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- From: ธนูสิทธิ์ บุรินทร์ประโคน <thanusit@kku.ac.th>
- To: forum@abinit.org
- Subject: [abinit-forum] Need helps on GW calculations
- Date: Fri, 2 May 2008 16:14:15 +0700 (ICT)
Dear All
I've tried to perform the GW calculations for GaP band structue using
parallelized Abinit 5.4.4(MPI version, prepared for a x86_64_linux) but
encounter a problem that the program crashed during writing out the KSS
file. The error message at the end of the log file is as follows.(Please
see the complete "log" and "output" files attached. I'd like to keep
this mail clear.)
..............................................................
-P-0000
-P-0000 k-point 9
Eigenvalues in Hartrees for ikpt= 9:
9 -0.4690 -0.4646 -0.4645 -0.4629 -0.4616 -0.3341 -0.0907 -0.0023
0.0046
0.1554 0.2057 0.3288 0.3456 0.4092 0.4942 0.5610 0.6209
0.6601
0.6900 0.7058 0.7164 0.8253 0.8639 0.9599 1.0117 1.0742
1.1571
1.1582 1.1892 1.1934 1.3033 1.3345 1.3405 1.4062 1.4376
1.5037
1.5377 1.5465 1.5719 1.5827 1.6130 1.6472 1.6823 1.7137
1.7426
1.7541 1.8023 1.8373 1.8965 1.9004 1.9265 2.0175 2.0283
2.0539
2.0606 2.1634 2.1777 2.1954 2.2432 2.2616 2.2982 2.3398
2.3649
2.3907 2.4075 2.5007 2.5362 2.5646 2.5932 2.6236 2.6375
2.6395
2.6635 2.6873 2.6988 2.7386 2.7775 2.7811 2.8197 2.8319
2.8674
rank 0 in job 3 localhost.localdomain_41152 caused collective abort
of all ranks
exit status of rank 0: killed by signal 11
..........................................................
My platform is Fedora 8.0 running on an Intel Core 2 Quad CPU with 4 Gb
of RAM. The above run was carried out with 4 processors.
I firstly carried out the usual ground state density calculation and
then used it as the input data for the KSS calculation routine. I either
ran the two calculations in-one-go or separated them into different runs
to make sure that the RAM was sufficient(maybe a bad guess) for the KSS
calculation. The ground state calculation was completed nicely. However,
in the KSS calculation, it seems from the output and log files that the
non-SCF
calculation has been completed for all k-points but the program
terminated during writing out the KSS file the Eigenvalues for ikpt =9,
as shown above.
What might be the possible causes for this?
Is it related to memory issue?
Could somebody help me on this, please?. Thank you very much.
My input files are listed below.
Kind regards,
Thanusit Burinprakhon
Input files:
# Crystalline GaP
# Preparation KSS file, including a Gamma point, for convergence test at
# Gamma
.........................................
#Input used to calculate GS density
#Dataset 1 : usual self-consistent calculation for ground state charge
#density
#kptopt1 1 # Option for the automatic generation of k points,
# taking into account the symmetry
#nshiftk1 4
#shiftk1 0.5 0.5 0.5 # These shifts will be the same for all grids
# 0.5 0.0 0.0
# 0.0 0.5 0.0
# 0.0 0.0 0.5
#ngkpt1 6 6 6 # Optimum k-grid for Etot convergence
#nband1 15
#prtden1 1 # Print the density, for use by dataset 2
#iscf1 5
#toldfe1 1.0d-8
........................................
# calculation of kss file
## Definition of k-points
kptopt 0 # Option for manually provided kpts.
nkpt 29 # Gamma point and those similar to
# kpts used in the GS calculation
kpt 0.0 0.0 0.0
-8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
istwfk 29*1
iscf -2 # Non self-consistent calculation
getden 1 # Read previously calculated density file
tolwfr 1.0d-10
nband 310
nbandkss 300 # Number of bands in KSS file
nbdbuf 10
kssform 3
#Common input parameters
ecut 100
acell 3*10.2343
rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
ntypat 2
znucl 15 31
natom 2 # There are two atoms.
typat 1 2 # 1=P 2=Ga
xred
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
nstep 100 # Maximal number of SCF cycles
diemac 12.0
nsym 0
symmorphi 0
ixc 7
prtvol 1
Attachment:
GaP_LDA_gwa_conv-1-1.out
Description: Binary data
-P-0002 leave_test : synchronization done...
-P-0003 leave_test : synchronization done...
ABINIT
Give name for formatted input file:
GaP_LDA_gwa_conv-1-1.in
Give name for formatted output file:
GaP_LDA_gwa_conv-1-1.out
Give root name for generic input files:
GaP_LDA_gwa_conv-1-1i
Give root name for generic output files:
GaP_LDA_gwa_conv-1-1o
Give root name for generic temporary files:
GaP_LDA_gwa_conv-1-1
-P-0000 leave_test : synchronization done...
.Version 5.4.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_UNKNOWN computer)
.Copyright (C) 1998-2007 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 : Thu 1 May 2008.
- input file -> GaP_LDA_gwa_conv-1-1.in
- output file -> GaP_LDA_gwa_conv-1-1.out
- root for input files -> GaP_LDA_gwa_conv-1-1i
- root for output files -> GaP_LDA_gwa_conv-1-1o
instrng : 110 lines of input have been read
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is
/home/thanusit/Abinit_x64/psp/15-P.LDA.fhi
read the values zionpsp= 5.0 , pspcod= 6 , lmax= 3
iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is
/home/thanusit/Abinit_x64/psp/31-Ga-3d.LDA.fhi
read the values zionpsp= 13.0 , pspcod= 6 , lmax= 3
iofn2 : deduce mpsang = 4, n1xccc = 0.
-P-0000 leave_test : synchronization done...
invars1m : enter jdtset= 0
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 2-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
symspgr : the symmetry operation no. 6 is a -4 axis
symplanes : the symmetry operation no. 7 is a mirror plane
symspgr : the symmetry operation no. 8 is a -4 axis
symaxes : the symmetry operation no. 9 is a 3-axis
symaxes : the symmetry operation no. 10 is a 3-axis
symaxes : the symmetry operation no. 11 is a 3-axis
symaxes : the symmetry operation no. 12 is a 3-axis
symplanes : the symmetry operation no. 13 is a mirror plane
symspgr : the symmetry operation no. 14 is a -4 axis
symspgr : the symmetry operation no. 15 is a -4 axis
symplanes : the symmetry operation no. 16 is a mirror plane
symaxes : the symmetry operation no. 17 is a 3-axis
symaxes : the symmetry operation no. 18 is a 3-axis
symaxes : the symmetry operation no. 19 is a 3-axis
symaxes : the symmetry operation no. 20 is a 3-axis
symplanes : the symmetry operation no. 21 is a mirror plane
symplanes : the symmetry operation no. 22 is a mirror plane
symspgr : the symmetry operation no. 23 is a -4 axis
symspgr : the symmetry operation no. 24 is a -4 axis
symspgr : the symmetry operation no. 25 is a pure translation
symaxes : the symmetry operation no. 26 is a 2_1-axis
symaxes : the symmetry operation no. 27 is a 2_1-axis
symaxes : the symmetry operation no. 28 is a 2-axis
symplanes : the symmetry operation no. 29 is a g plane
symspgr : the symmetry operation no. 30 is a -4 axis
symplanes : the symmetry operation no. 31 is a g plane
symspgr : the symmetry operation no. 32 is a -4 axis
symaxes : the symmetry operation no. 33 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 34 is a 3-axis
symaxes : the symmetry operation no. 35 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 36 is a 3-axis
symplanes : the symmetry operation no. 37 is a g plane
symspgr : the symmetry operation no. 38 is a -4 axis
symspgr : the symmetry operation no. 39 is a -4 axis
symplanes : the symmetry operation no. 40 is a mirror plane
symaxes : the symmetry operation no. 41 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 42 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 43 is a 3-axis
symaxes : the symmetry operation no. 44 is a 3-axis
symplanes : the symmetry operation no. 45 is a g plane
symplanes : the symmetry operation no. 46 is a g plane
symspgr : the symmetry operation no. 47 is a -4 axis
symspgr : the symmetry operation no. 48 is a -4 axis
symspgr : the symmetry operation no. 49 is a pure translation
symaxes : the symmetry operation no. 50 is a 2-axis
symaxes : the symmetry operation no. 51 is a 2_1-axis
symaxes : the symmetry operation no. 52 is a 2_1-axis
symplanes : the symmetry operation no. 53 is a g plane
symspgr : the symmetry operation no. 54 is a -4 axis
symplanes : the symmetry operation no. 55 is a g plane
symspgr : the symmetry operation no. 56 is a -4 axis
symaxes : the symmetry operation no. 57 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 58 is a 3-axis
symaxes : the symmetry operation no. 59 is a 3-axis
symaxes : the symmetry operation no. 60 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 61 is a g plane
symspgr : the symmetry operation no. 62 is a -4 axis
symspgr : the symmetry operation no. 63 is a -4 axis
symplanes : the symmetry operation no. 64 is a g plane
symaxes : the symmetry operation no. 65 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 66 is a 3-axis
symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 68 is a 3-axis
symplanes : the symmetry operation no. 69 is a g plane
symplanes : the symmetry operation no. 70 is a mirror plane
symspgr : the symmetry operation no. 71 is a -4 axis
symspgr : the symmetry operation no. 72 is a -4 axis
symspgr : the symmetry operation no. 73 is a pure translation
symaxes : the symmetry operation no. 74 is a 2_1-axis
symaxes : the symmetry operation no. 75 is a 2-axis
symaxes : the symmetry operation no. 76 is a 2_1-axis
symplanes : the symmetry operation no. 77 is a g plane
symspgr : the symmetry operation no. 78 is a -4 axis
symplanes : the symmetry operation no. 79 is a mirror plane
symspgr : the symmetry operation no. 80 is a -4 axis
symaxes : the symmetry operation no. 81 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 82 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 83 is a 3-axis
symaxes : the symmetry operation no. 84 is a 3-axis
symplanes : the symmetry operation no. 85 is a g plane
symspgr : the symmetry operation no. 86 is a -4 axis
symspgr : the symmetry operation no. 87 is a -4 axis
symplanes : the symmetry operation no. 88 is a g plane
symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis
symaxes : the symmetry operation no. 90 is a 3-axis
symaxes : the symmetry operation no. 91 is a 3-axis
symaxes : the symmetry operation no. 92 is a 3, 3_1 or 3_2 axis
symplanes : the symmetry operation no. 93 is a g plane
symplanes : the symmetry operation no. 94 is a g plane
symspgr : the symmetry operation no. 95 is a -4 axis
symspgr : the symmetry operation no. 96 is a -4 axis
symspgr : spgroup= 216 F-4 3 m (=Td^2)
inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1
1 1
distrb2: enter
mpi_enreg%parareel= 0
mpi_enreg%paralbd= 0
mpi_enreg%paral_compil_respfn= 0
distrb2: WARNING -
nkpt*nsppol is not a multiple of nproc
The k-point parallelisation is not efficient.
distrb2: exit
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 8 and mkmem = 29, ground state wf handled in
core.
Resetting mkmem to nkpt_me to save memory space.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 8 and mkqmem = 29, ground state wf handled in
core.
Resetting mkqmem to nkpt_me to save memory space.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 8 and mk1mem = 29, ground state wf handled in
core.
Resetting mk1mem to nkpt_me to save memory space.
Symmetries : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
For input ecut= 1.000000E+02 best grid ngfft= 72 72 72
max ecut= 1.221205E+02
getng: value of mgfft= 72 and nfft= 373248
getng: values of ngfft(4),ngfft(5),ngfft(6) 73 73 72
getmpw: optimal value of mpw= 12820
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 of the present run
intxc = 0 ionmov = 0 iscf = -2 xclevel =
1
lmnmax = 4 lnmax = 4 mband = 310 mffmem =
1
P mgfft = 72 mkmem = 8 mpssoang= 4 mpw =
12820
mqgrid = 3001 natom = 2 nfft = 373248 nkpt =
29
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 550.241 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1758.605 Mbytes ; DEN or POT disk file : 2.850 Mbytes.
================================================================================
Biggest array : cg(disk), with 485.1338 MBytes.
-P-0000 leave_test : synchronization done...
memana : allocated an array of 485.134 Mbytes, for testing purposes.
memana : allocated 550.241 Mbytes, for testing purposes.
The job will continue.
-outvars: echo values of preprocessed input variables --------
acell 1.0234300000E+01 1.0234300000E+01 1.0234300000E+01 Bohr
amu 3.09737620E+01 6.97230000E+01
diemac 1.20000000E+01
ecut 1.00000000E+02 Hartree
getden 1
iscf -2
istwfk 1 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
ixc 7
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
-8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kssform 3
P mkmem 8
natom 2
nband 310
nbdbuf 10
ngfft 72 72 72
nkpt 29
nstep 100
nsym 24
ntypat 2
prtvol 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 216
symmorphi 0
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
tolwfr 1.00000000E-10
typat 1 2
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3539395821E+00 1.3539395821E+00 1.3539395821E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5585750000E+00 2.5585750000E+00 2.5585750000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 15.00000 31.00000
================================================================================
-P-0000 leave_test : synchronization done...
chkinp: machine precision is 2.2204460492503131E-16
chkinp: Checking input parameters for consistency.
-P-0000
-P-0000
================================================================================
-P-0000 == DATASET 1
==================================================================
-P-0000
dtsetcopy : copying area algalch the actual size (####) of the index
(####) differs from its standard size (####)
dtsetcopy : copying area kberry the actual size (####) of the index
(####) differs from its standard size (####)
dtsetcopy : copying area nband the actual size (####) of the index
(####) differs from its standard size (####)
dtsetcopy : allocated densty= T
dtsetcopy : copying area mixalch the actual size (####) of the index
(####) differs from its standard size (####)
dtsetcopy : copying area mixalch the actual size (####) of the index
(####) differs from its standard size (####)
dtsetcopy : copying area shiftk the actual size (####) of the index
(####) differs from its standard size (####)
getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
distrb2: enter
mpi_enreg%parareel= 0
mpi_enreg%paralbd= 0
mpi_enreg%paral_compil_respfn= 0
distrb2: WARNING -
nkpt*nsppol is not a multiple of nproc
The k-point parallelisation is not efficient.
distrb2: exit
Unit cell volume ucvol= 2.6798744E+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= 72 72 72
ecut(hartree)= 100.000 => boxcut(ratio)= 2.21016
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= 122.120468 Hartrees makes boxcut=2
-P-0000 leave_test : synchronization done...
kpgio: loop on k-points done in parallel
- pspatm: opening atomic psp file
/home/thanusit/Abinit_x64/psp/15-P.LDA.fhi
phosphorus, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang
(1992), l= 2 local
15.00000 5.00000 21003 znucl, zion, pspdat
6 7 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= 0.61944233
--- l ekb(1:nproj) -->
0 4.240950
1 2.313694
3 -1.435698
pspatm: atomic psp has been read and splines computed
- pspatm: opening atomic psp file
/home/thanusit/Abinit_x64/psp/31-Ga-3d.LDA.fhi
gallium, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang
(1992), l= 0 local
31.00000 13.00000 11001 znucl, zion, pspdat
6 7 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= 53.07278643
--- l ekb(1:nproj) -->
1 2.478044
2 -11.058420
3 -1.913945
pspatm: atomic psp has been read and splines computed
9.66460118E+02 ecore*ucvol(ha*bohr**3)
-P-0000 wfconv: 310 bands initialized randomly with npw= 12675, for ikpt=
1
-P-0000 wfconv: 310 bands initialized randomly with npw= 12819, for ikpt=
2
-P-0000 wfconv: 310 bands initialized randomly with npw= 12802, for ikpt=
3
-P-0000 wfconv: 310 bands initialized randomly with npw= 12806, for ikpt=
4
-P-0000 wfconv: 310 bands initialized randomly with npw= 12803, for ikpt=
5
-P-0000 wfconv: 310 bands initialized randomly with npw= 12816, for ikpt=
6
-P-0000 wfconv: 310 bands initialized randomly with npw= 12797, for ikpt=
7
-P-0000 wfconv: 310 bands initialized randomly with npw= 12805, for ikpt=
8
-P-0000 leave_test : synchronization done...
newkpt: loop on k-points done in parallel
pareigocc : MPI_ALLREDUCE
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
ioarr: reading density data
ioarr: file name is GaP_LDA_gwa_conv-1-1i_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 5.4.4 | ABINIT code version 5.4.4
. date 20080501 bantot 8990 natom 2 | date 20080429 bantot 420 natom
2
nkpt 29 nsym 24 ngfft 72, 72, 72 | nkpt 28 nsym 24 ngfft 72, 72,
72
ntypat 2 ecut_eff 100.0000000 | ntypat 2 ecut_eff 100.0000000
usepaw 0 | usepaw 0
usewvl 0 | usewvl 0
rprimd: | rprimd:
0.0000000 5.1171500 5.1171500 | 0.0000000 5.1171500
5.1171500
5.1171500 0.0000000 5.1171500 | 5.1171500 0.0000000
5.1171500
5.1171500 5.1171500 0.0000000 | 5.1171500 5.1171500
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 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
0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1
0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0
0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0
0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 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 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1
0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 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 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1
1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0
-1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0
1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1
-1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0
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:
15.00 31.00 | 15.00 31.00
pseudopotential atom type 1: | pseudopotential atom type 1:
pspso 0 pspxc 7 | pspso 0 pspxc 7
pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion
5.0
pseudopotential atom type 2: | pseudopotential atom type 2:
pspso 0 pspxc 7 | pspso 0 pspxc 7
pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion
13.0
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 GaP_LDA_gwa_conv-1-1i_DEN
================================================================================
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 72 72 72
ecut(hartree)= 100.000 => boxcut(ratio)= 2.21016
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= 122.120468 Hartrees makes boxcut=2
ewald : nr and ng are 3 and 11
setvtr : computed rhohxc
vtorho : nnsclo_now=100, note that nnsclo,dbl_nnsclo,istep= 0 0 1
-P-0000 leave_test : synchronization done...
vtorho: loop on k-points and spins done in parallel
afterscfloop : fred= 0.00000000000000 0.00000000000000
0.00000000000000 0.00000000000000 0.00000000000000
0.00000000000000
ioarr: writing density data
ioarr: file name is GaP_LDA_gwa_conv-1-1o_DEN
ioarr: data written to disk file GaP_LDA_gwa_conv-1-1o_DEN
======================================================================
Calculating and writing out Kohn-Sham electronic Structure file
Using conjugate gradient wavefunctions and energies (kssform=3)
Sorting g-vecs for an output of states on an unique "big" PW basis.
The inversion was not found in the symmetries list.
- outkss - COMMENT :
GW program uses the original set of symmetries
Shells found:
number of shell number of G vectors cut-off energy
1 1 0.000
2 5 0.565
3 9 0.565
4 15 0.754
5 27 1.508
6 39 2.073
7 51 2.073
8 55 2.261
9 59 2.261
10 65 3.015
11 77 3.581
12 89 3.581
13 113 3.769
14 125 4.523
15 137 4.523
16 141 5.088
17 145 5.088
18 157 5.088
19 169 5.088
20 181 6.031
21 205 6.596
22 229 6.596
23 241 6.784
24 247 6.784
25 259 6.784
26 283 7.538
27 295 8.104
28 307 8.104
29 319 8.292
30 331 8.292
31 335 9.046
32 339 9.046
33 351 9.611
34 363 9.611
35 375 9.611
36 387 9.611
37 411 9.800
38 435 10.554
39 459 10.554
40 471 11.119
41 483 11.119
42 507 11.119
43 531 11.119
44 537 12.061
45 549 12.627
46 561 12.627
47 573 12.815
48 585 12.815
49 609 12.815
50 621 13.569
51 633 13.569
52 645 13.569
53 649 14.134
54 653 14.134
55 677 14.134
56 701 14.134
57 713 14.323
58 725 14.323
59 749 15.077
60 761 15.642
61 773 15.642
62 797 15.642
63 821 15.642
64 845 15.830
65 869 15.830
66 881 16.584
67 893 16.584
68 917 17.150
69 941 17.150
70 953 18.092
71 965 18.092
72 977 18.657
73 989 18.657
74 1001 18.657
75 1013 18.657
76 1025 18.657
77 1037 18.657
78 1043 18.846
79 1067 18.846
80 1091 19.600
81 1115 19.600
82 1139 19.600
83 1151 20.165
84 1163 20.165
85 1187 20.165
86 1211 20.165
87 1215 20.353
88 1219 20.353
89 1231 20.353
90 1243 20.353
91 1267 21.673
92 1291 21.673
93 1315 21.861
94 1339 21.861
95 1363 21.861
96 1387 22.615
97 1411 22.615
98 1423 23.180
99 1435 23.180
100 1447 23.180
101 1459 23.180
102 1471 24.123
103 1483 24.688
104 1495 24.688
105 1519 24.688
106 1543 24.688
107 1567 24.688
108 1591 24.688
109 1603 24.876
110 1615 24.876
111 1627 24.876
112 1639 24.876
113 1651 25.630
114 1663 25.630
115 1687 25.630
116 1699 26.196
117 1711 26.196
118 1735 26.196
119 1759 26.196
120 1783 26.384
121 1807 26.384
122 1819 27.138
123 1825 27.138
124 1837 27.138
125 1841 27.703
126 1845 27.703
127 1869 27.703
128 1893 27.703
129 1917 27.892
130 1929 28.646
131 1941 28.646
132 1965 28.646
133 1989 28.646
134 2013 29.211
135 2037 29.211
136 2061 29.211
137 2085 29.211
138 2109 30.153
139 2121 30.719
140 2133 30.719
141 2145 30.907
142 2157 30.907
143 2181 30.907
144 2205 30.907
145 2229 30.907
146 2253 31.661
147 2277 31.661
148 2289 32.226
149 2301 32.226
150 2313 32.226
151 2325 32.226
152 2337 32.226
153 2349 32.226
154 2373 32.226
155 2397 32.226
156 2409 32.415
157 2421 32.415
158 2433 33.169
159 2445 33.169
160 2457 33.734
161 2469 33.734
162 2493 33.734
163 2517 33.734
164 2541 33.734
165 2565 33.734
166 2589 33.922
167 2613 33.922
168 2637 33.922
169 2661 34.676
170 2685 34.676
171 2697 35.242
172 2709 35.242
173 2721 35.242
174 2733 35.242
175 2737 36.184
176 2741 36.184
177 2765 36.749
178 2789 36.749
179 2813 36.749
180 2837 36.749
181 2843 36.938
182 2867 36.938
183 2891 36.938
184 2903 37.692
185 2927 37.692
186 2951 37.692
187 2975 37.692
188 2999 38.257
189 3023 38.257
190 3047 38.257
191 3071 38.257
192 3083 38.445
193 3095 38.445
194 3107 38.445
195 3119 38.445
196 3143 39.199
197 3155 39.765
198 3167 39.765
199 3191 39.765
200 3215 39.765
201 3239 39.953
202 3263 39.953
203 3287 39.953
204 3299 40.707
205 3311 40.707
206 3323 40.707
207 3335 40.707
208 3359 40.707
209 3383 40.707
210 3395 41.272
211 3407 41.272
212 3419 41.272
213 3431 41.272
214 3455 41.272
215 3479 41.272
216 3503 42.214
217 3527 42.214
218 3539 42.780
219 3551 42.780
220 3575 42.780
221 3599 42.780
222 3623 42.780
223 3647 42.780
224 3659 42.968
225 3671 42.968
226 3683 42.968
227 3695 42.968
228 3719 43.722
229 3743 44.288
230 3767 44.288
231 3779 44.476
232 3791 44.476
233 3815 44.476
234 3839 44.476
235 3843 45.795
236 3847 45.795
237 3859 45.795
238 3871 45.795
239 3883 45.795
240 3895 45.795
241 3919 45.795
242 3943 45.795
243 3967 45.984
244 3991 45.984
245 4015 45.984
246 4039 46.737
247 4063 46.737
248 4087 46.737
249 4111 46.737
250 4123 47.303
251 4135 47.303
252 4159 47.303
253 4183 47.303
254 4207 47.303
255 4231 47.303
256 4255 47.303
257 4279 47.303
258 4285 48.245
259 4309 48.810
260 4333 48.810
261 4357 48.810
262 4381 48.810
263 4405 48.999
264 4429 48.999
265 4453 48.999
266 4477 48.999
267 4489 49.753
268 4501 49.753
269 4513 49.753
270 4525 49.753
271 4549 49.753
272 4573 49.753
273 4585 50.318
274 4597 50.318
275 4609 50.318
276 4621 50.318
277 4633 50.507
278 4645 50.507
279 4657 51.260
280 4669 51.260
281 4693 51.260
282 4705 51.826
283 4717 51.826
284 4741 51.826
285 4765 51.826
286 4789 51.826
287 4813 51.826
288 4837 52.014
289 4861 52.014
290 4885 52.014
291 4909 52.014
292 4933 52.768
293 4957 52.768
294 4969 53.333
295 4981 53.333
296 5005 53.333
297 5029 53.333
298 5041 54.276
299 5053 54.276
300 5065 54.276
301 5077 54.841
302 5089 54.841
303 5101 54.841
304 5113 54.841
305 5137 54.841
306 5161 54.841
307 5173 55.030
308 5185 55.030
309 5209 55.030
310 5233 55.783
311 5257 55.783
312 5281 55.783
313 5305 55.783
314 5329 55.783
315 5353 56.349
316 5377 56.349
317 5401 56.349
318 5425 56.349
319 5449 56.349
320 5473 56.349
321 5497 56.349
322 5521 56.349
323 5525 56.537
324 5529 56.537
325 5553 56.537
326 5577 56.537
327 5589 57.291
328 5601 57.291
329 5613 57.856
330 5625 57.856
331 5649 57.856
332 5673 57.856
333 5697 58.045
334 5721 58.045
335 5745 58.045
336 5769 58.045
337 5793 58.799
338 5817 58.799
339 5841 59.364
340 5865 59.364
341 5889 59.364
342 5913 59.364
343 5937 59.364
344 5961 59.364
345 5985 60.306
346 5997 60.872
347 6009 60.872
348 6021 60.872
349 6033 60.872
350 6057 60.872
351 6081 60.872
352 6093 61.060
353 6105 61.060
354 6111 61.060
355 6123 61.060
356 6135 61.060
357 6159 61.060
358 6183 61.060
359 6195 61.814
360 6207 61.814
361 6231 61.814
362 6243 62.379
363 6255 62.379
364 6279 62.379
365 6303 62.379
366 6315 62.568
367 6327 62.568
368 6351 62.568
369 6375 62.568
370 6399 63.322
371 6423 63.322
372 6435 63.887
373 6447 63.887
374 6459 63.887
375 6471 63.887
376 6495 63.887
377 6519 63.887
378 6543 63.887
379 6567 63.887
380 6591 64.076
381 6615 64.076
382 6627 64.829
383 6639 64.829
384 6663 64.829
385 6687 64.829
386 6711 64.829
387 6735 64.829
388 6747 65.395
389 6759 65.395
390 6783 65.395
391 6807 65.395
392 6831 65.395
393 6855 65.395
394 6867 66.337
395 6879 66.337
396 6903 66.902
397 6927 66.902
398 6951 66.902
399 6975 66.902
400 6987 67.091
401 6999 67.091
402 7023 67.091
403 7047 67.091
404 7071 67.091
405 7095 67.091
406 7119 67.091
407 7143 67.845
408 7167 67.845
409 7191 67.845
410 7215 67.845
411 7239 67.845
412 7243 68.410
413 7247 68.410
414 7259 68.410
415 7271 68.410
416 7283 68.410
417 7295 68.410
418 7319 68.410
419 7343 68.410
420 7367 68.599
421 7391 68.599
422 7415 69.918
423 7439 69.918
424 7463 69.918
425 7487 69.918
426 7511 69.918
427 7535 69.918
428 7559 69.918
429 7583 69.918
430 7607 70.106
431 7631 70.106
432 7655 70.860
433 7679 70.860
434 7703 70.860
435 7727 70.860
436 7739 71.425
437 7751 71.425
438 7775 71.425
439 7799 71.425
440 7811 72.368
441 7823 72.368
442 7835 72.933
443 7847 72.933
444 7859 72.933
445 7871 72.933
446 7883 72.933
447 7895 72.933
448 7919 72.933
449 7943 72.933
450 7955 73.122
451 7967 73.122
452 7991 73.122
453 8003 73.875
454 8027 73.875
455 8051 73.875
456 8075 73.875
457 8099 73.875
458 8123 74.441
459 8147 74.441
460 8171 74.441
461 8195 74.441
462 8219 74.441
463 8243 74.441
464 8267 74.441
465 8291 74.441
466 8303 74.629
467 8315 74.629
468 8327 74.629
469 8339 74.629
470 8351 74.629
471 8363 74.629
472 8369 75.383
473 8393 75.383
474 8417 75.948
475 8441 75.948
476 8465 76.137
477 8489 76.137
478 8513 76.137
479 8537 76.137
480 8561 76.137
481 8585 76.137
482 8609 76.137
483 8621 76.891
484 8633 76.891
485 8645 76.891
486 8657 76.891
487 8669 77.456
488 8681 77.456
489 8693 77.456
490 8705 77.456
491 8729 77.456
492 8753 77.456
493 8777 77.456
494 8801 77.456
495 8825 78.398
496 8849 78.398
497 8873 78.398
498 8885 78.964
499 8897 78.964
500 8921 78.964
501 8945 78.964
502 8969 78.964
503 8993 78.964
504 9017 78.964
505 9041 78.964
506 9065 78.964
507 9089 78.964
508 9113 79.152
509 9137 79.152
510 9161 79.152
511 9185 79.152
512 9209 79.906
513 9233 79.906
514 9257 79.906
515 9281 80.471
516 9305 80.471
517 9317 80.660
518 9329 80.660
519 9353 80.660
520 9377 80.660
521 9381 81.414
522 9385 81.414
523 9397 81.414
524 9409 81.414
525 9433 81.979
526 9457 81.979
527 9481 81.979
528 9505 81.979
529 9529 82.167
530 9553 82.167
531 9577 82.167
532 9601 82.921
533 9625 82.921
534 9649 82.921
535 9673 82.921
536 9697 82.921
537 9721 82.921
538 9733 83.487
539 9745 83.487
540 9769 83.487
541 9793 83.487
542 9817 83.487
543 9841 83.487
544 9853 84.994
545 9865 84.994
546 9877 84.994
547 9889 84.994
548 9913 84.994
549 9937 84.994
550 9961 84.994
551 9985 84.994
552 9997 85.183
553 10009 85.183
554 10033 85.183
555 10057 85.183
556 10081 85.183
557 10093 85.937
558 10105 85.937
559 10117 85.937
560 10129 85.937
561 10153 85.937
562 10177 85.937
563 10189 86.502
564 10201 86.502
565 10213 86.502
566 10225 86.502
567 10237 86.502
568 10249 86.502
569 10261 86.502
570 10273 86.502
571 10297 86.502
572 10321 86.502
573 10345 86.502
574 10369 86.502
575 10393 86.690
576 10417 86.690
577 10441 87.444
578 10465 87.444
579 10489 87.444
580 10501 88.010
581 10513 88.010
582 10537 88.010
583 10561 88.010
584 10585 88.010
585 10609 88.010
586 10633 88.010
587 10657 88.010
588 10681 88.198
589 10705 88.198
590 10729 88.198
591 10753 88.198
592 10777 88.198
593 10789 88.952
594 10801 88.952
595 10825 88.952
596 10849 88.952
597 10861 89.517
598 10873 89.517
599 10897 89.517
600 10921 89.517
601 10945 89.517
602 10969 89.517
603 10993 90.460
604 11017 90.460
605 11041 91.025
606 11065 91.025
607 11089 91.025
608 11113 91.025
609 11125 91.213
610 11131 91.213
611 11143 91.213
612 11167 91.213
613 11191 91.213
614 11215 91.967
615 11239 91.967
616 11263 91.967
617 11287 91.967
618 11311 91.967
619 11323 92.533
620 11335 92.533
621 11359 92.533
622 11383 92.533
623 11407 92.533
624 11431 92.533
625 11455 92.533
626 11479 92.533
627 11503 92.533
628 11527 92.533
629 11539 92.721
630 11551 92.721
631 11563 92.721
632 11575 92.721
633 11587 94.040
634 11599 94.040
635 11623 94.040
636 11647 94.040
637 11671 94.229
638 11695 94.229
639 11719 94.229
640 11743 94.229
641 11767 94.229
642 11791 94.229
643 11815 94.983
644 11839 94.983
645 11863 94.983
646 11887 94.983
647 11911 94.983
648 11935 94.983
649 11939 95.548
650 11943 95.548
651 11967 95.548
652 11991 95.548
653 12015 95.548
654 12039 95.548
655 12051 96.490
656 12075 97.056
657 12099 97.056
658 12123 97.056
659 12147 97.056
660 12171 97.056
661 12195 97.056
662 12207 97.244
663 12219 97.244
664 12231 97.244
665 12243 97.244
666 12267 97.244
667 12291 97.244
668 12315 97.244
669 12339 97.244
670 12363 97.998
671 12387 97.998
672 12399 98.563
673 12411 98.563
674 12435 98.563
675 12459 98.563
676 12483 98.563
677 12507 98.563
678 12519 98.752
679 12531 98.752
680 12555 98.752
681 12579 98.752
682 12603 98.752
683 12627 98.752
684 12639 99.506
685 12651 99.506
686 12663 99.506
687 12675 99.506
688 12687 100.071
689 12699 100.071
690 12711 100.071
691 12723 100.071
692 12735 100.071
693 12759 100.071
694 12783 100.071
695 12807 100.071
696 12831 100.071
697 12855 100.071
698 12879 100.071
699 12891 100.071
700 12915 100.259
701 12939 100.259
702 12951 101.013
703 12975 101.013
704 12999 101.013
705 13023 101.013
706 13047 101.013
707 13071 101.013
708 13095 101.013
709 13107 101.013
710 13119 101.579
711 13143 101.579
712 13167 101.579
713 13191 101.579
714 13215 101.579
715 13239 101.579
716 13251 101.579
717 13275 101.579
718 13299 101.579
719 13323 101.579
720 13335 102.521
721 13359 102.521
722 13371 102.521
723 13383 103.086
724 13407 103.086
725 13419 103.086
726 13443 103.086
727 13455 103.275
728 13479 103.275
729 13503 103.275
730 13527 103.275
731 13539 103.275
732 13563 104.029
733 13587 104.029
734 13611 104.029
735 13635 104.029
736 13659 104.594
737 13683 104.594
738 13707 104.594
739 13731 104.594
740 13743 104.782
741 13767 104.782
742 13791 104.782
743 13803 104.782
744 13827 105.536
745 13851 105.536
746 13863 106.102
747 13887 106.102
748 13911 106.102
749 13935 106.102
750 13959 106.102
751 13983 106.102
752 13995 106.102
753 14019 106.102
754 14043 106.102
755 14067 106.102
756 14091 106.290
757 14115 106.290
758 14139 106.290
759 14163 106.290
760 14187 107.044
761 14211 107.044
762 14223 107.609
763 14247 107.609
764 14271 107.609
765 14295 107.609
766 14307 107.609
767 14331 107.609
768 14343 108.552
769 14355 108.552
770 14367 109.117
771 14379 109.117
772 14403 109.117
773 14427 109.117
774 14451 109.117
775 14475 109.117
776 14499 109.117
777 14523 109.117
778 14535 109.117
779 14547 109.117
780 14571 109.305
781 14595 109.305
782 14619 109.305
783 14643 110.059
784 14667 110.059
785 14691 110.059
786 14715 110.059
787 14739 110.059
788 14763 110.059
789 14775 110.625
790 14787 110.625
791 14811 110.625
792 14835 110.625
793 14859 110.625
Since the number of g's to be written on file
was 0 or too large, it has been set to the max. value.,
computed from the union of the sets of G vectors for the different k-points.
Number of g-vectors written on file is: 14859
Number of bands written on file is: 300
Amount of disk space required by _STA file= 1973.03 Mbytes.
Opening file for KS structure output: GaP_LDA_gwa_conv-1-1o_KSS
number of Gamma centered plane waves 14859
number of Gamma centered shells 793
number of bands 300
maximum angular momentum components 4
number of symmetry operations 24 (without inversion)
* g( 1)= 0 0 0
* g( 2)= 1 0 0
* g( 3)= 0 0 1
* g( 4)= -1 -1 -1
* g( 5)= 0 1 0
* g( 6)= -1 0 0
* g( 7)= 0 0 -1
* g( 8)= 1 1 1
* g(****)= 16 13 8
* g(****)= 5 8 -8
* g(****)=-16 -8 -3
* g(****)= 5 -8 8
* g(****)= 16 8 13
* g(****)= -5 3-13
* g(****)=-16 -3 -8
-P-0000
-P-0000 k-point 1
Eigenvalues in Hartrees for ikpt= 1:
1 -0.4660 -0.4660 -0.4660 -0.4621 -0.4621 -0.3885 0.0809 0.0809
0.0809
0.1401 0.2174 0.2174 0.2174 0.3907 0.4497 0.4497 0.5368
0.5368
0.5368 0.6496 0.9782 0.9782 0.9782 1.0943 1.0943 1.0943
1.1200
1.1200 1.1737 1.1737 1.1737 1.4142 1.5322 1.5322 1.6087
1.6087
1.6087 1.6590 1.6842 1.6842 1.6842 1.7564 1.7564 1.7564
1.7641
1.7641 1.7641 1.7779 1.7779 1.7779 1.8132 1.8132 1.8132
1.8616
1.9757 1.9757 1.9953 2.0419 2.0419 2.0419 2.0884 2.0884
2.0884
2.2007 2.4836 2.5491 2.5491 2.6193 2.6193 2.6193 2.7302
2.7302
2.7302 2.8015 2.8723 2.8723 2.8723 3.0480 3.0480 3.0546
3.0546
3.0546 3.1151 3.1151 3.1151 3.1946 3.2392 3.2392 3.2392
3.2721
3.2721 3.3638 3.3638 3.3638 3.4231 3.4231 3.4231 3.4391
3.4391
3.4391 3.4766 3.4766 3.4766 3.4963 3.5311 3.5311 3.5384
3.5659
3.5659 3.5659 3.5819 3.5819 3.5882 3.5882 3.5882 3.6093
3.6093
3.6093 3.8071 3.9229 3.9229 3.9229 4.0540 4.0540 4.0540
4.1349
4.1596 4.1596 4.1596 4.1647 4.1647 4.1647 4.1973 4.1973
4.2584
4.2584 4.2584 4.2666 4.2666 4.3126 4.3126 4.3126 4.4836
4.5475
4.5475 4.5475 4.5588 4.5588 4.6202 4.6285 4.6285 4.6285
4.7488
4.7521 4.7521 4.7521 4.7574 4.7574 4.7574 4.7657 4.7657
4.7657
4.7822 4.7822 4.7822 4.9589 5.0039 5.0039 5.0039 5.0304
5.0304
5.0304 5.1856 5.1856 5.2097 5.2097 5.2097 5.3473 5.3658
5.3658
5.3658 5.4553 5.4553 5.4553 5.4867 5.4867 5.6347 5.6475
5.6475
5.6475 5.8280 5.8280 5.8280 5.9553 5.9553 5.9783 5.9783
5.9783
6.0089 6.0806 6.0806 6.0806 6.1379 6.1379 6.1379 6.1906
6.1906
6.1906 6.1911 6.1911 6.2008 6.2008 6.2008 6.2206 6.2206
6.2206
6.2663 6.2663 6.2663 6.2732 6.2732 6.2756 6.2756 6.2756
6.2959
6.3116 6.3128 6.3128 6.3128 6.3231 6.3231 6.3231 6.3257
6.3766
6.3846 6.3846 6.3846 6.3858 6.3858 6.4780 6.4780 6.4965
6.4965
6.4965 6.5219 6.5219 6.5219 6.5360 6.5360 6.5360 6.5417
6.5417
6.5417 6.5453 6.5453 6.6349 6.7536 6.7536 6.7666 6.7666
6.7666
6.9426 6.9426 6.9426 7.0010 7.0010 7.0010 7.0453 7.0980
7.0980
7.0980 7.1774 7.1774 7.1774 7.2358 7.2358 7.2358 7.2579
7.2579
7.2579 7.2738 7.2738 7.2738 7.2761 7.2768 7.2768 7.2855
7.3446
7.3446 7.4270 7.4808 7.4808 7.4808 7.5298 7.5298 7.5298
7.6556
7.6556 7.6556 7.6561
Writing out eigenvalues/vectors for ikpt= 1.
Occupation numbers for ikpt= 1:
1 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000
-P-0000
-P-0000 k-point 2
Eigenvalues in Hartrees for ikpt= 2:
2 -0.4669 -0.4657 -0.4656 -0.4623 -0.4620 -0.3761 0.0031 0.0551
0.0597
0.1824 0.2079 0.2537 0.2603 0.3866 0.4453 0.4461 0.5282
0.5796
0.6095 0.7436 0.8656 0.8685 0.9387 1.0194 1.0208 1.1276
1.1287
1.1842 1.2222 1.2537 1.2987 1.4043 1.4538 1.4847 1.4966
1.5095
1.5428 1.5761 1.6157 1.6248 1.6512 1.6720 1.6891 1.7344
1.7512
1.7824 1.7935 1.8055 1.8633 1.8639 1.8815 1.8850 1.9313
1.9403
1.9845 2.0136 2.0205 2.0576 2.0634 2.1324 2.1669 2.2660
2.2665
2.3163 2.3823 2.4661 2.4689 2.5349 2.5522 2.6083 2.6528
2.7022
2.7398 2.8276 2.8526 2.8686 2.9073 2.9337 2.9850 3.0184
3.0428
3.0539 3.0696 3.0890 3.1368 3.1466 3.1759 3.1799 3.1970
3.2281
3.2304 3.2575 3.2782 3.2784 3.3076 3.3272 3.3761 3.3931
3.3995
3.4309 3.4551 3.5013 3.5269 3.5279 3.5443 3.5662 3.5943
3.5987
3.6183 3.6307 3.6819 3.7040 3.7119 3.7470 3.7827 3.8095
3.8109
3.8154 3.8413 3.8598 3.8773 3.8900 3.9402 3.9577 3.9754
4.0074
4.0297 4.0608 4.0778 4.1127 4.1375 4.1739 4.2049 4.2124
4.2608
4.2666 4.3227 4.3292 4.3518 4.3868 4.4127 4.4199 4.4210
4.4631
4.4810 4.5152 4.5209 4.5712 4.5844 4.5932 4.6277 4.6453
4.6667
4.6766 4.6846 4.6982 4.7175 4.7369 4.8017 4.8182 4.8957
4.9145
4.9170 4.9456 4.9468 4.9729 4.9823 5.0228 5.0641 5.0685
5.1082
5.1296 5.1674 5.1928 5.2298 5.2455 5.2576 5.3256 5.3605
5.3609
5.4220 5.4770 5.5304 5.5415 5.5633 5.5680 5.5978 5.6012
5.6583
5.6597 5.6929 5.6977 5.7237 5.7845 5.7912 5.8215 5.8365
5.8535
5.8594 5.8907 5.8925 5.9247 5.9291 5.9549 5.9607 5.9963
6.0000
6.0082 6.0354 6.0619 6.0686 6.0945 6.1181 6.1238 6.1535
6.1691
6.1922 6.1944 6.2207 6.2242 6.2460 6.2595 6.2929 6.3002
6.3178
6.3232 6.3313 6.3593 6.3635 6.3858 6.3986 6.4253 6.4334
6.4421
6.4745 6.4952 6.5207 6.5309 6.5497 6.5515 6.5706 6.5834
6.5868
6.6029 6.6129 6.6197 6.6547 6.6841 6.6885 6.6969 6.7072
6.7292
6.7398 6.7535 6.7615 6.7898 6.8001 6.8072 6.8357 6.8624
6.8854
6.8929 6.9105 6.9146 6.9430 6.9465 6.9522 6.9968 6.9995
7.0215
7.0416 7.0652 7.0804 7.1003 7.1457 7.1502 7.1876 7.2095
7.2310
7.2552 7.2598 7.2773 7.2835 7.3031 7.3266 7.3602 7.3816
7.3929
7.4052 7.4171 7.4418 7.4870 7.4922 7.5390 7.5551 7.5637
7.5814
7.5965 7.6031 7.6086
Writing out eigenvalues/vectors for ikpt= 2.
Occupation numbers for ikpt= 2:
2 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000
-P-0000
-P-0000 k-point 3
Eigenvalues in Hartrees for ikpt= 3:
3 -0.4682 -0.4652 -0.4651 -0.4622 -0.4619 -0.3431 -0.1022 0.0344
0.0344
0.1665 0.2395 0.2733 0.3213 0.4153 0.4520 0.4591 0.6008
0.6807
0.7093 0.7373 0.7519 0.8033 0.9056 1.0150 1.0250 1.0918
1.1557
1.1656 1.2022 1.2213 1.2474 1.3406 1.3750 1.3987 1.4481
1.4736
1.4919 1.5213 1.5572 1.5897 1.6298 1.6324 1.6844 1.6908
1.7085
1.7915 1.8167 1.8826 1.8830 1.9129 1.9682 2.0263 2.0426
2.0931
2.1006 2.1280 2.1560 2.2210 2.2304 2.2559 2.2572 2.3029
2.3352
2.3490 2.3807 2.3956 2.4303 2.4456 2.5059 2.5769 2.6009
2.6225
2.7077 2.7166 2.7678 2.7857 2.8134 2.8353 2.8588 2.8918
2.8946
2.9840 2.9945 3.0522 3.0689 3.0809 3.0924 3.1356 3.1584
3.1984
3.2016 3.2352 3.2640 3.2778 3.3099 3.3292 3.3884 3.4173
3.4371
3.4502 3.4832 3.4942 3.5163 3.5313 3.5408 3.5676 3.6135
3.6612
3.6679 3.6908 3.6992 3.7338 3.7407 3.7718 3.7846 3.8225
3.8515
3.9015 3.9165 3.9240 3.9523 3.9809 3.9954 3.9996 4.0243
4.0692
4.0791 4.0882 4.1062 4.1260 4.1662 4.1741 4.2063 4.2164
4.2328
4.2672 4.2898 4.2952 4.3295 4.3643 4.3697 4.4018 4.4208
4.4224
4.4699 4.4977 4.5073 4.5278 4.5569 4.5759 4.5865 4.6394
4.6491
4.7226 4.7252 4.7485 4.8578 4.8871 4.9038 4.9099 4.9486
4.9822
5.0090 5.0374 5.0404 5.0869 5.1009 5.1176 5.1558 5.1573
5.1943
5.2157 5.2421 5.2452 5.2546 5.2841 5.3046 5.3194 5.3434
5.3469
5.3616 5.3635 5.4053 5.4351 5.4521 5.4543 5.4891 5.5122
5.5392
5.5419 5.5741 5.5747 5.5884 5.6002 5.6435 5.6752 5.6797
5.7304
5.7595 5.7646 5.7958 5.8121 5.8281 5.8448 5.8780 5.9165
5.9225
5.9420 5.9747 6.0161 6.0386 6.0415 6.0825 6.1010 6.1190
6.1303
6.1442 6.1635 6.1786 6.1807 6.2142 6.2488 6.2663 6.2786
6.2874
6.3270 6.3446 6.3523 6.3559 6.3823 6.3925 6.4227 6.4270
6.4413
6.4633 6.4691 6.4893 6.4943 6.5252 6.5420 6.5590 6.5679
6.5759
6.5940 6.6334 6.6524 6.6754 6.7349 6.7435 6.7765 6.7844
6.8012
6.8274 6.8298 6.8569 6.8683 6.8985 6.9090 6.9317 6.9484
6.9582
6.9779 6.9809 6.9939 7.0077 7.0445 7.0470 7.0631 7.0971
7.1178
7.1435 7.1622 7.1914 7.1956 7.2038 7.2279 7.2324 7.2552
7.2900
7.2984 7.3103 7.3292 7.3497 7.3546 7.3857 7.3948 7.4095
7.4326
7.4738 7.4796 7.4898 7.5455 7.5676 7.5693 7.5709 7.5956
7.6181
7.6518 7.6706 7.6864
Writing out eigenvalues/vectors for ikpt= 3.
Occupation numbers for ikpt= 3:
3 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000
-P-0000
-P-0000 k-point 4
Eigenvalues in Hartrees for ikpt= 4:
4 -0.4679 -0.4652 -0.4651 -0.4625 -0.4618 -0.3587 -0.0433 0.0271
0.0282
0.1746 0.2193 0.2919 0.2971 0.3697 0.4671 0.5010 0.5656
0.6128
0.6500 0.7802 0.7822 0.8427 0.9053 0.9386 0.9955 1.1290
1.1519
1.1893 1.2468 1.2614 1.3227 1.3527 1.3996 1.4311 1.4574
1.4776
1.5304 1.5512 1.5721 1.5885 1.6321 1.6394 1.6746 1.7093
1.7673
1.7727 1.8060 1.8243 1.8403 1.8934 1.9368 1.9658 1.9765
1.9772
2.0284 2.0858 2.1141 2.1153 2.1731 2.1839 2.2601 2.3027
2.3564
2.3571 2.4296 2.4516 2.4819 2.4904 2.5477 2.5748 2.6390
2.6601
2.7192 2.7274 2.8051 2.8057 2.8440 2.8503 2.9011 2.9232
2.9621
2.9872 2.9873 3.0324 3.0390 3.0985 3.1017 3.1804 3.1923
3.2120
3.2421 3.2766 3.2932 3.3061 3.3317 3.3510 3.3837 3.3882
3.4124
3.4324 3.4825 3.4891 3.5022 3.5495 3.5628 3.6213 3.6263
3.6329
3.6646 3.6691 3.6750 3.7136 3.7194 3.7657 3.7782 3.8043
3.8295
3.8696 3.8781 3.8938 3.9072 3.9202 3.9785 3.9809 4.0117
4.0185
4.0357 4.0466 4.0990 4.1093 4.1241 4.1422 4.1881 4.2333
4.2335
4.2390 4.2607 4.3113 4.3385 4.3658 4.3927 4.4512 4.4564
4.5078
4.5219 4.5499 4.5737 4.5814 4.6054 4.6080 4.6581 4.6619
4.6946
4.7016 4.7140 4.7365 4.7709 4.8036 4.8276 4.8574 4.8637
4.8994
4.8995 4.9302 4.9934 5.0264 5.0402 5.0625 5.0676 5.1029
5.1201
5.1649 5.2144 5.2536 5.2536 5.2942 5.3356 5.3423 5.3680
5.3786
5.4457 5.4462 5.4694 5.4854 5.4899 5.5228 5.5481 5.5595
5.5824
5.6019 5.6033 5.6252 5.6506 5.6724 5.6958 5.7522 5.7573
5.7720
5.7973 5.8029 5.8225 5.8285 5.8613 5.8800 5.8955 5.9201
5.9478
5.9559 5.9811 5.9967 6.0247 6.0405 6.0577 6.0782 6.1141
6.1245
6.1312 6.1357 6.1773 6.1957 6.2097 6.2222 6.2517 6.2529
6.2768
6.2879 6.3191 6.3351 6.3382 6.3921 6.4130 6.4221 6.4326
6.4576
6.4770 6.4970 6.5264 6.5409 6.5632 6.5745 6.6069 6.6088
6.6438
6.6441 6.7079 6.7095 6.7178 6.7355 6.7863 6.7881 6.8172
6.8212
6.8363 6.8533 6.8679 6.8798 6.8958 6.9030 6.9129 6.9231
6.9518
6.9727 6.9756 6.9881 7.0106 7.0234 7.0390 7.0569 7.0570
7.0717
7.0822 7.1038 7.1177 7.1623 7.1638 7.1772 7.1814 7.2126
7.2237
7.2607 7.2729 7.2907 7.3059 7.3082 7.3313 7.3314 7.3403
7.3679
7.3727 7.4004 7.4079 7.4407 7.4412 7.4640 7.4882 7.5662
7.5915
7.6356 7.6386 7.6794
Writing out eigenvalues/vectors for ikpt= 4.
Occupation numbers for ikpt= 4:
4 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000
-P-0000
-P-0000 k-point 5
Eigenvalues in Hartrees for ikpt= 5:
5 -0.4680 -0.4652 -0.4651 -0.4624 -0.4619 -0.3506 -0.0719 0.0057
0.0459
0.1923 0.2265 0.2816 0.2929 0.3881 0.4637 0.4960 0.5640
0.6487
0.7073 0.7215 0.7855 0.8482 0.8991 0.9506 1.0039 1.0916
1.1629
1.1909 1.2154 1.2585 1.2794 1.3712 1.3927 1.4219 1.4474
1.4584
1.5091 1.5297 1.5497 1.5647 1.6372 1.6508 1.6721 1.7208
1.7372
1.7730 1.7840 1.8345 1.8812 1.9253 1.9672 1.9837 2.0059
2.0498
2.0915 2.1056 2.1456 2.1655 2.2034 2.2273 2.2616 2.2847
2.3086
2.3523 2.3890 2.4118 2.4507 2.5171 2.5559 2.5931 2.6242
2.6397
2.6763 2.7088 2.7392 2.7994 2.8194 2.8507 2.8872 2.9146
2.9586
2.9886 3.0233 3.0592 3.0809 3.0968 3.1151 3.1344 3.1667
3.1889
3.2226 3.2308 3.2662 3.2867 3.3116 3.3238 3.3603 3.3868
3.4076
3.4427 3.4590 3.4979 3.5103 3.5401 3.5561 3.5796 3.6037
3.6163
3.6642 3.6993 3.7110 3.7325 3.7649 3.7871 3.8212 3.8314
3.8406
3.8748 3.8924 3.9251 3.9519 3.9788 3.9990 4.0075 4.0142
4.0329
4.0516 4.0930 4.1017 4.1164 4.1510 4.1738 4.1858 4.1957
4.2173
4.2306 4.2609 4.2903 4.3232 4.3482 4.3572 4.3785 4.4170
4.4659
4.4924 4.5242 4.5366 4.5548 4.5823 4.6268 4.6496 4.6855
4.7004
4.7152 4.7249 4.7722 4.8110 4.8282 4.8536 4.8788 4.9362
4.9541
4.9722 4.9933 5.0148 5.0176 5.0401 5.0770 5.0989 5.1326
5.1494
5.1639 5.2041 5.2381 5.2641 5.2942 5.3216 5.3263 5.3542
5.3912
5.4185 5.4296 5.4519 5.4682 5.4814 5.5045 5.5195 5.5464
5.5678
5.5925 5.6125 5.6234 5.6314 5.6430 5.6685 5.7144 5.7315
5.7341
5.7645 5.7738 5.7832 5.8017 5.8153 5.8485 5.8582 5.8761
5.9039
5.9399 5.9575 5.9801 6.0010 6.0306 6.0581 6.0695 6.0880
6.1140
6.1322 6.1578 6.1749 6.1956 6.2220 6.2435 6.2622 6.2774
6.2981
6.3159 6.3364 6.3582 6.3719 6.3871 6.4077 6.4311 6.4589
6.4906
6.4996 6.5241 6.5308 6.5438 6.5607 6.5814 6.5896 6.6170
6.6421
6.6573 6.6688 6.6842 6.7069 6.7248 6.7317 6.7426 6.7571
6.7924
6.8082 6.8169 6.8442 6.8512 6.8789 6.8967 6.9070 6.9379
6.9496
6.9560 6.9750 6.9777 7.0009 7.0286 7.0436 7.0570 7.0704
7.1001
7.1171 7.1291 7.1480 7.1687 7.1813 7.1890 7.2035 7.2156
7.2512
7.2787 7.2918 7.3120 7.3349 7.3548 7.3705 7.3820 7.4123
7.4298
7.4456 7.4593 7.4838 7.5026 7.5279 7.5561 7.5693 7.5852
7.6091
7.6170 7.6398 7.6702
Writing out eigenvalues/vectors for ikpt= 5.
Occupation numbers for ikpt= 5:
5 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000
-P-0000
-P-0000 k-point 6
Eigenvalues in Hartrees for ikpt= 6:
6 -0.4690 -0.4650 -0.4649 -0.4620 -0.4618 -0.3079 -0.1698 0.0156
0.0305
0.1561 0.2439 0.2634 0.3832 0.4513 0.5101 0.5107 0.5595
0.5975
0.6513 0.7995 0.8695 0.8873 0.9267 0.9883 1.0191 1.0621
1.0704
1.1189 1.1873 1.2010 1.2025 1.2560 1.2966 1.3416 1.3639
1.4104
1.4600 1.5180 1.5592 1.5816 1.6433 1.6528 1.7543 1.7550
1.7924
1.8402 1.8630 1.9090 1.9605 1.9825 1.9979 2.0315 2.0427
2.0810
2.1525 2.1659 2.1743 2.2259 2.2279 2.3081 2.3085 2.3712
2.3863
2.3944 2.4169 2.4408 2.5017 2.5026 2.5136 2.5448 2.5903
2.6138
2.6228 2.6497 2.6747 2.7264 2.7325 2.7472 2.7690 2.7962
2.8431
2.9222 2.9247 2.9663 2.9830 3.0531 3.0718 3.0905 3.1374
3.1769
3.2250 3.2611 3.2951 3.3073 3.3393 3.3629 3.3934 3.3965
3.4147
3.4207 3.4700 3.5206 3.5363 3.5578 3.5822 3.5850 3.6051
3.6299
3.6710 3.6951 3.7131 3.7541 3.7573 3.7778 3.8153 3.8287
3.8413
3.8576 3.8887 3.9148 3.9362 3.9658 3.9725 3.9990 4.0066
4.0648
4.0885 4.1013 4.1358 4.1545 4.1713 4.1798 4.2025 4.2095
4.2367
4.3100 4.3127 4.3764 4.3782 4.3949 4.4592 4.4632 4.5190
4.5213
4.5596 4.5870 4.6123 4.6459 4.6664 4.6754 4.6939 4.7016
4.7036
4.7288 4.7660 4.7832 4.8170 4.8384 4.8443 4.8706 4.8856
4.9205
4.9327 4.9650 4.9802 5.0029 5.0197 5.0648 5.0759 5.0973
5.1176
5.1400 5.1561 5.1758 5.2211 5.2279 5.2977 5.3043 5.3275
5.3451
5.3793 5.3915 5.4361 5.4411 5.4754 5.4967 5.5105 5.5360
5.5492
5.5798 5.6040 5.6120 5.6260 5.6464 5.6851 5.6964 5.7016
5.7070
5.7268 5.7455 5.7908 5.8019 5.8262 5.8299 5.8420 5.8716
5.8824
5.9302 5.9354 5.9479 5.9792 5.9879 5.9965 6.0322 6.0365
6.0532
6.0872 6.1052 6.1135 6.1551 6.1567 6.1809 6.2172 6.2366
6.2371
6.2846 6.3071 6.3224 6.3355 6.3572 6.3620 6.3803 6.3837
6.4092
6.4166 6.4786 6.4914 6.5077 6.5085 6.5336 6.5570 6.5592
6.6175
6.6255 6.6343 6.7025 6.7057 6.7176 6.7292 6.7466 6.7570
6.7977
6.8006 6.8228 6.8376 6.8699 6.8927 6.9048 6.9048 6.9554
6.9563
6.9686 7.0126 7.0204 7.0618 7.0642 7.0874 7.1200 7.1348
7.1854
7.1944 7.2042 7.2219 7.2607 7.2710 7.3148 7.3304 7.3388
7.3763
7.3785 7.4243 7.4365 7.4500 7.5016 7.5254 7.5307 7.5671
7.5843
7.6016 7.6213 7.6306 7.6555 7.6765 7.6856 7.7087 7.7131
7.7240
7.7479 7.7502 7.7638
Writing out eigenvalues/vectors for ikpt= 6.
Occupation numbers for ikpt= 6:
6 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000
-P-0000
-P-0000 k-point 7
Eigenvalues in Hartrees for ikpt= 7:
7 -0.4689 -0.4649 -0.4647 -0.4625 -0.4617 -0.3213 -0.1311 -0.0066
0.0153
0.1770 0.2462 0.3033 0.3055 0.4567 0.5007 0.5076 0.5965
0.6296
0.7096 0.7526 0.7812 0.8315 0.9535 0.9543 0.9864 1.0398
1.1223
1.1724 1.1881 1.1986 1.2330 1.2590 1.3671 1.3899 1.4067
1.4523
1.4551 1.4986 1.5457 1.6040 1.6158 1.6945 1.7183 1.7332
1.7706
1.8227 1.8472 1.8866 1.9114 1.9282 1.9503 2.0105 2.0592
2.0947
2.1022 2.1334 2.1967 2.2204 2.2356 2.3239 2.3279 2.3681
2.3692
2.4119 2.4160 2.4626 2.4669 2.4706 2.5111 2.5468 2.5830
2.5846
2.6237 2.6554 2.7135 2.7393 2.7906 2.8158 2.8360 2.8506
2.9138
2.9456 2.9648 2.9808 3.0194 3.0428 3.0633 3.0921 3.1237
3.1609
3.1827 3.2297 3.2522 3.2681 3.2913 3.3230 3.3788 3.3985
3.4127
3.4320 3.4657 3.4970 3.5340 3.5462 3.5555 3.5998 3.6168
3.6326
3.6802 3.7011 3.7148 3.7347 3.7602 3.7903 3.7973 3.8151
3.8212
3.8491 3.8858 3.9378 3.9642 3.9730 3.9907 4.0321 4.0394
4.0395
4.0769 4.1088 4.1453 4.1545 4.1903 4.2316 4.2535 4.2565
4.2840
4.3040 4.3059 4.3432 4.3753 4.3815 4.4172 4.4239 4.4438
4.4719
4.4853 4.5327 4.5686 4.5997 4.6291 4.6547 4.6876 4.6972
4.7288
4.7661 4.7738 4.8078 4.8112 4.8514 4.8627 4.8948 4.9200
4.9332
4.9563 4.9812 5.0194 5.0350 5.0408 5.0805 5.0995 5.1183
5.1508
5.1689 5.1829 5.1988 5.2287 5.2640 5.2763 5.2865 5.3339
5.3388
5.3651 5.3747 5.4062 5.4250 5.4306 5.4494 5.4799 5.4923
5.5309
5.5361 5.5634 5.5767 5.5975 5.5997 5.6298 5.6761 5.6897
5.6965
5.7478 5.7708 5.7893 5.8100 5.8269 5.8552 5.8816 5.8886
5.9263
5.9283 5.9502 5.9670 5.9757 5.9826 6.0113 6.0185 6.0380
6.0855
6.0880 6.1037 6.1490 6.1820 6.2045 6.2301 6.2345 6.2491
6.2512
6.2686 6.2753 6.3124 6.3375 6.3577 6.3648 6.3823 6.3982
6.4204
6.4304 6.4831 6.5125 6.5261 6.5340 6.5452 6.5888 6.6007
6.6142
6.6665 6.6676 6.7078 6.7323 6.7489 6.7571 6.8015 6.8094
6.8274
6.8364 6.8556 6.8572 6.9018 6.9030 6.9321 6.9560 6.9736
7.0031
7.0180 7.0186 7.0660 7.0666 7.1014 7.1126 7.1269 7.1372
7.1478
7.1584 7.1800 7.2140 7.2148 7.2420 7.2446 7.2753 7.2939
7.2997
7.3241 7.3482 7.3669 7.4113 7.4216 7.4505 7.4540 7.4964
7.5045
7.5242 7.5331 7.5516 7.5645 7.5648 7.6174 7.6401 7.6455
7.6597
7.6675 7.7484 7.7506
Writing out eigenvalues/vectors for ikpt= 7.
Occupation numbers for ikpt= 7:
7 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000
-P-0000
-P-0000 k-point 8
Eigenvalues in Hartrees for ikpt= 8:
8 -0.4689 -0.4650 -0.4648 -0.4622 -0.4618 -0.3113 -0.1535 -0.0118
0.0251
0.1818 0.2379 0.2849 0.3549 0.4445 0.4824 0.5306 0.5601
0.6395
0.7162 0.7425 0.8140 0.8817 0.9490 0.9690 1.0067 1.0587
1.0845
1.1007 1.1570 1.2067 1.2399 1.2885 1.3092 1.3349 1.3821
1.4126
1.4915 1.5169 1.5543 1.5867 1.6381 1.6775 1.7133 1.7500
1.7829
1.8103 1.8612 1.9020 1.9706 1.9865 2.0148 2.0236 2.0495
2.0844
2.1181 2.1558 2.1933 2.2142 2.2365 2.2679 2.3144 2.3452
2.3704
2.3973 2.4257 2.4489 2.4772 2.5160 2.5235 2.5490 2.5859
2.6019
2.6196 2.6589 2.6947 2.7207 2.7730 2.7855 2.7926 2.8229
2.9035
2.9135 2.9652 2.9765 3.0377 3.0603 3.0851 3.1000 3.1319
3.1425
3.1532 3.2018 3.2261 3.2458 3.3078 3.3297 3.3531 3.3999
3.4285
3.4671 3.4877 3.5174 3.5303 3.5404 3.5676 3.5829 3.6204
3.6387
3.6761 3.6859 3.7147 3.7335 3.7612 3.7658 3.7887 3.8253
3.8438
3.8767 3.9072 3.9241 3.9396 3.9734 3.9935 4.0061 4.0446
4.0697
4.0810 4.1041 4.1481 4.1695 4.1977 4.2079 4.2428 4.2580
4.2829
4.3103 4.3259 4.3642 4.3870 4.4158 4.4333 4.4474 4.4706
4.4942
4.5010 4.5502 4.5934 4.6103 4.6334 4.6452 4.6649 4.6856
4.7441
4.7515 4.7756 4.7964 4.8248 4.8323 4.8572 4.8830 4.8966
4.9305
4.9454 4.9678 5.0083 5.0214 5.0534 5.0766 5.0968 5.1034
5.1216
5.1490 5.1774 5.2150 5.2337 5.2565 5.2670 5.2814 5.3119
5.3262
5.3638 5.3749 5.3983 5.4098 5.4393 5.4574 5.4905 5.5152
5.5432
5.5542 5.5703 5.5867 5.6316 5.6450 5.6596 5.6984 5.7241
5.7300
5.7444 5.7553 5.7745 5.7902 5.8115 5.8231 5.8374 5.8429
5.8754
5.9176 5.9328 5.9666 5.9891 6.0065 6.0134 6.0355 6.0788
6.0943
6.1066 6.1101 6.1468 6.1532 6.1726 6.1802 6.2016 6.2280
6.2450
6.2657 6.2893 6.2964 6.3113 6.3412 6.3686 6.3906 6.4064
6.4334
6.4400 6.4627 6.4843 6.5134 6.5480 6.5575 6.5604 6.5793
6.5998
6.6179 6.6429 6.6694 6.7003 6.7235 6.7376 6.7592 6.7738
6.8029
6.8240 6.8348 6.8710 6.8927 6.9234 6.9403 6.9492 6.9698
6.9895
7.0078 7.0255 7.0342 7.0581 7.0852 7.1145 7.1381 7.1601
7.1780
7.1902 7.2139 7.2341 7.2529 7.2682 7.2742 7.3018 7.3342
7.3623
7.3790 7.4037 7.4195 7.4362 7.4529 7.4789 7.4961 7.5155
7.5326
7.5516 7.5661 7.5814 7.6067 7.6193 7.6336 7.6435 7.6532
7.6850
7.7166 7.7259 7.7567
Writing out eigenvalues/vectors for ikpt= 8.
Occupation numbers for ikpt= 8:
8 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
0.0000 0.0000 0.0000
-P-0000
-P-0000 k-point 9
Eigenvalues in Hartrees for ikpt= 9:
9 -0.4690 -0.4646 -0.4645 -0.4629 -0.4616 -0.3341 -0.0907 -0.0023
0.0046
0.1554 0.2057 0.3288 0.3456 0.4092 0.4942 0.5610 0.6209
0.6601
0.6900 0.7058 0.7164 0.8253 0.8639 0.9599 1.0117 1.0742
1.1571
1.1582 1.1892 1.1934 1.3033 1.3345 1.3405 1.4062 1.4376
1.5037
1.5377 1.5465 1.5719 1.5827 1.6130 1.6472 1.6823 1.7137
1.7426
1.7541 1.8023 1.8373 1.8965 1.9004 1.9265 2.0175 2.0283
2.0539
2.0606 2.1634 2.1777 2.1954 2.2432 2.2616 2.2982 2.3398
2.3649
2.3907 2.4075 2.5007 2.5362 2.5646 2.5932 2.6236 2.6375
2.6395
2.6635 2.6873 2.6988 2.7386 2.7775 2.7811 2.8197 2.8319
2.8674
rank 0 in job 3 localhost.localdomain_41152 caused collective abort of all
ranks
exit status of rank 0: killed by signal 11
- [abinit-forum] Need helps on GW calculations, ธนูสิทธิ์ บุรินทร์ประโคน, 05/02/2008
- Re: [abinit-forum] Need helps on GW calculations, D. R. Hamann, 05/02/2008
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