1.44E-15 2.75E-15 4.18E-15 1.53E-14
5.41E-13
ene: -5.79E-01 -2.86E-01 -1.21E-01 -7.97E-02 5.92E-03 5.50E-02 6.66E-02
7.20E-02
ene: 7.91E-02 8.93E-02 2.27E-01 2.66E-01 2.81E-01 4.73E-01 5.06E-01
5.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 994
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7947E-01 -2.8566E-01 -1.2092E-01 -7.9748E-02 5.9240E-03 5.5031E-02
6.6635E-02 7.2023E-02 7.9090E-02 8.9274E-02 2.2741E-01 2.6640E-01
2.8113E-01 4.7273E-01 5.0633E-01 5.2500E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 7.20E-16 4.82E-16 7.61E-16 7.61E-16 3.92E-15 4.42E-16 7.81E-18
7.08E-17
res: 7.08E-17 7.61E-16 2.68E-15 7.24E-16 7.24E-16 2.61E-15 2.95E-16
2.66E-16
ene: -5.71E-01 -3.09E-01 -1.08E-01 -1.08E-01 -3.75E-02 -2.81E-02 9.33E-03
5.40E-02
ene: 5.40E-02 1.35E-01 1.37E-01 3.02E-01 3.02E-01 4.39E-01 4.80E-01
5.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1001
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7096E-01 -3.0939E-01 -1.0834E-01 -1.0834E-01 -3.7450E-02 -2.8065E-02
9.3251E-03 5.3961E-02 5.3961E-02 1.3471E-01 1.3673E-01 3.0177E-01
3.0177E-01 4.3929E-01 4.8035E-01 5.5782E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 5.57E-16 4.43E-16 1.69E-15 6.80E-16 1.25E-15 3.46E-16 7.86E-16
4.16E-16
res: 3.25E-16 1.24E-15 6.32E-16 3.79E-15 8.74E-16 5.81E-16 2.69E-15
3.04E-14
ene: -5.71E-01 -3.07E-01 -1.25E-01 -1.20E-01 -1.02E-02 3.85E-03 2.28E-02
3.31E-02
ene: 4.26E-02 1.37E-01 1.59E-01 2.64E-01 2.86E-01 4.77E-01 4.90E-01
5.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1008
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7085E-01 -3.0690E-01 -1.2526E-01 -1.1992E-01 -1.0246E-02 3.8501E-03
2.2831E-02 3.3084E-02 4.2607E-02 1.3668E-01 1.5885E-01 2.6364E-01
2.8643E-01 4.7664E-01 4.9043E-01 5.4212E-01
Total charge density [el/Bohr^3]
, Maximum= 6.4145E-01 at reduced coord. 0.9167 0.9583 0.9583
, Minimum= 1.7640E-03 at reduced coord. 0.5000 0.5000 0.5000
ETOT 18 -56.688414016245 -4.547E-13 2.359E-06 1.393E-12 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.6382492E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.14 -0.136
-0.834E-02 0.719E-02 -0.158E-02
ITER STEP NUMBER 19
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 19
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 2.24E-18 6.02E-19 3.57E-19 3.57E-19 3.57E-19 1.13E-19 1.13E-19
1.13E-19
res: 9.84E-19 1.01E-18 4.32E-19 4.32E-19 4.32E-19 2.89E-18 4.27E-09
3.22E-09
ene: -6.02E-01 -1.85E-01 -5.21E-02 -5.21E-02 -5.21E-02 5.53E-02 5.53E-02
5.53E-02
ene: 7.32E-02 7.32E-02 2.80E-01 2.80E-01 2.80E-01 3.46E-01 5.93E-01
5.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1015
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.0197E-01 -1.8498E-01 -5.2110E-02 -5.2110E-02 -5.2110E-02 5.5338E-02
5.5338E-02 5.5338E-02 7.3163E-02 7.3163E-02 2.8010E-01 2.8010E-01
2.8010E-01 3.4601E-01 5.9278E-01 5.9278E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 3.17E-18 1.27E-18 6.14E-19 5.44E-19 6.67E-18 9.69E-19 7.73E-19
2.37E-18
res: 1.25E-18 4.70E-18 4.18E-18 1.54E-18 1.67E-18 4.40E-17 5.84E-06
1.91E-17
ene: -5.91E-01 -2.48E-01 -7.00E-02 -7.00E-02 -3.53E-02 3.76E-02 3.76E-02
5.78E-02
ene: 5.78E-02 5.80E-02 2.44E-01 2.57E-01 2.57E-01 4.18E-01 5.32E-01
5.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1022
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.9140E-01 -2.4769E-01 -7.0005E-02 -7.0005E-02 -3.5259E-02 3.7617E-02
3.7617E-02 5.7819E-02 5.7819E-02 5.7996E-02 2.4368E-01 2.5681E-01
2.5681E-01 4.1766E-01 5.3216E-01 5.3653E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 2.18E-18 1.54E-18 6.54E-19 6.35E-19 1.38E-17 2.19E-18 1.50E-18
7.41E-19
res: 4.51E-19 4.52E-19 1.17E-18 1.13E-18 2.19E-18 2.81E-17 1.42E-12
3.90E-17
ene: -5.79E-01 -2.93E-01 -8.18E-02 -8.18E-02 -4.99E-02 3.83E-02 3.83E-02
5.47E-02
ene: 5.82E-02 5.82E-02 2.61E-01 2.61E-01 2.78E-01 4.14E-01 5.17E-01
5.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1029
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7923E-01 -2.9278E-01 -8.1758E-02 -8.1758E-02 -4.9871E-02 3.8290E-02
3.8290E-02 5.4678E-02 5.8168E-02 5.8168E-02 2.6086E-01 2.6086E-01
2.7846E-01 4.1448E-01 5.1733E-01 5.4054E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 2.19E-18 7.43E-19 7.34E-19 7.34E-19 6.68E-18 5.68E-18 1.03E-18
1.03E-18
res: 1.49E-18 5.70E-19 4.07E-18 6.73E-19 6.73E-19 1.65E-17 1.04E-17
2.62E-16
ene: -5.88E-01 -2.60E-01 -8.87E-02 -8.87E-02 -1.99E-02 2.66E-02 5.71E-02
5.71E-02
ene: 6.31E-02 6.87E-02 1.97E-01 2.69E-01 2.69E-01 4.43E-01 4.70E-01
5.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1036
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.8774E-01 -2.5989E-01 -8.8660E-02 -8.8660E-02 -1.9863E-02 2.6557E-02
5.7071E-02 5.7071E-02 6.3079E-02 6.8705E-02 1.9663E-01 2.6915E-01
2.6915E-01 4.4342E-01 4.6967E-01 5.6899E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 9.51E-19 5.54E-19 4.07E-18 7.54E-19 9.83E-18 3.83E-18 1.66E-18
1.37E-18
res: 8.72E-19 1.65E-18 2.70E-18 7.29E-19 6.00E-18 3.57E-17 5.46E-17
5.22E-16
ene: -5.75E-01 -2.98E-01 -1.20E-01 -9.59E-02 -1.10E-02 3.72E-02 5.34E-02
6.35E-02
ene: 6.38E-02 1.08E-01 1.97E-01 2.79E-01 2.85E-01 4.67E-01 4.87E-01
5.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1043
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7523E-01 -2.9754E-01 -1.2013E-01 -9.5940E-02 -1.0967E-02 3.7214E-02
5.3357E-02 6.3532E-02 6.3807E-02 1.0815E-01 1.9657E-01 2.7900E-01
2.8524E-01 4.6746E-01 4.8683E-01 5.4338E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 1.74E-18 5.49E-19 5.65E-18 6.28E-19 6.66E-18 4.42E-18 2.81E-18
2.73E-18
res: 3.78E-19 6.59E-19 1.99E-18 1.03E-18 5.71E-18 5.43E-17 1.01E-15
1.06E-14
ene: -5.79E-01 -2.86E-01 -1.21E-01 -7.97E-02 5.92E-03 5.50E-02 6.66E-02
7.20E-02
ene: 7.91E-02 8.93E-02 2.27E-01 2.66E-01 2.81E-01 4.73E-01 5.06E-01
5.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1050
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7947E-01 -2.8566E-01 -1.2092E-01 -7.9748E-02 5.9240E-03 5.5031E-02
6.6635E-02 7.2023E-02 7.9090E-02 8.9274E-02 2.2741E-01 2.6640E-01
2.8113E-01 4.7273E-01 5.0633E-01 5.2500E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 5.16E-19 7.48E-19 6.97E-19 6.97E-19 1.18E-18 1.59E-17 1.90E-20
8.94E-19
res: 8.94E-19 6.32E-18 2.21E-18 2.22E-19 2.22E-19 3.28E-18 1.79E-17
2.46E-20
ene: -5.71E-01 -3.09E-01 -1.08E-01 -1.08E-01 -3.75E-02 -2.81E-02 9.33E-03
5.40E-02
ene: 5.40E-02 1.35E-01 1.37E-01 3.02E-01 3.02E-01 4.39E-01 4.80E-01
5.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1057
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7096E-01 -3.0939E-01 -1.0834E-01 -1.0834E-01 -3.7450E-02 -2.8065E-02
9.3251E-03 5.3961E-02 5.3961E-02 1.3471E-01 1.3673E-01 3.0177E-01
3.0177E-01 4.3929E-01 4.8035E-01 5.5782E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 3.86E-19 2.56E-19 1.78E-18 5.64E-18 2.60E-19 1.26E-17 4.78E-19
2.07E-18
res: 1.02E-18 7.76E-19 1.30E-18 6.92E-18 3.84E-18 1.98E-17 1.02E-17
5.66E-15
ene: -5.71E-01 -3.07E-01 -1.25E-01 -1.20E-01 -1.02E-02 3.85E-03 2.28E-02
3.31E-02
ene: 4.26E-02 1.37E-01 1.59E-01 2.64E-01 2.86E-01 4.77E-01 4.90E-01
5.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1064
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7085E-01 -3.0690E-01 -1.2526E-01 -1.1992E-01 -1.0246E-02 3.8501E-03
2.2831E-02 3.3084E-02 4.2607E-02 1.3668E-01 1.5885E-01 2.6364E-01
2.8643E-01 4.7664E-01 4.9043E-01 5.4212E-01
Total charge density [el/Bohr^3]
, Maximum= 6.4145E-01 at reduced coord. 0.9167 0.9583 0.9583
, Minimum= 1.7640E-03 at reduced coord. 0.5000 0.5000 0.5000
ETOT 19 -56.688414016245 -7.105E-15 5.843E-06 2.617E-14 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.6382492E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.12 -0.130
0.649E-02 0.245E-02 -0.538E-03
ITER STEP NUMBER 20
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 20
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.32E-19 1.05E-19 2.18E-20 2.18E-20 2.18E-20 6.23E-20 6.23E-20
6.23E-20
res: 9.11E-20 9.11E-20 8.28E-20 8.28E-20 8.28E-20 3.29E-20 5.23E-09
2.95E-09
ene: -6.02E-01 -1.85E-01 -5.21E-02 -5.21E-02 -5.21E-02 5.53E-02 5.53E-02
5.53E-02
ene: 7.32E-02 7.32E-02 2.80E-01 2.80E-01 2.80E-01 3.46E-01 5.93E-01
5.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1071
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.0197E-01 -1.8498E-01 -5.2110E-02 -5.2110E-02 -5.2110E-02 5.5338E-02
5.5338E-02 5.5338E-02 7.3163E-02 7.3163E-02 2.8010E-01 2.8010E-01
2.8010E-01 3.4601E-01 5.9278E-01 5.9278E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.23E-19 7.38E-20 3.68E-20 3.25E-20 9.50E-20 6.93E-20 4.31E-20
5.29E-20
res: 3.58E-20 6.67E-20 1.26E-19 8.91E-20 8.92E-20 2.18E-19 1.13E-06
1.80E-19
ene: -5.91E-01 -2.48E-01 -7.00E-02 -7.00E-02 -3.53E-02 3.76E-02 3.76E-02
5.78E-02
ene: 5.78E-02 5.80E-02 2.44E-01 2.57E-01 2.57E-01 4.18E-01 5.32E-01
5.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1078
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.9140E-01 -2.4769E-01 -7.0005E-02 -7.0005E-02 -3.5259E-02 3.7617E-02
3.7617E-02 5.7819E-02 5.7819E-02 5.7996E-02 2.4368E-01 2.5681E-01
2.5681E-01 4.1766E-01 5.3215E-01 5.3653E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.04E-19 4.26E-20 3.77E-20 3.77E-20 1.43E-19 8.41E-20 5.34E-20
9.16E-20
res: 1.68E-20 1.68E-20 6.78E-20 6.76E-20 5.13E-20 5.30E-20 1.92E-13
3.29E-19
ene: -5.79E-01 -2.93E-01 -8.18E-02 -8.18E-02 -4.99E-02 3.83E-02 3.83E-02
5.47E-02
ene: 5.82E-02 5.82E-02 2.61E-01 2.61E-01 2.78E-01 4.14E-01 5.17E-01
5.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1085
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7923E-01 -2.9278E-01 -8.1758E-02 -8.1758E-02 -4.9871E-02 3.8290E-02
3.8290E-02 5.4678E-02 5.8168E-02 5.8168E-02 2.6086E-01 2.6086E-01
2.7846E-01 4.1448E-01 5.1733E-01 5.4054E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.12E-19 6.00E-20 3.38E-20 3.38E-20 1.29E-19 9.97E-20 3.36E-20
3.36E-20
res: 8.55E-20 4.53E-20 1.34E-19 6.50E-20 6.50E-20 1.21E-19 9.28E-20
3.99E-18
ene: -5.88E-01 -2.60E-01 -8.87E-02 -8.87E-02 -1.99E-02 2.66E-02 5.71E-02
5.71E-02
ene: 6.31E-02 6.87E-02 1.97E-01 2.69E-01 2.69E-01 4.43E-01 4.70E-01
5.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1092
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.8774E-01 -2.5989E-01 -8.8660E-02 -8.8660E-02 -1.9863E-02 2.6557E-02
5.7071E-02 5.7071E-02 6.3079E-02 6.8705E-02 1.9663E-01 2.6915E-01
2.6915E-01 4.4342E-01 4.6967E-01 5.6899E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 8.54E-20 3.29E-20 4.76E-20 3.54E-20 1.37E-19 1.17E-19 5.23E-20
5.28E-20
res: 1.65E-20 8.62E-20 8.98E-20 5.14E-20 7.68E-20 1.65E-19 2.54E-19
3.00E-18
ene: -5.75E-01 -2.98E-01 -1.20E-01 -9.59E-02 -1.10E-02 3.72E-02 5.34E-02
6.35E-02
ene: 6.38E-02 1.08E-01 1.97E-01 2.79E-01 2.85E-01 4.67E-01 4.87E-01
5.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1099
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7523E-01 -2.9754E-01 -1.2013E-01 -9.5940E-02 -1.0967E-02 3.7214E-02
5.3357E-02 6.3532E-02 6.3807E-02 1.0815E-01 1.9657E-01 2.7900E-01
2.8524E-01 4.6746E-01 4.8683E-01 5.4338E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 9.56E-20 4.38E-20 4.50E-20 3.11E-20 1.04E-19 9.29E-20 7.28E-20
5.76E-20
res: 6.68E-20 7.36E-20 8.89E-20 6.94E-20 8.06E-20 3.23E-19 3.17E-17
9.04E-15
ene: -5.79E-01 -2.86E-01 -1.21E-01 -7.97E-02 5.92E-03 5.50E-02 6.66E-02
7.20E-02
ene: 7.91E-02 8.93E-02 2.27E-01 2.66E-01 2.81E-01 4.73E-01 5.06E-01
5.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1106
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7947E-01 -2.8566E-01 -1.2092E-01 -7.9748E-02 5.9240E-03 5.5031E-02
6.6635E-02 7.2023E-02 7.9090E-02 8.9274E-02 2.2741E-01 2.6640E-01
2.8113E-01 4.7273E-01 5.0633E-01 5.2500E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 8.12E-20 2.56E-20 3.45E-20 3.45E-20 1.63E-19 1.49E-19 3.48E-23
2.83E-21
res: 2.83E-21 6.34E-20 1.35E-19 3.35E-20 3.35E-20 9.35E-20 1.23E-19
6.63E-21
ene: -5.71E-01 -3.09E-01 -1.08E-01 -1.08E-01 -3.75E-02 -2.81E-02 9.33E-03
5.40E-02
ene: 5.40E-02 1.35E-01 1.37E-01 3.02E-01 3.02E-01 4.39E-01 4.80E-01
5.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1113
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7096E-01 -3.0939E-01 -1.0834E-01 -1.0834E-01 -3.7450E-02 -2.8065E-02
9.3251E-03 5.3961E-02 5.3961E-02 1.3471E-01 1.3673E-01 3.0177E-01
3.0177E-01 4.3929E-01 4.8035E-01 5.5782E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 5.94E-20 2.24E-20 6.11E-20 4.17E-20 7.33E-20 1.19E-19 4.79E-20
5.28E-20
res: 2.00E-20 9.48E-20 4.24E-20 1.11E-19 3.89E-20 1.37E-19 1.30E-19
2.87E-16
ene: -5.71E-01 -3.07E-01 -1.25E-01 -1.20E-01 -1.02E-02 3.85E-03 2.28E-02
3.31E-02
ene: 4.26E-02 1.37E-01 1.59E-01 2.64E-01 2.86E-01 4.77E-01 4.90E-01
5.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1120
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7085E-01 -3.0690E-01 -1.2526E-01 -1.1992E-01 -1.0246E-02 3.8501E-03
2.2831E-02 3.3084E-02 4.2607E-02 1.3668E-01 1.5885E-01 2.6364E-01
2.8643E-01 4.7664E-01 4.9043E-01 5.4212E-01
Total charge density [el/Bohr^3]
, Maximum= 6.4145E-01 at reduced coord. 0.9167 0.9583 0.9583
, Minimum= 1.7640E-03 at reduced coord. 0.5000 0.5000 0.5000
ETOT 20 -56.688414016245 7.816E-14 1.129E-06 1.787E-16 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.6382492E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.13 -0.140
0.121E-01 -0.181E-03 -0.334E-03
ITER STEP NUMBER 21
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 21
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 9.01E-22 9.97E-22 2.40E-22 2.40E-22 2.40E-22 9.69E-22 9.69E-22
9.69E-22
res: 4.92E-22 4.91E-22 1.07E-21 1.07E-21 1.07E-21 1.19E-22 6.35E-10
1.34E-09
ene: -6.02E-01 -1.85E-01 -5.21E-02 -5.21E-02 -5.21E-02 5.53E-02 5.53E-02
5.53E-02
ene: 7.32E-02 7.32E-02 2.80E-01 2.80E-01 2.80E-01 3.46E-01 5.93E-01
5.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1127
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.0197E-01 -1.8498E-01 -5.2110E-02 -5.2110E-02 -5.2110E-02 5.5338E-02
5.5338E-02 5.5338E-02 7.3163E-02 7.3163E-02 2.8010E-01 2.8010E-01
2.8010E-01 3.4601E-01 5.9278E-01 5.9278E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 8.64E-22 6.18E-22 3.19E-22 3.14E-22 1.04E-21 3.92E-22 2.97E-22
4.71E-22
res: 3.97E-22 6.27E-22 1.06E-21 9.15E-22 8.93E-22 2.60E-21 2.75E-06
3.39E-21
ene: -5.91E-01 -2.48E-01 -7.00E-02 -7.00E-02 -3.53E-02 3.76E-02 3.76E-02
5.78E-02
ene: 5.78E-02 5.80E-02 2.44E-01 2.57E-01 2.57E-01 4.18E-01 5.32E-01
5.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1134
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.9140E-01 -2.4769E-01 -7.0005E-02 -7.0005E-02 -3.5259E-02 3.7617E-02
3.7617E-02 5.7819E-02 5.7819E-02 5.7996E-02 2.4368E-01 2.5681E-01
2.5681E-01 4.1766E-01 5.3214E-01 5.3653E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 8.14E-22 3.38E-22 3.07E-22 3.07E-22 1.08E-21 4.89E-22 3.67E-22
1.00E-21
res: 1.78E-22 1.78E-22 6.54E-22 6.49E-22 6.62E-22 3.70E-22 9.78E-14
1.59E-20
ene: -5.79E-01 -2.93E-01 -8.18E-02 -8.18E-02 -4.99E-02 3.83E-02 3.83E-02
5.47E-02
ene: 5.82E-02 5.82E-02 2.61E-01 2.61E-01 2.78E-01 4.14E-01 5.17E-01
5.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1141
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7923E-01 -2.9278E-01 -8.1758E-02 -8.1758E-02 -4.9871E-02 3.8290E-02
3.8290E-02 5.4678E-02 5.8168E-02 5.8168E-02 2.6086E-01 2.6086E-01
2.7846E-01 4.1448E-01 5.1733E-01 5.4054E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 8.17E-22 5.39E-22 3.74E-22 3.74E-22 1.18E-21 6.04E-22 4.37E-22
4.37E-22
res: 4.74E-22 2.53E-22 1.06E-21 7.38E-22 7.38E-22 4.87E-22 2.77E-22
9.30E-19
ene: -5.88E-01 -2.60E-01 -8.87E-02 -8.87E-02 -1.99E-02 2.66E-02 5.71E-02
5.71E-02
ene: 6.31E-02 6.87E-02 1.97E-01 2.69E-01 2.69E-01 4.43E-01 4.70E-01
5.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1148
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.8774E-01 -2.5989E-01 -8.8660E-02 -8.8660E-02 -1.9863E-02 2.6557E-02
5.7071E-02 5.7071E-02 6.3079E-02 6.8705E-02 1.9663E-01 2.6915E-01
2.6915E-01 4.4342E-01 4.6967E-01 5.6899E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 7.21E-22 2.44E-22 5.09E-22 3.47E-22 8.13E-22 7.29E-22 3.98E-22
5.21E-22
res: 1.13E-22 8.22E-22 6.85E-22 5.14E-22 5.83E-22 7.84E-22 2.25E-21
6.30E-19
ene: -5.75E-01 -2.98E-01 -1.20E-01 -9.59E-02 -1.10E-02 3.72E-02 5.34E-02
6.35E-02
ene: 6.38E-02 1.08E-01 1.97E-01 2.79E-01 2.85E-01 4.67E-01 4.87E-01
5.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1155
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7523E-01 -2.9754E-01 -1.2013E-01 -9.5940E-02 -1.0967E-02 3.7214E-02
5.3357E-02 6.3532E-02 6.3807E-02 1.0815E-01 1.9657E-01 2.7900E-01
2.8524E-01 4.6746E-01 4.8683E-01 5.4338E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 7.28E-22 3.26E-22 5.49E-22 3.13E-22 9.57E-22 5.12E-22 4.37E-22
5.28E-22
res: 3.99E-22 8.42E-22 8.36E-22 6.66E-22 6.49E-22 3.49E-21 3.27E-18
2.14E-16
ene: -5.79E-01 -2.86E-01 -1.21E-01 -7.97E-02 5.92E-03 5.50E-02 6.66E-02
7.20E-02
ene: 7.91E-02 8.93E-02 2.27E-01 2.66E-01 2.81E-01 4.73E-01 5.06E-01
5.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1162
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7947E-01 -2.8566E-01 -1.2092E-01 -7.9748E-02 5.9240E-03 5.5031E-02
6.6635E-02 7.2023E-02 7.9090E-02 8.9274E-02 2.2741E-01 2.6640E-01
2.8113E-01 4.7273E-01 5.0633E-01 5.2500E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 7.90E-22 1.39E-22 3.59E-22 3.59E-22 7.90E-22 4.28E-22 7.86E-25
1.30E-22
res: 1.30E-22 2.22E-22 1.08E-21 4.05E-22 4.05E-22 5.22E-22 4.18E-22
4.21E-24
ene: -5.71E-01 -3.09E-01 -1.08E-01 -1.08E-01 -3.75E-02 -2.81E-02 9.33E-03
5.40E-02
ene: 5.40E-02 1.35E-01 1.37E-01 3.02E-01 3.02E-01 4.39E-01 4.80E-01
5.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1169
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7096E-01 -3.0939E-01 -1.0834E-01 -1.0834E-01 -3.7450E-02 -2.8065E-02
9.3251E-03 5.3961E-02 5.3961E-02 1.3471E-01 1.3673E-01 3.0177E-01
3.0177E-01 4.3929E-01 4.8035E-01 5.5782E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 5.24E-22 1.20E-22 5.98E-22 4.27E-22 4.01E-22 5.82E-22 4.29E-22
2.38E-22
res: 1.08E-22 8.49E-22 1.29E-22 5.57E-22 3.37E-22 5.33E-22 1.61E-21
6.07E-17
ene: -5.71E-01 -3.07E-01 -1.25E-01 -1.20E-01 -1.02E-02 3.85E-03 2.28E-02
3.31E-02
ene: 4.26E-02 1.37E-01 1.59E-01 2.64E-01 2.86E-01 4.77E-01 4.90E-01
5.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1176
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7085E-01 -3.0690E-01 -1.2526E-01 -1.1992E-01 -1.0246E-02 3.8501E-03
2.2831E-02 3.3084E-02 4.2607E-02 1.3668E-01 1.5885E-01 2.6364E-01
2.8643E-01 4.7664E-01 4.9043E-01 5.4212E-01
Total charge density [el/Bohr^3]
, Maximum= 6.4145E-01 at reduced coord. 0.9167 0.9583 0.9583
, Minimum= 1.7640E-03 at reduced coord. 0.5000 0.5000 0.5000
ETOT 21 -56.688414016245 -1.634E-13 2.747E-06 5.508E-18 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.6382492E-01 hartree
Pulay update with 7 previous iterations:
mixing of old trial potential : alpha(m:m-4)= 1.07 -0.615E-01
-0.869E-02 0.115E-02 -0.113E-03
ITER STEP NUMBER 22
vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 22
Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band
residuals:
res: 1.56E-23 1.17E-23 1.10E-24 1.10E-24 1.10E-24 1.27E-23 1.27E-23
1.27E-23
res: 9.51E-24 9.51E-24 1.33E-23 1.33E-23 1.33E-23 6.55E-24 1.03E-09
9.26E-10
ene: -6.02E-01 -1.85E-01 -5.21E-02 -5.21E-02 -5.21E-02 5.53E-02 5.53E-02
5.53E-02
ene: 7.32E-02 7.32E-02 2.80E-01 2.80E-01 2.80E-01 3.46E-01 5.93E-01
5.93E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1183
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-6.0197E-01 -1.8498E-01 -5.2110E-02 -5.2110E-02 -5.2110E-02 5.5338E-02
5.5338E-02 5.5338E-02 7.3163E-02 7.3163E-02 2.8010E-01 2.8010E-01
2.8010E-01 3.4601E-01 5.9278E-01 5.9278E-01
Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band
residuals:
res: 1.36E-23 9.55E-24 2.29E-24 2.10E-24 1.72E-23 9.17E-24 5.99E-24
8.39E-24
res: 5.90E-24 1.15E-23 2.77E-23 1.19E-23 1.17E-23 1.77E-23 5.37E-07
8.44E-23
ene: -5.91E-01 -2.48E-01 -7.00E-02 -7.00E-02 -3.53E-02 3.76E-02 3.76E-02
5.78E-02
ene: 5.78E-02 5.80E-02 2.44E-01 2.57E-01 2.57E-01 4.18E-01 5.32E-01
5.37E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1190
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.9140E-01 -2.4769E-01 -7.0005E-02 -7.0005E-02 -3.5259E-02 3.7617E-02
3.7617E-02 5.7819E-02 5.7819E-02 5.7996E-02 2.4368E-01 2.5681E-01
2.5681E-01 4.1766E-01 5.3214E-01 5.3653E-01
Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band
residuals:
res: 1.05E-23 5.80E-24 2.30E-24 2.30E-24 3.64E-23 1.40E-23 8.62E-24
1.19E-23
res: 2.93E-24 2.92E-24 7.35E-24 7.34E-24 9.69E-24 1.19E-23 1.30E-14
2.02E-22
ene: -5.79E-01 -2.93E-01 -8.18E-02 -8.18E-02 -4.99E-02 3.83E-02 3.83E-02
5.47E-02
ene: 5.82E-02 5.82E-02 2.61E-01 2.61E-01 2.78E-01 4.14E-01 5.17E-01
5.41E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1197
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7923E-01 -2.9278E-01 -8.1758E-02 -8.1758E-02 -4.9871E-02 3.8290E-02
3.8290E-02 5.4678E-02 5.8168E-02 5.8168E-02 2.6086E-01 2.6086E-01
2.7846E-01 4.1448E-01 5.1733E-01 5.4054E-01
Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band
residuals:
res: 1.25E-23 6.81E-24 2.95E-24 2.95E-24 2.53E-23 1.84E-23 6.23E-24
6.24E-24
res: 9.21E-24 4.80E-24 2.61E-23 8.91E-24 8.91E-24 1.88E-23 2.47E-23
1.59E-20
ene: -5.88E-01 -2.60E-01 -8.87E-02 -8.87E-02 -1.99E-02 2.66E-02 5.71E-02
5.71E-02
ene: 6.31E-02 6.87E-02 1.97E-01 2.69E-01 2.69E-01 4.43E-01 4.70E-01
5.69E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1204
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.8774E-01 -2.5989E-01 -8.8660E-02 -8.8660E-02 -1.9863E-02 2.6557E-02
5.7071E-02 5.7071E-02 6.3079E-02 6.8705E-02 1.9663E-01 2.6915E-01
2.6915E-01 4.4342E-01 4.6967E-01 5.6899E-01
Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band
residuals:
res: 8.44E-24 3.41E-24 1.06E-23 3.34E-24 2.83E-23 2.26E-23 9.33E-24
8.96E-24
res: 2.26E-24 1.06E-23 1.15E-23 5.53E-24 1.96E-23 3.58E-23 7.14E-23
2.19E-20
ene: -5.75E-01 -2.98E-01 -1.20E-01 -9.59E-02 -1.10E-02 3.72E-02 5.34E-02
6.35E-02
ene: 6.38E-02 1.08E-01 1.97E-01 2.79E-01 2.85E-01 4.67E-01 4.87E-01
5.43E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1211
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7523E-01 -2.9754E-01 -1.2013E-01 -9.5940E-02 -1.0967E-02 3.7214E-02
5.3357E-02 6.3532E-02 6.3807E-02 1.0815E-01 1.9657E-01 2.7900E-01
2.8524E-01 4.6746E-01 4.8683E-01 5.4338E-01
Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band
residuals:
res: 9.82E-24 5.26E-24 9.83E-24 2.47E-24 1.87E-23 2.04E-23 1.15E-23
8.36E-24
res: 9.53E-24 1.00E-23 1.50E-23 7.85E-24 2.06E-23 1.40E-22 1.05E-19
1.75E-16
ene: -5.79E-01 -2.86E-01 -1.21E-01 -7.97E-02 5.92E-03 5.50E-02 6.66E-02
7.20E-02
ene: 7.91E-02 8.93E-02 2.27E-01 2.66E-01 2.81E-01 4.73E-01 5.06E-01
5.25E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1218
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7947E-01 -2.8566E-01 -1.2092E-01 -7.9748E-02 5.9240E-03 5.5031E-02
6.6635E-02 7.2023E-02 7.9090E-02 8.9274E-02 2.2741E-01 2.6640E-01
2.8113E-01 4.7273E-01 5.0633E-01 5.2500E-01
Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band
residuals:
res: 7.49E-24 1.92E-24 3.16E-24 3.16E-24 3.38E-23 3.22E-23 1.87E-25
1.54E-24
res: 1.54E-24 5.86E-24 2.30E-23 4.19E-24 4.19E-24 2.42E-23 3.09E-23
8.30E-25
ene: -5.71E-01 -3.09E-01 -1.08E-01 -1.08E-01 -3.75E-02 -2.81E-02 9.33E-03
5.40E-02
ene: 5.40E-02 1.35E-01 1.37E-01 3.02E-01 3.02E-01 4.39E-01 4.80E-01
5.58E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1225
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7096E-01 -3.0939E-01 -1.0834E-01 -1.0834E-01 -3.7450E-02 -2.8065E-02
9.3251E-03 5.3961E-02 5.3961E-02 1.3471E-01 1.3673E-01 3.0177E-01
3.0177E-01 4.3929E-01 4.8035E-01 5.5782E-01
Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band
residuals:
res: 5.80E-24 1.36E-24 1.24E-23 8.02E-24 1.20E-23 2.48E-23 6.28E-24
8.24E-24
res: 3.79E-24 1.07E-23 2.41E-24 3.24E-23 2.54E-24 3.28E-23 1.49E-22
3.05E-18
ene: -5.71E-01 -3.07E-01 -1.25E-01 -1.20E-01 -1.02E-02 3.85E-03 2.28E-02
3.31E-02
ene: 4.26E-02 1.37E-01 1.59E-01 2.64E-01 2.86E-01 4.77E-01 4.90E-01
5.42E-01
vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1232
eigenvalues (hartree) for 16 bands
after 2 non-SCF iterations with 4 CG line minimizations
-5.7085E-01 -3.0690E-01 -1.2526E-01 -1.1992E-01 -1.0246E-02 3.8501E-03
2.2831E-02 3.3084E-02 4.2607E-02 1.3668E-01 1.5885E-01 2.6364E-01
2.8643E-01 4.7664E-01 4.9043E-01 5.4212E-01
Total charge density [el/Bohr^3]
, Maximum= 6.4145E-01 at reduced coord. 0.9167 0.9583 0.9583
, Minimum= 1.7640E-03 at reduced coord. 0.5000 0.5000 0.5000
ETOT 22 -56.688414016245 1.066E-13 5.371E-07 6.739E-20 0.000E+00
0.000E+00
scprqt: <Vxc>= -3.6382492E-01 hartree
At SCF step 22 vres2 = 6.74E-20 < tolvrs= 1.00E-18 =>converged.
forstrnps : usepaw= 0
strhar : before mpi_comm, harstr= 9.843234101715849E-002
9.843234101715839E-002 9.843234101715831E-002 -8.046812998915853E-020
-5.251604272976662E-019 5.498599080396016E-017
strhar : after mpi_comm, harstr= 9.843234101715849E-002
9.843234101715839E-002 9.843234101715831E-002 -8.046812998915853E-020
-5.251604272976662E-019 5.498599080396016E-017
strhar : ehart,ucvol= 13.4081259363234 285.291531250000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.91330421E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.91330421E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.91330421E-02 sigma(2 1)= 0.00000000E+00
ioarr: writing density data
ioarr: file name is GaPo_DS11_DEN
ioarr: data written to disk file GaPo_DS11_DEN
================================================================================
----iterations are completed or convergence reached----
outwf : write wavefunction to file GaPo_DS11_WFK
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.91330421E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.91330421E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.91330421E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.5712E+02
GPa]
- sigma(1 1)= 8.57123548E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.57123548E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 8.57123548E+02 sigma(2 1)= 0.00000000E+00
gstate : exiting
================================================================================
== DATASET 12
==================================================================
dtsetcopy : copying area algalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area istwfk the actual size ( 64) of the index (
1) differs from its standard size ( 36)
dtsetcopy : copying area kberry the actual size ( 20) of the index (
2) differs from its standard size ( 1)
dtsetcopy : copying area nband the actual size ( 64) of the index (
1) differs from its standard size ( 1)
dtsetcopy : copying area kpt the actual size ( 64) of the index (
2) differs from its standard size ( 36)
dtsetcopy : copying area kptns the actual size ( 64) of the index (
2) differs from its standard size ( 36)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
2) differs from its standard size ( 0)
dtsetcopy : copying area occ_orig the actual size ( 1024) of the index (
1) differs from its standard size ( 576)
dtsetcopy : copying area shiftk the actual size ( 8) of the index (
2) differs from its standard size ( 1)
dtsetcopy : copying area wtk the actual size ( 64) of the index (
1) differs from its standard size ( 36)
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
mkfilename : getden/=0, take file _DEN from output of DATASET 11.
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
Unit cell volume ucvol= 2.8529153E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.28163
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 13.014565 Hartrees makes boxcut=2
================================================================================
- hdr_check: checking restart file header for consistency -
current calculation restart file
------------------- ------------
calculation expects a wf_planewave | input file contains a wf_planewave
. ABINIT code version 5.7.3 | ABINIT code version 5.7.3
. date 20090916 bantot 576 natom 2 | date 20090916 bantot 128 natom
2
nkpt 36 nsym 24 ngfft 24, 24, 24 | nkpt 8 nsym 24 ngfft 24, 24,
24
ntypat 2 ecut_eff 10.0000000 | ntypat 2 ecut_eff 10.0000000
usepaw 0 | usepaw 0
usewvl 0 | usewvl 0
rprimd: | rprimd:
0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000
5.2250000
5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000
5.2250000
5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000
0.0000000
hdr_check: WARNING -
input nkpt= 36 not equal disk file nkpt= 8
symafm: | symafm:
1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1
1
1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1
1
symrel: | symrel:
1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0
0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1
0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0
0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0
-1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0
1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1
0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0
-1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0
1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1
0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1
0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0
1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0
-1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0
1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0
-1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1
-1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0
0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1
0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1
1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1
0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1
0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0
-1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1
typat: | typat:
1 2 | 1 2
so_psp : | so_psp :
1 1 | 1 1
tnons: | tnons:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
znucl: | znucl:
31.00 15.00 | 31.00 15.00
pseudopotential atom type 1: | pseudopotential atom type 1:
pspso 0 pspxc 11 | pspso 0 pspxc 11
pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion
13.0
pseudopotential atom type 2: | pseudopotential atom type 2:
pspso 0 pspxc 11 | pspso 0 pspxc 11
pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion
5.0
xred: | xred:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000
0.2500000
hdr_check: WARNING -
Restart of self-consistent calculation need translated wavefunctions.
Indeed, critical differences between current calculation and
restart file have been detected in:
* the number, position, or weight of k-points
* the format of wavefunctions (istwfk)
================================================================================
wfsinp: inside loop, init ikpt0,isppol0= 1 1
initwf : disk file gives npw= 206 nband= 16 for k pt number= 1
initwf : 16 bands have been initialized from disk
wfsinp: inside loop, init ikpt0,isppol0= 2 1
initwf : disk file gives npw= 429 nband= 16 for k pt number= 2
initwf : 16 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 4 1
wfsinp: transfer to ikpt_trial,isppol_trial= 11 1
wfsinp: transfer to ikpt_trial,isppol_trial= 16 1
wfsinp: inside loop, init ikpt0,isppol0= 3 1
initwf : disk file gives npw= 217 nband= 16 for k pt number= 3
initwf : 16 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 8 1
wfsinp: transfer to ikpt_trial,isppol_trial= 27 1
wfsinp: transfer to ikpt_trial,isppol_trial= 36 1
wfsinp: inside loop, init ikpt0,isppol0= 4 1
initwf : disk file gives npw= 431 nband= 16 for k pt number= 4
initwf : 16 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 12 1
wfsinp: transfer to ikpt_trial,isppol_trial= 15 1
wfsinp: inside loop, init ikpt0,isppol0= 5 1
initwf : disk file gives npw= 431 nband= 16 for k pt number= 5
initwf : 16 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 9 1
wfsinp: transfer to ikpt_trial,isppol_trial= 13 1
wfsinp: transfer to ikpt_trial,isppol_trial= 18 1
wfsinp: transfer to ikpt_trial,isppol_trial= 19 1
wfsinp: transfer to ikpt_trial,isppol_trial= 21 1
wfsinp: transfer to ikpt_trial,isppol_trial= 24 1
wfsinp: transfer to ikpt_trial,isppol_trial= 26 1
wfsinp: transfer to ikpt_trial,isppol_trial= 28 1
wfsinp: transfer to ikpt_trial,isppol_trial= 30 1
wfsinp: transfer to ikpt_trial,isppol_trial= 32 1
wfsinp: transfer to ikpt_trial,isppol_trial= 35 1
wfsinp: inside loop, init ikpt0,isppol0= 6 1
initwf : disk file gives npw= 423 nband= 16 for k pt number= 6
initwf : 16 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 14 1
wfsinp: transfer to ikpt_trial,isppol_trial= 17 1
wfsinp: transfer to ikpt_trial,isppol_trial= 20 1
wfsinp: transfer to ikpt_trial,isppol_trial= 23 1
wfsinp: transfer to ikpt_trial,isppol_trial= 31 1
wfsinp: inside loop, init ikpt0,isppol0= 7 1
initwf : disk file gives npw= 222 nband= 16 for k pt number= 7
initwf : 16 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 29 1
wfsinp: transfer to ikpt_trial,isppol_trial= 34 1
wfsinp: inside loop, init ikpt0,isppol0= 8 1
initwf : disk file gives npw= 444 nband= 16 for k pt number= 8
initwf : 16 bands have been initialized from disk
wfsinp: transfer to ikpt_trial,isppol_trial= 25 1
wfsinp: transfer to ikpt_trial,isppol_trial= 33 1
- newkpt: read input wf with ikpt,npw= 1 206, make ikpt,npw= 1 411
- newkpt: read input wf with ikpt,npw= 2 429, make ikpt,npw= 2 429
- newkpt: read input wf with ikpt,npw= 3 217, make ikpt,npw= 3 434
- newkpt: read input wf with ikpt,npw= 2 429, make ikpt,npw= 4 429
- newkpt: read input wf with ikpt,npw= 4 431, make ikpt,npw= 5 431
- newkpt: read input wf with ikpt,npw= 5 431, make ikpt,npw= 6 431
- newkpt: read input wf with ikpt,npw= 6 423, make ikpt,npw= 7 423
- newkpt: read input wf with ikpt,npw= 3 217, make ikpt,npw= 8 434
- newkpt: read input wf with ikpt,npw= 5 431, make ikpt,npw= 9 431
- newkpt: read input wf with ikpt,npw= 7 222, make ikpt,npw= 10 444
- newkpt: read input wf with ikpt,npw= 2 429, make ikpt,npw= 11 429
- newkpt: read input wf with ikpt,npw= 4 431, make ikpt,npw= 12 431
- newkpt: read input wf with ikpt,npw= 5 431, make ikpt,npw= 13 431
- newkpt: read input wf with ikpt,npw= 6 423, make ikpt,npw= 14 423
- newkpt: read input wf with ikpt,npw= 4 431, make ikpt,npw= 15 431
- newkpt: read input wf with ikpt,npw= 2 429, make ikpt,npw= 16 429
- newkpt: read input wf with ikpt,npw= 6 423, make ikpt,npw= 17 423
- newkpt: read input wf with ikpt,npw= 5 431, make ikpt,npw= 18 431
- newkpt: read input wf with ikpt,npw= 5 431, make ikpt,npw= 19 431
- newkpt: read input wf with ikpt,npw= 6 423, make ikpt,npw= 20 423
- newkpt: read input wf with ikpt,npw= 5 431, make ikpt,npw= 21 431
- newkpt: read input wf with ikpt,npw= 8 444, make ikpt,npw= 22 444
- newkpt: read input wf with ikpt,npw= 6 423, make ikpt,npw= 23 423
- newkpt: read input wf with ikpt,npw= 5 431, make ikpt,npw= 24 431
- newkpt: read input wf with ikpt,npw= 8 444, make ikpt,npw= 25 444
- newkpt: read input wf with ikpt,npw= 5 431, make ikpt,npw= 26 431
- newkpt: read input wf with ikpt,npw= 3 217, make ikpt,npw= 27 434
- newkpt: read input wf with ikpt,npw= 5 431, make ikpt,npw= 28 431
- newkpt: read input wf with ikpt,npw= 7 222, make ikpt,npw= 29 444
- newkpt: read input wf with ikpt,npw= 5 431, make ikpt,npw= 30 431
- newkpt: read input wf with ikpt,npw= 6 423, make ikpt,npw= 31 423
- newkpt: read input wf with ikpt,npw= 5 431, make ikpt,npw= 32 431
- newkpt: read input wf with ikpt,npw= 8 444, make ikpt,npw= 33 444
- newkpt: read input wf with ikpt,npw= 7 222, make ikpt,npw= 34 444
- newkpt: read input wf with ikpt,npw= 5 431, make ikpt,npw= 35 431
- newkpt: read input wf with ikpt,npw= 3 217, make ikpt,npw= 36 434
respfn : eigen0 array
isppol= 1, k point number 1
-6.019682E-01 -1.849765E-01 -5.211033E-02 -5.211033E-02
-5.211033E-02 5.533841E-02 5.533841E-02 5.533841E-02
7.316262E-02 7.316262E-02 2.800984E-01 2.800984E-01
2.800984E-01 3.460143E-01 5.927822E-01 5.927822E-01
isppol= 1, k point number 2
-5.914035E-01 -2.476902E-01 -7.000507E-02 -7.000507E-02
-3.525893E-02 3.761706E-02 3.761706E-02 5.781937E-02
5.781937E-02 5.799587E-02 2.436848E-01 2.568062E-01
2.568062E-01 4.176599E-01 5.321356E-01 5.365326E-01
isppol= 1, k point number 3
-5.792278E-01 -2.927841E-01 -8.175770E-02 -8.175770E-02
-4.987140E-02 3.828968E-02 3.828968E-02 5.467799E-02
5.816777E-02 5.816777E-02 2.608613E-01 2.608613E-01
2.784632E-01 4.144783E-01 5.173318E-01 5.405386E-01
isppol= 1, k point number 4
-5.914035E-01 -2.476902E-01 -7.000507E-02 -7.000507E-02
-3.525893E-02 3.761706E-02 3.761706E-02 5.781937E-02
5.781937E-02 5.799587E-02 2.436848E-01 2.568062E-01
2.568062E-01 4.176599E-01 5.321356E-01 5.365326E-01
isppol= 1, k point number 5
-5.877429E-01 -2.598898E-01 -8.866000E-02 -8.866000E-02
-1.986287E-02 2.655748E-02 5.707096E-02 5.707096E-02
6.307922E-02 6.870532E-02 1.966251E-01 2.691472E-01
2.691472E-01 4.434168E-01 4.696685E-01 5.689889E-01
isppol= 1, k point number 6
-5.752323E-01 -2.975356E-01 -1.201349E-01 -9.593979E-02
-1.096713E-02 3.721436E-02 5.335651E-02 6.353197E-02
6.380666E-02 1.081482E-01 1.965717E-01 2.789985E-01
2.852385E-01 4.674567E-01 4.868290E-01 5.433840E-01
isppol= 1, k point number 7
-5.794722E-01 -2.856615E-01 -1.209155E-01 -7.974777E-02
5.923985E-03 5.503075E-02 6.663483E-02 7.202291E-02
7.909013E-02 8.927414E-02 2.274076E-01 2.664046E-01
2.811299E-01 4.727326E-01 5.063299E-01 5.250007E-01
isppol= 1, k point number 8
-5.792278E-01 -2.927841E-01 -8.175770E-02 -8.175770E-02
-4.987140E-02 3.828968E-02 3.828968E-02 5.467799E-02
5.816777E-02 5.816777E-02 2.608613E-01 2.608613E-01
2.784632E-01 4.144783E-01 5.173318E-01 5.405386E-01
isppol= 1, k point number 9
-5.752323E-01 -2.975356E-01 -1.201349E-01 -9.593979E-02
-1.096713E-02 3.721436E-02 5.335651E-02 6.353197E-02
6.380666E-02 1.081482E-01 1.965717E-01 2.789985E-01
2.852385E-01 4.674567E-01 4.868290E-01 5.433840E-01
isppol= 1, k point number 10
-5.709591E-01 -3.093888E-01 -1.083372E-01 -1.083372E-01
-3.745044E-02 -2.806455E-02 9.325123E-03 5.396069E-02
5.396069E-02 1.347115E-01 1.367316E-01 3.017710E-01
3.017710E-01 4.392867E-01 4.803505E-01 5.578198E-01
isppol= 1, k point number 11
-5.914035E-01 -2.476902E-01 -7.000507E-02 -7.000507E-02
-3.525893E-02 3.761706E-02 3.761706E-02 5.781937E-02
5.781937E-02 5.799587E-02 2.436848E-01 2.568062E-01
2.568062E-01 4.176599E-01 5.321356E-01 5.365326E-01
isppol= 1, k point number 12
-5.877429E-01 -2.598898E-01 -8.866000E-02 -8.866000E-02
-1.986287E-02 2.655748E-02 5.707096E-02 5.707096E-02
6.307922E-02 6.870532E-02 1.966251E-01 2.691472E-01
2.691472E-01 4.434168E-01 4.696685E-01 5.689889E-01
isppol= 1, k point number 13
-5.752323E-01 -2.975356E-01 -1.201349E-01 -9.593979E-02
-1.096713E-02 3.721436E-02 5.335651E-02 6.353197E-02
6.380666E-02 1.081482E-01 1.965717E-01 2.789985E-01
2.852385E-01 4.674567E-01 4.868290E-01 5.433840E-01
isppol= 1, k point number 14
-5.794722E-01 -2.856615E-01 -1.209155E-01 -7.974777E-02
5.923985E-03 5.503075E-02 6.663483E-02 7.202291E-02
7.909013E-02 8.927414E-02 2.274076E-01 2.664046E-01
2.811299E-01 4.727326E-01 5.063299E-01 5.250007E-01
isppol= 1, k point number 15
-5.877429E-01 -2.598898E-01 -8.866000E-02 -8.866000E-02
-1.986287E-02 2.655748E-02 5.707096E-02 5.707096E-02
6.307922E-02 6.870532E-02 1.966251E-01 2.691472E-01
2.691472E-01 4.434168E-01 4.696685E-01 5.689889E-01
isppol= 1, k point number 16
-5.914035E-01 -2.476902E-01 -7.000507E-02 -7.000507E-02
-3.525893E-02 3.761706E-02 3.761706E-02 5.781937E-02
5.781937E-02 5.799587E-02 2.436848E-01 2.568062E-01
2.568062E-01 4.176599E-01 5.321356E-01 5.365326E-01
isppol= 1, k point number 17
-5.794722E-01 -2.856615E-01 -1.209155E-01 -7.974777E-02
5.923985E-03 5.503075E-02 6.663483E-02 7.202291E-02
7.909013E-02 8.927414E-02 2.274076E-01 2.664046E-01
2.811299E-01 4.727326E-01 5.063299E-01 5.250007E-01
isppol= 1, k point number 18
-5.752323E-01 -2.975356E-01 -1.201349E-01 -9.593979E-02
-1.096713E-02 3.721436E-02 5.335651E-02 6.353197E-02
6.380666E-02 1.081482E-01 1.965717E-01 2.789985E-01
2.852385E-01 4.674567E-01 4.868290E-01 5.433840E-01
isppol= 1, k point number 19
-5.752323E-01 -2.975356E-01 -1.201349E-01 -9.593979E-02
-1.096713E-02 3.721436E-02 5.335651E-02 6.353197E-02
6.380666E-02 1.081482E-01 1.965717E-01 2.789985E-01
2.852385E-01 4.674567E-01 4.868290E-01 5.433840E-01
isppol= 1, k point number 20
-5.794722E-01 -2.856615E-01 -1.209155E-01 -7.974777E-02
5.923985E-03 5.503075E-02 6.663483E-02 7.202291E-02
7.909013E-02 8.927414E-02 2.274076E-01 2.664046E-01
2.811299E-01 4.727326E-01 5.063299E-01 5.250007E-01
isppol= 1, k point number 21
-5.752323E-01 -2.975356E-01 -1.201349E-01 -9.593979E-02
-1.096713E-02 3.721436E-02 5.335651E-02 6.353197E-02
6.380666E-02 1.081482E-01 1.965717E-01 2.789985E-01
2.852385E-01 4.674567E-01 4.868290E-01 5.433840E-01
isppol= 1, k point number 22
-5.708498E-01 -3.069007E-01 -1.252631E-01 -1.199222E-01
-1.024624E-02 3.850124E-03 2.283066E-02 3.308354E-02
4.260690E-02 1.366815E-01 1.588491E-01 2.636417E-01
2.864312E-01 4.766415E-01 4.904346E-01 5.421207E-01
isppol= 1, k point number 23
-5.794722E-01 -2.856615E-01 -1.209155E-01 -7.974777E-02
5.923985E-03 5.503075E-02 6.663483E-02 7.202291E-02
7.909013E-02 8.927414E-02 2.274076E-01 2.664046E-01
2.811299E-01 4.727326E-01 5.063299E-01 5.250007E-01
isppol= 1, k point number 24
-5.752323E-01 -2.975356E-01 -1.201349E-01 -9.593979E-02
-1.096713E-02 3.721436E-02 5.335651E-02 6.353197E-02
6.380666E-02 1.081482E-01 1.965717E-01 2.789985E-01
2.852385E-01 4.674567E-01 4.868290E-01 5.433840E-01
isppol= 1, k point number 25
-5.708498E-01 -3.069007E-01 -1.252631E-01 -1.199222E-01
-1.024624E-02 3.850124E-03 2.283066E-02 3.308354E-02
4.260690E-02 1.366815E-01 1.588491E-01 2.636417E-01
2.864312E-01 4.766415E-01 4.904346E-01 5.421207E-01
isppol= 1, k point number 26
-5.752323E-01 -2.975356E-01 -1.201349E-01 -9.593979E-02
-1.096713E-02 3.721436E-02 5.335651E-02 6.353197E-02
6.380666E-02 1.081482E-01 1.965717E-01 2.789985E-01
2.852385E-01 4.674567E-01 4.868290E-01 5.433840E-01
isppol= 1, k point number 27
-5.792278E-01 -2.927841E-01 -8.175770E-02 -8.175770E-02
-4.987140E-02 3.828968E-02 3.828968E-02 5.467799E-02
5.816777E-02 5.816777E-02 2.608613E-01 2.608613E-01
2.784632E-01 4.144783E-01 5.173318E-01 5.405386E-01
isppol= 1, k point number 28
-5.752323E-01 -2.975356E-01 -1.201349E-01 -9.593979E-02
-1.096713E-02 3.721436E-02 5.335651E-02 6.353197E-02
6.380666E-02 1.081482E-01 1.965717E-01 2.789985E-01
2.852385E-01 4.674567E-01 4.868290E-01 5.433840E-01
isppol= 1, k point number 29
-5.709591E-01 -3.093888E-01 -1.083372E-01 -1.083372E-01
-3.745044E-02 -2.806455E-02 9.325123E-03 5.396069E-02
5.396069E-02 1.347115E-01 1.367316E-01 3.017710E-01
3.017710E-01 4.392867E-01 4.803505E-01 5.578198E-01
isppol= 1, k point number 30
-5.752323E-01 -2.975356E-01 -1.201349E-01 -9.593979E-02
-1.096713E-02 3.721436E-02 5.335651E-02 6.353197E-02
6.380666E-02 1.081482E-01 1.965717E-01 2.789985E-01
2.852385E-01 4.674567E-01 4.868290E-01 5.433840E-01
isppol= 1, k point number 31
-5.794722E-01 -2.856615E-01 -1.209155E-01 -7.974777E-02
5.923985E-03 5.503075E-02 6.663483E-02 7.202291E-02
7.909013E-02 8.927414E-02 2.274076E-01 2.664046E-01
2.811299E-01 4.727326E-01 5.063299E-01 5.250007E-01
isppol= 1, k point number 32
-5.752323E-01 -2.975356E-01 -1.201349E-01 -9.593979E-02
-1.096713E-02 3.721436E-02 5.335651E-02 6.353197E-02
6.380666E-02 1.081482E-01 1.965717E-01 2.789985E-01
2.852385E-01 4.674567E-01 4.868290E-01 5.433840E-01
isppol= 1, k point number 33
-5.708498E-01 -3.069007E-01 -1.252631E-01 -1.199222E-01
-1.024624E-02 3.850124E-03 2.283066E-02 3.308354E-02
4.260690E-02 1.366815E-01 1.588491E-01 2.636417E-01
2.864312E-01 4.766415E-01 4.904346E-01 5.421207E-01
isppol= 1, k point number 34
-5.709591E-01 -3.093888E-01 -1.083372E-01 -1.083372E-01
-3.745044E-02 -2.806455E-02 9.325123E-03 5.396069E-02
5.396069E-02 1.347115E-01 1.367316E-01 3.017710E-01
3.017710E-01 4.392867E-01 4.803505E-01 5.578198E-01
isppol= 1, k point number 35
-5.752323E-01 -2.975356E-01 -1.201349E-01 -9.593979E-02
-1.096713E-02 3.721436E-02 5.335651E-02 6.353197E-02
6.380666E-02 1.081482E-01 1.965717E-01 2.789985E-01
2.852385E-01 4.674567E-01 4.868290E-01 5.433840E-01
isppol= 1, k point number 36
-5.792278E-01 -2.927841E-01 -8.175770E-02 -8.175770E-02
-4.987140E-02 3.828968E-02 3.828968E-02 5.467799E-02
5.816777E-02 5.816777E-02 2.608613E-01 2.608613E-01
2.784632E-01 4.144783E-01 5.173318E-01 5.405386E-01
symatm: atom number 1 is reached starting at atom
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
symatm: atom number 2 is reached starting at atom
2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.28163
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 13.014565 Hartrees makes boxcut=2
ioarr: reading density data
ioarr: file name is GaPo_DS11_DEN
================================================================================
- hdr_check: checking restart file header for consistency -
current calculation restart file
------------------- ------------
calculation expects a density | input file contains a density
. ABINIT code version 5.7.3 | ABINIT code version 5.7.3
. date 20090916 bantot 576 natom 2 | date 20090916 bantot 128 natom
2
nkpt 36 nsym 24 ngfft 24, 24, 24 | nkpt 8 nsym 24 ngfft 24, 24,
24
ntypat 2 ecut_eff 10.0000000 | ntypat 2 ecut_eff 10.0000000
usepaw 0 | usepaw 0
usewvl 0 | usewvl 0
rprimd: | rprimd:
0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000
5.2250000
5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000
5.2250000
5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000
0.0000000
symafm: | symafm:
1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1
1
1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1
1
symrel: | symrel:
1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1
0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0
0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1
0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0
0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0
-1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0
1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1
0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0
-1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0
1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1
0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1
0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0
1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0
-1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0
1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0
-1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1
-1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0
0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1
0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1
1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1
0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1
0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0
-1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1
typat: | typat:
1 2 | 1 2
so_psp : | so_psp :
1 1 | 1 1
tnons: | tnons:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
znucl: | znucl:
31.00 15.00 | 31.00 15.00
pseudopotential atom type 1: | pseudopotential atom type 1:
pspso 0 pspxc 11 | pspso 0 pspxc 11
pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion
13.0
pseudopotential atom type 2: | pseudopotential atom type 2:
pspso 0 pspxc 11 | pspso 0 pspxc 11
pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion
5.0
xred: | xred:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000
0.2500000
hdr_check: Density/Potential file is OK for restart of calculation
================================================================================
ioarr: data read from disk file GaPo_DS11_DEN
==> initialize data related to q vector <==
respfn : the norm of the phonon wavelength (as input) was small (<1.d-7).
q has been set exactly to (0 0 0)
symq3 : found symmetry 1 preserves q
symq3 : found symmetry 1 + TimeReversal preserves q
symq3 : found symmetry 2 preserves q
symq3 : found symmetry 2 + TimeReversal preserves q
symq3 : found symmetry 3 preserves q
symq3 : found symmetry 3 + TimeReversal preserves q
symq3 : found symmetry 4 preserves q
symq3 : found symmetry 4 + TimeReversal preserves q
symq3 : found symmetry 5 preserves q
symq3 : found symmetry 5 + TimeReversal preserves q
symq3 : found symmetry 6 preserves q
symq3 : found symmetry 6 + TimeReversal preserves q
symq3 : found symmetry 7 preserves q
symq3 : found symmetry 7 + TimeReversal preserves q
symq3 : found symmetry 8 preserves q
symq3 : found symmetry 8 + TimeReversal preserves q
symq3 : found symmetry 9 preserves q
symq3 : found symmetry 9 + TimeReversal preserves q
symq3 : found symmetry 10 preserves q
symq3 : found symmetry 10 + TimeReversal preserves q
symq3 : found symmetry 11 preserves q
symq3 : found symmetry 11 + TimeReversal preserves q
symq3 : found symmetry 12 preserves q
symq3 : found symmetry 12 + TimeReversal preserves q
symq3 : found symmetry 13 preserves q
symq3 : found symmetry 13 + TimeReversal preserves q
symq3 : found symmetry 14 preserves q
symq3 : found symmetry 14 + TimeReversal preserves q
symq3 : found symmetry 15 preserves q
symq3 : found symmetry 15 + TimeReversal preserves q
symq3 : found symmetry 16 preserves q
symq3 : found symmetry 16 + TimeReversal preserves q
symq3 : found symmetry 17 preserves q
symq3 : found symmetry 17 + TimeReversal preserves q
symq3 : found symmetry 18 preserves q
symq3 : found symmetry 18 + TimeReversal preserves q
symq3 : found symmetry 19 preserves q
symq3 : found symmetry 19 + TimeReversal preserves q
symq3 : found symmetry 20 preserves q
symq3 : found symmetry 20 + TimeReversal preserves q
symq3 : found symmetry 21 preserves q
symq3 : found symmetry 21 + TimeReversal preserves q
symq3 : found symmetry 22 preserves q
symq3 : found symmetry 22 + TimeReversal preserves q
symq3 : found symmetry 23 preserves q
symq3 : found symmetry 23 + TimeReversal preserves q
symq3 : found symmetry 24 preserves q
symq3 : found symmetry 24 + TimeReversal preserves q
symq3 : able to use time-reversal symmetry.
(except for gamma, not yet able to use time-reversal symmetry)
================================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 0.0000000 5.2250000 5.2250000 G(1)= -0.0956938 0.0956938
0.0956938
R(2)= 5.2250000 0.0000000 5.2250000 G(2)= 0.0956938 -0.0956938
0.0956938
R(3)= 5.2250000 5.2250000 0.0000000 G(3)= 0.0956938 0.0956938
-0.0956938
Unit cell volume ucvol= 2.8529153E+02 bohr^3
Unit cell volume ucvol= 2.8529153E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
loper3 : exiting
================================================================================
---- first-order wavefunction calculations are completed ----
Total localisation tensor (bohr^2) in cartesian coordinates
WARNING : still subject to testing - especially symmetries.
WARNING : Localization tensor in reciprocal space incomplete,
transformation to cartesian coordinates may be wrong.
respfn : d/dk was computed, but no 2DTE, so no DDB output.
respfn : exiting
================================================================================
== DATASET 13
==================================================================
dtsetcopy : copying area algalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area kberry the actual size ( 20) of the index (
2) differs from its standard size ( 1)
dtsetcopy : copying area nband the actual size ( 64) of the index (
1) differs from its standard size ( 1)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
1) differs from its standard size ( 0)
dtsetcopy : copying area mixalch the actual size ( 2) of the index (
2) differs from its standard size ( 0)
dtsetcopy : copying area shiftk the actual size ( 8) of the index (
2) differs from its standard size ( 1)
mkfilename : getwfk/=0, take file _WFK from output of DATASET 12.
mkfilename : getden/=0, take file _DEN from output of DATASET 11.
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
Unit cell volume ucvol= 2.8529153E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.28163
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 13.014565 Hartrees makes boxcut=2
================================================================================
- hdr_check: checking restart file header for consistency -
current calculation restart file
------------------- ------------
calculation expects a wf_planewave | input file contains a wf_planewave
. ABINIT code version 5.7.3 | ABINIT code version 8R
hdr_check: BUG -
input fform= 2 differs from disk file fform= 0.
Action : contact ABINIT group.
.Delivered 8 WARNINGs and 5 COMMENTs to log file.
leave_new : decision taken to exit ...
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
=== Build Information ===
Version : 5.7.3
Build target : i686_linux_gnu4.1
Build date : 20090813
=== Compiler Suite ===
C compiler : gnu4.1
CFLAGS : -g -O2
C++ compiler : gnu4.1
CXXFLAGS : -g -O2
Fortran compiler : gnu4.1
FCFLAGS : -g -ffree-line-length-none
FC_LDFLAGS :
=== Optimizations ===
Debug level : symbols
Optimization level : standard
Architecture : unknown_unknown
=== MPI ===
Parallel build : no
Parallel I/O : no
MPI CPPFLAGS :
=== Linear algebra ===
Library type : abinit
Use ScaLAPACK : no
=== Plug-ins ===
BigDFT : no
ETSF I/O : no
ETSF XC : no
FoX : no
NetCDF : no
Wannier90 : no
XMLF90 : no
=== Experimental features ===
Bindings : no
Error handlers : no
Exports : no
GW double-precision : no
Macroave build : yes
STOP 1
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
- Re: [abinit-forum] negative phonon frequencies at gamma point, (continued)
- Re: [abinit-forum] negative phonon frequencies at gamma point, matthieu verstraete, 09/09/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, matthieu verstraete, 09/09/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, Sanjeev Kumar Gupta, 09/09/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, ธนูสิทธิ์ บุรินทร์ประโคน, 09/10/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, Sanjeev Kumar Gupta, 09/10/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, aromero, 09/10/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, Anglade Pierre-Matthieu, 09/11/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, Sanjeev Kumar Gupta, 09/11/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, Aldo Humberto Romero, 09/11/2009
- Message not available
- Re: [abinit-forum] negative phonon frequencies at gamma point, Sanjeev Kumar Gupta, 09/16/2009
- [abinit-forum] negative phonon frequencies at gamma point, Sanjeev Kumar Gupta, 09/17/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, matthieu verstraete, 09/17/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, Sanjeev Kumar Gupta, 09/10/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, ธนูสิทธิ์ บุรินทร์ประโคน, 09/10/2009
- Re: [abinit-forum] negative phonon frequencies at gamma point, matthieu verstraete, 09/09/2009
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