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Re:RE : [abinit-forum] parallel calculation for GWA


Chronological Thread 
  • From: mailoliver <mailoliver@163.com>
  • To: forum@abinit.org
  • Subject: Re:RE : [abinit-forum] parallel calculation for GWA
  • Date: Tue, 7 Oct 2008 11:12:35 +0800 (CST)
 Dear Fabien:
 
I use abinis to calculate beta-SiC 64 atoms supercell with cubic structure and only one kpoint(0 0 0).But it still could not write complete KSS file. And there are message:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC        Routine            Line        Source
abinis             0816FACF  Unknown               Unknown  Unknown
abinis             0812C955  Unknown               Unknown  Unknown
abinis             080A3236  Unknown               Unknown  Unknown
abinis             0805E230  Unknown               Unknown  Unknown
abinis             08052E51  Unknown               Unknown  Unknown
abinis             0804BA45  Unknown               Unknown  Unknown
abinis             08049A4A  Unknown               Unknown  Unknown
libc.so.6          555F0E80  Unknown               Unknown  Unknown
abinis             08049971  Unknown               Unknown  Unknown
 
Input and log files are in attachment. Could you give me more advice?
 
Best
 
Tieyu 

 
 
 
 

在2008-10-05，"BRUNEVAL Fabien 201177" <fabien.bruneval@cea.fr> 写道：
>Dear Tieyu,
>
>Good that you could reproduce the published numbers!
>You should know that, by now, the production of KSS files is not compatible with the parallelism over bands and FFTs.
>In principle, you can generate the KSS file using only the "old" parallelisation over k-points. So I would advise to remove from your input file all the keywords related to fft_opt_lob, nbdblock etc...
>
>By the way, your k-point grid is not regular? or your supercell is not cubic?
>
>Bye.
>
>Fabien
>
>
>
>-------- Message d'origine--------
>De: mailoliver@163.com [mailto:mailoliver@163.com]
>Date: dim. 10/5/2008 11:15
>À: forum@abinit.org
>Objet : [abinit-forum] parallel calculation for GWA
> 
>Dear all:
>
>I try to repeat the GWA results of beta-SiC in PRB 78, 085125 (2008). I can get
>the similar results for the system, which include only two atoms. But when I
>try to run supercell with 64 atoms, I could not get KSS file. I find the
>processes are static.  Is the file too large, and ifort could not write it? Or
>maybe I make som mistakes.
>
>Best,
>
>
>Tieyu  
>
>I compile abinit-5.6.0 with mpich-ifort.9.0, and run abinip with 8 processors.
>
>
>my input file:
>*******************************************
>ndtset	   3
>
># Dataset1: usual self-consistent ground-state calculation
># Definition of the k-point grid
>kptopt1  1	      # Option for the automatic generation of k points,
>ngkpt1	 8 8 1
>nshiftk1 1
>shiftk1  0. 0. 0.  # These shifts will be the same for all grids
># Definition of the SCF procedure
>toldfe1  1.0d-6    # Will stop when this tolerance is achieved on total energy
>prtden1  1	   # Print out density
>
># Dataset2: calculation of kss file
># Definition of k-points
>kptopt2  0		# K-points will be provided
>nkpt2	 1		# Take only 1 k-point:
>kpt2	 0.0  0.0  0.0	# the Gamma point
>istwfk2  1		# Option needed for special k-points like Gamma
># Definition of the SCF procedure
>iscf2	 -2		# Non self-consistent calculation
>getden2  1	       # Read previous density file
>tolwfr2  1.0d-16	# Still get it converged
>nband2	 280
>
># Definition of parameters for the calculation of the kss file
>nbandkss2  480	    # Number of bands in KSS file (the maximum possible)
>wfoptalg2 4
>nbdblock2 8
>fft_opt_lob2 2
>fftalg2 401
>
># Dataset3: Calculation of the screening (epsilon^-1 matrix)
>optdriver3  3
>getkss3     -1
>nband3	    480
>ecutwfn3    3.6
>ecuteps3    6.0
>ppmfrq3    16.7 eV
>gwpara3    2
>.........
>


[广告] 特惠尝必胜客26道新品 ABINIT

Give name for formatted input file:
tgw1_2.in
Give name for formatted output file:
tgw1_2.out
Give root name for generic input files:
testi
Give root name for generic output files:
testo
Give root name for generic temporary files:
test

.Version 5.6.0 of ABINIT
.(sequential version, prepared for a x86_64_linux_intel9.1 computer)

.Copyright (C) 1998-2008 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 : Tue 7 Oct 2008.

- input file -> tgw1_2.in
- output file -> tgw1_2.out
- root for input files -> testi
- root for output files -> testo

instrng : 137 lines of input have been read

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is
/home/ccmg/lty/work/abinit/pps/06-C.LDA.fhi
read the values zionpsp= 4.0 , pspcod= 6 , lmax= 3

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is
/home/ccmg/lty/work/abinit/pps/14-Si.LDA.fhi
read the values zionpsp= 4.0 , pspcod= 6 , lmax= 3

iofn2 : deduce mpsang = 4, n1xccc = 0.

invars1m : enter jdtset= 1
ingeo : takes atomic coordinates from input array xred

symanal : COMMENT -
The Bravais lattice determined only from the primitive
vectors, bravais(1)= 7, is more symmetric
than the real one, iholohedry= 3, obtained by taking into
account the atomic positions.
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 2-axis
symplanes : the symmetry operation no. 3 is a mirror plane
symplanes : the symmetry operation no. 4 is a mirror plane
symspgr : spgroup= 25 Pm m 2 (=C2v^1)
getkgrid : length of smallest supercell vector (bohr)= 1.628836E+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= 1 and mkmem = 1, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 1 and mkqmem = 1, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 1 and mk1mem = 1, ground state wf handled in
core.
invars1 : w90nplot= 0

invars1m : enter jdtset= 2
ingeo : takes atomic coordinates from input array xred

symanal : COMMENT -
The Bravais lattice determined only from the primitive
vectors, bravais(1)= 7, is more symmetric
than the real one, iholohedry= 3, obtained by taking into
account the atomic positions.
symspgr : the symmetry operation no. 1 is the identity
symaxes : the symmetry operation no. 2 is a 2-axis
symplanes : the symmetry operation no. 3 is a mirror plane
symplanes : the symmetry operation no. 4 is a mirror plane
symspgr : spgroup= 25 Pm m 2 (=C2v^1)
inkpts: Sum of 1 k point weights is 1.000000

inkpts : istwfk preprocessed, gives following first values (max. 6): 2
invars1: mkmem undefined in the input file. Use default mkmem = nkpt
invars1: With nkpt_me= 1 and mkmem = 1, ground state wf handled in
core.
invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
invars1: With nkpt_me= 1 and mkqmem = 1, ground state wf handled in
core.
invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
invars1: With nkpt_me= 1 and mk1mem = 1, ground state wf handled in
core.
invars1 : w90nplot= 0

DATASET 1 : space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
getkgrid : length of smallest supercell vector (bohr)= 1.628836E+01
Simple Lattice Grid
symkpt : found identity, with number 1

inkpts : istwfk preprocessed, gives following first values (max. 6): 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 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 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
For input ecut= 4.000000E+01 best grid ngfft= 96 96 96
max ecut= 4.285461E+01
getng: value of mgfft= 96 and nfft= 884736
getng: values of ngfft(4),ngfft(5),ngfft(6) 97 97 96
getmpw: optimal value of mpw= 52179

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 1.
intxc = 0 ionmov = 0 iscf = -2 xclevel =
1
lmnmax = 4 lnmax = 4 mband = 200 mffmem =
1
P mgfft = 96 mkmem = 1 mpssoang= 4 mpw =
52179
mqgrid = 3001 natom = 64 nfft = 884736 nkpt =
1
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 2 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 312.768 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 159.240 Mbytes ; DEN or POT disk file : 6.752 Mbytes.
================================================================================

Biggest array : cg(disk), with 159.2397 MBytes.
memana : allocated an array of 159.240 Mbytes, for testing purposes.
memana : allocated 312.768 Mbytes, for testing purposes.
The job will continue.

DATASET 2 : space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
inkpts: Sum of 1 k point weights is 1.000000

inkpts : istwfk preprocessed, gives following first values (max. 6): 2
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 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 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
For input ecut= 4.000000E+01 best grid ngfft= 96 96 96
max ecut= 4.285461E+01
getng: value of mgfft= 96 and nfft= 884736
getng: values of ngfft(4),ngfft(5),ngfft(6) 97 97 96
getmpw: optimal value of mpw= 26090

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 2.
intxc = 0 ionmov = 0 iscf = 5 xclevel =
1
lmnmax = 4 lnmax = 4 mband = 200 mffmem =
1
P mgfft = 96 mkmem = 1 mpssoang= 4 mpw =
26090
mqgrid = 3001 natom = 64 nfft = 884736 nkpt =
1
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 2 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 289.902 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 79.622 Mbytes ; DEN or POT disk file : 6.752 Mbytes.
================================================================================

Biggest array : cg(disk), with 79.6224 MBytes.
memana : allocated an array of 79.622 Mbytes, for testing purposes.
memana : allocated 289.902 Mbytes, for testing purposes.
The job will continue.
-outvars: echo values of preprocessed input variables --------
acell 1.6288359697E+01 1.6288359697E+01 1.6288359697E+01 Bohr
amu 1.20110000E+01 2.80855000E+01
awtr1 0
awtr2 1
diemac 1.20000000E+01
ecut 4.00000000E+01 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 6.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 6.00000000E+00 Hartree
getden1 1
getden2 0
getkss1 0
getkss2 1
iscf1 -2
iscf2 5
istwfk1 1
istwfk2 2
ixc 7
jdtset 1 2
kptrlen1 1.62883597E+01
kptrlen2 2.00000000E+01
kptopt1 1
kptopt2 0
kptrlatt 1 0 0 0 1 0 0 0 1
P mkmem 1
natom 64
nband 200
nbdbuf1 2
nbdbuf2 0
ndtset 2
ngfft 96 96 96
nkpt 1
nstep 100
nsym 2
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 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 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 3
gwcomp1 0
gwcomp2 1
spgroup 25
symmorphi 0
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
tolwfr 1.00000000E-16
typat 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 2 2 2 2 2 2 2 2
2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2
2 2 2 2
xangst 1.0774285896E+00 1.0774285896E+00 1.0774285896E+00
1.0774285896E+00 1.0774285896E+00 5.3871429482E+00
1.0774285896E+00 5.3871429482E+00 1.0774285896E+00
1.0774285896E+00 5.3871429482E+00 5.3871429482E+00
5.3871429482E+00 1.0774285896E+00 1.0774285896E+00
5.3871429482E+00 1.0774285896E+00 5.3871429482E+00
5.3871429482E+00 5.3871429482E+00 1.0774285896E+00
5.3871429482E+00 5.3871429482E+00 5.3871429482E+00
3.2322857689E+00 3.2322857689E+00 1.0774285896E+00
3.2322857689E+00 3.2322857689E+00 5.3871429482E+00
3.2322857689E+00 7.5420001274E+00 1.0774285896E+00
3.2322857689E+00 7.5420001274E+00 5.3871429482E+00
7.5420001274E+00 3.2322857689E+00 1.0774285896E+00
7.5420001274E+00 3.2322857689E+00 5.3871429482E+00
7.5420001274E+00 7.5420001274E+00 1.0774285896E+00
7.5420001274E+00 7.5420001274E+00 5.3871429482E+00
3.2322857689E+00 1.0774285896E+00 3.2322857689E+00
3.2322857689E+00 1.0774285896E+00 7.5420001274E+00
3.2322857689E+00 5.3871429482E+00 3.2322857689E+00
3.2322857689E+00 5.3871429482E+00 7.5420001274E+00
7.5420001274E+00 1.0774285896E+00 3.2322857689E+00
7.5420001274E+00 1.0774285896E+00 7.5420001274E+00
7.5420001274E+00 5.3871429482E+00 3.2322857689E+00
7.5420001274E+00 5.3871429482E+00 7.5420001274E+00
1.0774285896E+00 3.2322857689E+00 3.2322857689E+00
1.0774285896E+00 3.2322857689E+00 7.5420001274E+00
1.0774285896E+00 7.5420001274E+00 3.2322857689E+00
1.0774285896E+00 7.5420001274E+00 7.5420001274E+00
5.3871429482E+00 3.2322857689E+00 3.2322857689E+00
5.3871429482E+00 3.2322857689E+00 7.5420001274E+00
5.3871429482E+00 7.5420001274E+00 3.2322857689E+00
5.3871429482E+00 7.5420001274E+00 7.5420001274E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 4.3097143585E+00
0.0000000000E+00 4.3097143585E+00 0.0000000000E+00
0.0000000000E+00 4.3097143585E+00 4.3097143585E+00
4.3097143585E+00 0.0000000000E+00 0.0000000000E+00
4.3097143585E+00 0.0000000000E+00 4.3097143585E+00
4.3097143585E+00 4.3097143585E+00 0.0000000000E+00
4.3097143585E+00 4.3097143585E+00 4.3097143585E+00
0.0000000000E+00 2.1548571793E+00 2.1548571793E+00
0.0000000000E+00 2.1548571793E+00 6.4645715378E+00
0.0000000000E+00 6.4645715378E+00 2.1548571793E+00
0.0000000000E+00 6.4645715378E+00 6.4645715378E+00
4.3097143585E+00 2.1548571793E+00 2.1548571793E+00
4.3097143585E+00 2.1548571793E+00 6.4645715378E+00
4.3097143585E+00 6.4645715378E+00 2.1548571793E+00
4.3097143585E+00 6.4645715378E+00 6.4645715378E+00
2.1548571793E+00 0.0000000000E+00 2.1548571793E+00
2.1548571793E+00 0.0000000000E+00 6.4645715378E+00
2.1548571793E+00 4.3097143585E+00 2.1548571793E+00
2.1548571793E+00 4.3097143585E+00 6.4645715378E+00
6.4645715378E+00 0.0000000000E+00 2.1548571793E+00
6.4645715378E+00 0.0000000000E+00 6.4645715378E+00
6.4645715378E+00 4.3097143585E+00 2.1548571793E+00
6.4645715378E+00 4.3097143585E+00 6.4645715378E+00
2.1548571793E+00 2.1548571793E+00 0.0000000000E+00
2.1548571793E+00 2.1548571793E+00 4.3097143585E+00
2.1548571793E+00 6.4645715378E+00 0.0000000000E+00
2.1548571793E+00 6.4645715378E+00 4.3097143585E+00
6.4645715378E+00 2.1548571793E+00 0.0000000000E+00
6.4645715378E+00 2.1548571793E+00 4.3097143585E+00
6.4645715378E+00 6.4645715378E+00 0.0000000000E+00
6.4645715378E+00 6.4645715378E+00 4.3105763014E+00
xcart 2.0360449622E+00 2.0360449622E+00 2.0360449622E+00
2.0360449622E+00 2.0360449622E+00 1.0180224811E+01
2.0360449622E+00 1.0180224811E+01 2.0360449622E+00
2.0360449622E+00 1.0180224811E+01 1.0180224811E+01
1.0180224811E+01 2.0360449622E+00 2.0360449622E+00
1.0180224811E+01 2.0360449622E+00 1.0180224811E+01
1.0180224811E+01 1.0180224811E+01 2.0360449622E+00
1.0180224811E+01 1.0180224811E+01 1.0180224811E+01
6.1081348865E+00 6.1081348865E+00 2.0360449622E+00
6.1081348865E+00 6.1081348865E+00 1.0180224811E+01
6.1081348865E+00 1.4252314735E+01 2.0360449622E+00
6.1081348865E+00 1.4252314735E+01 1.0180224811E+01
1.4252314735E+01 6.1081348865E+00 2.0360449622E+00
1.4252314735E+01 6.1081348865E+00 1.0180224811E+01
1.4252314735E+01 1.4252314735E+01 2.0360449622E+00
1.4252314735E+01 1.4252314735E+01 1.0180224811E+01
6.1081348865E+00 2.0360449622E+00 6.1081348865E+00
6.1081348865E+00 2.0360449622E+00 1.4252314735E+01
6.1081348865E+00 1.0180224811E+01 6.1081348865E+00
6.1081348865E+00 1.0180224811E+01 1.4252314735E+01
1.4252314735E+01 2.0360449622E+00 6.1081348865E+00
1.4252314735E+01 2.0360449622E+00 1.4252314735E+01
1.4252314735E+01 1.0180224811E+01 6.1081348865E+00
1.4252314735E+01 1.0180224811E+01 1.4252314735E+01
2.0360449622E+00 6.1081348865E+00 6.1081348865E+00
2.0360449622E+00 6.1081348865E+00 1.4252314735E+01
2.0360449622E+00 1.4252314735E+01 6.1081348865E+00
2.0360449622E+00 1.4252314735E+01 1.4252314735E+01
1.0180224811E+01 6.1081348865E+00 6.1081348865E+00
1.0180224811E+01 6.1081348865E+00 1.4252314735E+01
1.0180224811E+01 1.4252314735E+01 6.1081348865E+00
1.0180224811E+01 1.4252314735E+01 1.4252314735E+01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 8.1441798486E+00
0.0000000000E+00 8.1441798486E+00 0.0000000000E+00
0.0000000000E+00 8.1441798486E+00 8.1441798486E+00
8.1441798486E+00 0.0000000000E+00 0.0000000000E+00
8.1441798486E+00 0.0000000000E+00 8.1441798486E+00
8.1441798486E+00 8.1441798486E+00 0.0000000000E+00
8.1441798486E+00 8.1441798486E+00 8.1441798486E+00
0.0000000000E+00 4.0720899243E+00 4.0720899243E+00
0.0000000000E+00 4.0720899243E+00 1.2216269773E+01
0.0000000000E+00 1.2216269773E+01 4.0720899243E+00
0.0000000000E+00 1.2216269773E+01 1.2216269773E+01
8.1441798486E+00 4.0720899243E+00 4.0720899243E+00
8.1441798486E+00 4.0720899243E+00 1.2216269773E+01
8.1441798486E+00 1.2216269773E+01 4.0720899243E+00
8.1441798486E+00 1.2216269773E+01 1.2216269773E+01
4.0720899243E+00 0.0000000000E+00 4.0720899243E+00
4.0720899243E+00 0.0000000000E+00 1.2216269773E+01
4.0720899243E+00 8.1441798486E+00 4.0720899243E+00
4.0720899243E+00 8.1441798486E+00 1.2216269773E+01
1.2216269773E+01 0.0000000000E+00 4.0720899243E+00
1.2216269773E+01 0.0000000000E+00 1.2216269773E+01
1.2216269773E+01 8.1441798486E+00 4.0720899243E+00
1.2216269773E+01 8.1441798486E+00 1.2216269773E+01
4.0720899243E+00 4.0720899243E+00 0.0000000000E+00
4.0720899243E+00 4.0720899243E+00 8.1441798486E+00
4.0720899243E+00 1.2216269773E+01 0.0000000000E+00
4.0720899243E+00 1.2216269773E+01 8.1441798486E+00
1.2216269773E+01 4.0720899243E+00 0.0000000000E+00
1.2216269773E+01 4.0720899243E+00 8.1441798486E+00
1.2216269773E+01 1.2216269773E+01 0.0000000000E+00
1.2216269773E+01 1.2216269773E+01 8.1458086846E+00
xred 1.2500000000E-01 1.2500000000E-01 1.2500000000E-01
1.2500000000E-01 1.2500000000E-01 6.2500000000E-01
1.2500000000E-01 6.2500000000E-01 1.2500000000E-01
1.2500000000E-01 6.2500000000E-01 6.2500000000E-01
6.2500000000E-01 1.2500000000E-01 1.2500000000E-01
6.2500000000E-01 1.2500000000E-01 6.2500000000E-01
6.2500000000E-01 6.2500000000E-01 1.2500000000E-01
6.2500000000E-01 6.2500000000E-01 6.2500000000E-01
3.7500000000E-01 3.7500000000E-01 1.2500000000E-01
3.7500000000E-01 3.7500000000E-01 6.2500000000E-01
3.7500000000E-01 8.7500000000E-01 1.2500000000E-01
3.7500000000E-01 8.7500000000E-01 6.2500000000E-01
8.7500000000E-01 3.7500000000E-01 1.2500000000E-01
8.7500000000E-01 3.7500000000E-01 6.2500000000E-01
8.7500000000E-01 8.7500000000E-01 1.2500000000E-01
8.7500000000E-01 8.7500000000E-01 6.2500000000E-01
3.7500000000E-01 1.2500000000E-01 3.7500000000E-01
3.7500000000E-01 1.2500000000E-01 8.7500000000E-01
3.7500000000E-01 6.2500000000E-01 3.7500000000E-01
3.7500000000E-01 6.2500000000E-01 8.7500000000E-01
8.7500000000E-01 1.2500000000E-01 3.7500000000E-01
8.7500000000E-01 1.2500000000E-01 8.7500000000E-01
8.7500000000E-01 6.2500000000E-01 3.7500000000E-01
8.7500000000E-01 6.2500000000E-01 8.7500000000E-01
1.2500000000E-01 3.7500000000E-01 3.7500000000E-01
1.2500000000E-01 3.7500000000E-01 8.7500000000E-01
1.2500000000E-01 8.7500000000E-01 3.7500000000E-01
1.2500000000E-01 8.7500000000E-01 8.7500000000E-01
6.2500000000E-01 3.7500000000E-01 3.7500000000E-01
6.2500000000E-01 3.7500000000E-01 8.7500000000E-01
6.2500000000E-01 8.7500000000E-01 3.7500000000E-01
6.2500000000E-01 8.7500000000E-01 8.7500000000E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 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 2.5000000000E-01 2.5000000000E-01
0.0000000000E+00 2.5000000000E-01 7.5000000000E-01
0.0000000000E+00 7.5000000000E-01 2.5000000000E-01
0.0000000000E+00 7.5000000000E-01 7.5000000000E-01
5.0000000000E-01 2.5000000000E-01 2.5000000000E-01
5.0000000000E-01 2.5000000000E-01 7.5000000000E-01
5.0000000000E-01 7.5000000000E-01 2.5000000000E-01
5.0000000000E-01 7.5000000000E-01 7.5000000000E-01
2.5000000000E-01 0.0000000000E+00 2.5000000000E-01
2.5000000000E-01 0.0000000000E+00 7.5000000000E-01
2.5000000000E-01 5.0000000000E-01 2.5000000000E-01
2.5000000000E-01 5.0000000000E-01 7.5000000000E-01
7.5000000000E-01 0.0000000000E+00 2.5000000000E-01
7.5000000000E-01 0.0000000000E+00 7.5000000000E-01
7.5000000000E-01 5.0000000000E-01 2.5000000000E-01
7.5000000000E-01 5.0000000000E-01 7.5000000000E-01
2.5000000000E-01 2.5000000000E-01 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 5.0000000000E-01
2.5000000000E-01 7.5000000000E-01 0.0000000000E+00
2.5000000000E-01 7.5000000000E-01 5.0000000000E-01
7.5000000000E-01 2.5000000000E-01 0.0000000000E+00
7.5000000000E-01 2.5000000000E-01 5.0000000000E-01
7.5000000000E-01 7.5000000000E-01 0.0000000000E+00
7.5000000000E-01 7.5000000000E-01 5.0010000000E-01
znucl 6.00000 14.00000

================================================================================

chkinp: machine precision is 2.2204460492503131E-16

chkinp: Checking input parameters for consistency, jdtset= 1.

chkinp: Checking input parameters for consistency, jdtset= 2.

================================================================================
== DATASET 1
==================================================================

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 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 : getden/=0, take file _DEN from output of DATASET 1.


getdim_nloc : deduce lmnmax = 16, lnmax = 4,
lmnmaxso= 16, lnmaxso= 4.
Unit cell volume ucvol= 4.3214755E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 96 96 96
ecut(hartree)= 40.000 => boxcut(ratio)= 2.07014
- pspatm: opening atomic psp file
/home/ccmg/lty/work/abinit/pps/06-C.LDA.fhi
carbon, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang
(1992), l= 2 local
6.00000 4.00000 21003 znucl, zion, pspdat
6 7 3 2 461 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 2.67326544
--- l ekb(1:nproj) -->
0 3.126878
1 -1.683997
3 -2.150385
pspatm: atomic psp has been read and splines computed

- pspatm: opening atomic psp file
/home/ccmg/lty/work/abinit/pps/14-Si.LDA.fhi
silicon, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang
(1992), l= 2 local
14.00000 4.00000 21003 znucl, zion, pspdat
6 7 3 2 495 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= -1.09879859
--- l ekb(1:nproj) -->
0 3.561079
1 1.887246
3 -1.290084
pspatm: atomic psp has been read and splines computed

1.28980324E+04 ecore*ucvol(ha*bohr**3)
wfconv: 200 bands initialized randomly with npw= 52179, for ikpt= 1

symatm: atom number 1 is reached starting at atom
1 1
symatm: atom number 2 is reached starting at atom
2 2
symatm: atom number 3 is reached starting at atom
3 5
symatm: atom number 4 is reached starting at atom
4 6
symatm: atom number 5 is reached starting at atom
5 3
symatm: atom number 6 is reached starting at atom
6 4
symatm: atom number 7 is reached starting at atom
7 7
symatm: atom number 8 is reached starting at atom
8 8
symatm: atom number 9 is reached starting at atom
9 9
symatm: atom number 10 is reached starting at atom
10 10
symatm: atom number 11 is reached starting at atom
11 13
symatm: atom number 12 is reached starting at atom
12 14
symatm: atom number 13 is reached starting at atom
13 11
symatm: atom number 14 is reached starting at atom
14 12
symatm: atom number 15 is reached starting at atom
15 15
symatm: atom number 16 is reached starting at atom
16 16
symatm: atom number 17 is reached starting at atom
17 25
symatm: atom number 18 is reached starting at atom
18 26
symatm: atom number 19 is reached starting at atom
19 29
symatm: atom number 20 is reached starting at atom
20 30
symatm: atom number 21 is reached starting at atom
21 27
symatm: atom number 22 is reached starting at atom
22 28
symatm: atom number 23 is reached starting at atom
23 31
symatm: atom number 24 is reached starting at atom
24 32
symatm: atom number 25 is reached starting at atom
25 17
symatm: atom number 26 is reached starting at atom
26 18
symatm: atom number 27 is reached starting at atom
27 21
symatm: atom number 28 is reached starting at atom
28 22
symatm: atom number 29 is reached starting at atom
29 19
symatm: atom number 30 is reached starting at atom
30 20
symatm: atom number 31 is reached starting at atom
31 23
symatm: atom number 32 is reached starting at atom
32 24
symatm: atom number 33 is reached starting at atom
33 33
symatm: atom number 34 is reached starting at atom
34 34
symatm: atom number 35 is reached starting at atom
35 37
symatm: atom number 36 is reached starting at atom
36 38
symatm: atom number 37 is reached starting at atom
37 35
symatm: atom number 38 is reached starting at atom
38 36
symatm: atom number 39 is reached starting at atom
39 39
symatm: atom number 40 is reached starting at atom
40 40
symatm: atom number 41 is reached starting at atom
41 49
symatm: atom number 42 is reached starting at atom
42 50
symatm: atom number 43 is reached starting at atom
43 53
symatm: atom number 44 is reached starting at atom
44 54
symatm: atom number 45 is reached starting at atom
45 51
symatm: atom number 46 is reached starting at atom
46 52
symatm: atom number 47 is reached starting at atom
47 55
symatm: atom number 48 is reached starting at atom
48 56
symatm: atom number 49 is reached starting at atom
49 41
symatm: atom number 50 is reached starting at atom
50 42
symatm: atom number 51 is reached starting at atom
51 45
symatm: atom number 52 is reached starting at atom
52 46
symatm: atom number 53 is reached starting at atom
53 43
symatm: atom number 54 is reached starting at atom
54 44
symatm: atom number 55 is reached starting at atom
55 47
symatm: atom number 56 is reached starting at atom
56 48
symatm: atom number 57 is reached starting at atom
57 57
symatm: atom number 58 is reached starting at atom
58 58
symatm: atom number 59 is reached starting at atom
59 61
symatm: atom number 60 is reached starting at atom
60 62
symatm: atom number 61 is reached starting at atom
61 59
symatm: atom number 62 is reached starting at atom
62 60
symatm: atom number 63 is reached starting at atom
63 63
symatm: atom number 64 is reached starting at atom
64 64
ioarr: reading density data
ioarr: file name is testo_DS1_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 5.6.0 | ABINIT code version 5.6.0
. date 20081007 bantot 200 natom 64 | date 20081006 bantot 200 natom
64
nkpt 1 nsym 2 ngfft 96, 96, 96 | nkpt 1 nsym 2 ngfft 96, 96,
96
ntypat 2 ecut_eff 40.0000000 | ntypat 2 ecut_eff 40.0000000
usepaw 0 | usepaw 0
usewvl 0 | usewvl 0
rprimd: | rprimd:
16.2883597 0.0000000 0.0000000 | 16.2883597 0.0000000
0.0000000
0.0000000 16.2883597 0.0000000 | 0.0000000 16.2883597
0.0000000
0.0000000 0.0000000 16.2883597 | 0.0000000 0.0000000
16.2883597
nband: | nband:
200 | 200
symafm: | symafm:
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 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1
typat: | typat:
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
1 1 1 1 1 1 1 1 2 2 2 2 | 1 1 1 1 1 1 1 1 2 2 2
2
2 2 2 2 2 2 2 2 2 2 2 2 | 2 2 2 2 2 2 2 2 2 2 2
2
2 2 2 2 2 2 2 2 2 2 2 2 | 2 2 2 2 2 2 2 2 2 2 2
2
2 2 2 2 | 2 2 2 2
so_psp : | so_psp :
1 1 | 1 1
istwfk: | istwfk:
1 | 1
kpt: | kpt:
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
wtk: | wtk:
1.000 | 1.000
occ: | occ:
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0
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
znucl: | znucl:
6.00 14.00 | 6.00 14.00
pseudopotential atom type 1: | pseudopotential atom type 1:
pspso 0 pspxc 7 | pspso 0 pspxc 7
pspdat 21003 pspcod 6 zion 4.0 | pspdat 21003 pspcod 6 zion
4.0
pseudopotential atom type 2: | pseudopotential atom type 2:
pspso 0 pspxc 7 | pspso 0 pspxc 7
pspdat 21003 pspcod 6 zion 4.0 | pspdat 21003 pspcod 6 zion
4.0
xred: | xred:
0.1250000 0.1250000 0.1250000 | 0.1250000 0.1250000
0.1250000
0.1250000 0.1250000 0.6250000 | 0.1250000 0.1250000
0.6250000
0.1250000 0.6250000 0.1250000 | 0.1250000 0.6250000
0.1250000
0.1250000 0.6250000 0.6250000 | 0.1250000 0.6250000
0.6250000
0.6250000 0.1250000 0.1250000 | 0.6250000 0.1250000
0.1250000
0.6250000 0.1250000 0.6250000 | 0.6250000 0.1250000
0.6250000
0.6250000 0.6250000 0.1250000 | 0.6250000 0.6250000
0.1250000
0.6250000 0.6250000 0.6250000 | 0.6250000 0.6250000
0.6250000
0.3750000 0.3750000 0.1250000 | 0.3750000 0.3750000
0.1250000
0.3750000 0.3750000 0.6250000 | 0.3750000 0.3750000
0.6250000
0.3750000 0.8750000 0.1250000 | 0.3750000 0.8750000
0.1250000
0.3750000 0.8750000 0.6250000 | 0.3750000 0.8750000
0.6250000
0.8750000 0.3750000 0.1250000 | 0.8750000 0.3750000
0.1250000
0.8750000 0.3750000 0.6250000 | 0.8750000 0.3750000
0.6250000
0.8750000 0.8750000 0.1250000 | 0.8750000 0.8750000
0.1250000
0.8750000 0.8750000 0.6250000 | 0.8750000 0.8750000
0.6250000
0.3750000 0.1250000 0.3750000 | 0.3750000 0.1250000
0.3750000
0.3750000 0.1250000 0.8750000 | 0.3750000 0.1250000
0.8750000
0.3750000 0.6250000 0.3750000 | 0.3750000 0.6250000
0.3750000
0.3750000 0.6250000 0.8750000 | 0.3750000 0.6250000
0.8750000
0.8750000 0.1250000 0.3750000 | 0.8750000 0.1250000
0.3750000
0.8750000 0.1250000 0.8750000 | 0.8750000 0.1250000
0.8750000
0.8750000 0.6250000 0.3750000 | 0.8750000 0.6250000
0.3750000
0.8750000 0.6250000 0.8750000 | 0.8750000 0.6250000
0.8750000
0.1250000 0.3750000 0.3750000 | 0.1250000 0.3750000
0.3750000
0.1250000 0.3750000 0.8750000 | 0.1250000 0.3750000
0.8750000
0.1250000 0.8750000 0.3750000 | 0.1250000 0.8750000
0.3750000
0.1250000 0.8750000 0.8750000 | 0.1250000 0.8750000
0.8750000
0.6250000 0.3750000 0.3750000 | 0.6250000 0.3750000
0.3750000
0.6250000 0.3750000 0.8750000 | 0.6250000 0.3750000
0.8750000
0.6250000 0.8750000 0.3750000 | 0.6250000 0.8750000
0.3750000
0.6250000 0.8750000 0.8750000 | 0.6250000 0.8750000
0.8750000
0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000
0.5000000
0.0000000 0.5000000 0.0000000 | 0.0000000 0.5000000
0.0000000
0.0000000 0.5000000 0.5000000 | 0.0000000 0.5000000
0.5000000
0.5000000 0.0000000 0.0000000 | 0.5000000 0.0000000
0.0000000
0.5000000 0.0000000 0.5000000 | 0.5000000 0.0000000
0.5000000
0.5000000 0.5000000 0.0000000 | 0.5000000 0.5000000
0.0000000
0.5000000 0.5000000 0.5000000 | 0.5000000 0.5000000
0.5000000
0.0000000 0.2500000 0.2500000 | 0.0000000 0.2500000
0.2500000
0.0000000 0.2500000 0.7500000 | 0.0000000 0.2500000
0.7500000
0.0000000 0.7500000 0.2500000 | 0.0000000 0.7500000
0.2500000
0.0000000 0.7500000 0.7500000 | 0.0000000 0.7500000
0.7500000
0.5000000 0.2500000 0.2500000 | 0.5000000 0.2500000
0.2500000
0.5000000 0.2500000 0.7500000 | 0.5000000 0.2500000
0.7500000
0.5000000 0.7500000 0.2500000 | 0.5000000 0.7500000
0.2500000
0.5000000 0.7500000 0.7500000 | 0.5000000 0.7500000
0.7500000
0.2500000 0.0000000 0.2500000 | 0.2500000 0.0000000
0.2500000
0.2500000 0.0000000 0.7500000 | 0.2500000 0.0000000
0.7500000
0.2500000 0.5000000 0.2500000 | 0.2500000 0.5000000
0.2500000
0.2500000 0.5000000 0.7500000 | 0.2500000 0.5000000
0.7500000
0.7500000 0.0000000 0.2500000 | 0.7500000 0.0000000
0.2500000
0.7500000 0.0000000 0.7500000 | 0.7500000 0.0000000
0.7500000
0.7500000 0.5000000 0.2500000 | 0.7500000 0.5000000
0.2500000
0.7500000 0.5000000 0.7500000 | 0.7500000 0.5000000
0.7500000
0.2500000 0.2500000 0.0000000 | 0.2500000 0.2500000
0.0000000
0.2500000 0.2500000 0.5000000 | 0.2500000 0.2500000
0.5000000
0.2500000 0.7500000 0.0000000 | 0.2500000 0.7500000
0.0000000
0.2500000 0.7500000 0.5000000 | 0.2500000 0.7500000
0.5000000
0.7500000 0.2500000 0.0000000 | 0.7500000 0.2500000
0.0000000
0.7500000 0.2500000 0.5000000 | 0.7500000 0.2500000
0.5000000
0.7500000 0.7500000 0.0000000 | 0.7500000 0.7500000
0.0000000
0.7500000 0.7500000 0.5001000 | 0.7500000 0.7500000
0.5001000
hdr_check: Density/Potential file is OK for restart of calculation
================================================================================
ioarr: data read from disk file testo_DS1_DEN

================================================================================

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 96 96 96
ecut(hartree)= 40.000 => boxcut(ratio)= 2.07014

ewald : nr and ng are 3 and 15
vtorho : nnsclo_now=100, 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: 4.09E-01 3.37E-01 3.30E-01 3.34E-01 3.45E-01 3.60E-01 3.44E-01
3.37E-01
res: 3.41E-01 3.37E-01 3.19E-01 3.78E-01 3.07E-01 3.41E-01 3.39E-01
3.24E-01
res: 3.17E-01 3.42E-01 3.41E-01 3.64E-01 3.08E-01 3.25E-01 3.44E-01
3.14E-01
res: 3.05E-01 3.18E-01 2.80E-01 3.17E-01 3.02E-01 2.97E-01 3.08E-01
3.04E-01
res: 3.01E-01 3.03E-01 3.06E-01 3.11E-01 2.98E-01 2.73E-01 3.03E-01
2.73E-01
res: 2.96E-01 2.85E-01 2.82E-01 2.77E-01 2.89E-01 2.67E-01 2.89E-01
2.72E-01
res: 2.92E-01 2.77E-01 2.70E-01 3.06E-01 2.81E-01 2.76E-01 2.83E-01
2.63E-01
res: 2.53E-01 2.48E-01 3.01E-01 2.52E-01 2.86E-01 2.66E-01 2.67E-01
2.48E-01
res: 2.49E-01 2.62E-01 2.53E-01 2.62E-01 2.84E-01 2.45E-01 2.73E-01
2.51E-01
res: 2.42E-01 2.67E-01 2.78E-01 2.58E-01 2.65E-01 2.72E-01 2.38E-01
2.52E-01
res: 2.43E-01 2.33E-01 2.56E-01 2.49E-01 2.40E-01 2.44E-01 2.58E-01
2.42E-01
res: 2.56E-01 2.62E-01 2.53E-01 2.24E-01 2.56E-01 2.48E-01 2.35E-01
2.20E-01
res: 2.24E-01 2.04E-01 2.46E-01 2.29E-01 2.25E-01 2.22E-01 2.40E-01
2.31E-01
res: 2.43E-01 2.20E-01 2.24E-01 2.32E-01 2.25E-01 2.16E-01 2.18E-01
2.08E-01
res: 2.11E-01 2.18E-01 1.94E-01 2.03E-01 2.05E-01 2.18E-01 2.30E-01
1.99E-01
res: 1.97E-01 2.19E-01 1.87E-01 2.03E-01 1.87E-01 1.87E-01 1.96E-01
1.92E-01
res: 1.95E-01 1.96E-01 1.88E-01 2.09E-01 1.75E-01 1.89E-01 1.82E-01
1.77E-01
res: 1.67E-01 1.80E-01 1.71E-01 1.95E-01 1.68E-01 1.70E-01 1.56E-01
1.69E-01
res: 1.56E-01 1.62E-01 1.73E-01 1.68E-01 1.69E-01 1.65E-01 1.54E-01
1.56E-01
res: 1.60E-01 1.57E-01 1.39E-01 1.56E-01 1.37E-01 1.64E-01 1.58E-01
1.43E-01
res: 1.58E-01 1.48E-01 1.35E-01 1.50E-01 1.42E-01 1.54E-01 1.34E-01
1.49E-01
res: 1.43E-01 1.52E-01 1.34E-01 1.42E-01 1.25E-01 1.48E-01 1.47E-01
1.37E-01
res: 1.41E-01 1.26E-01 1.30E-01 1.39E-01 1.21E-01 1.30E-01 1.31E-01
1.27E-01
res: 1.29E-01 1.38E-01 1.24E-01 1.28E-01 1.23E-01 1.26E-01 1.20E-01
1.13E-01
res: 1.29E-01 1.27E-01 1.19E-01 1.21E-01 1.19E-01 1.18E-01 1.11E-01
1.08E-01
ene: -1.13E-01 -8.39E-02 -7.30E-02 -6.90E-02 -5.90E-02 -5.56E-02 -5.26E-02
-3.48E-02
ene: -3.20E-02 -2.82E-02 -2.54E-02 -2.29E-02 -1.94E-02 -1.45E-02 -1.26E-02
-1.00E-02
ene: -6.46E-03 -2.16E-03 3.24E-03 5.35E-03 1.16E-02 1.79E-02 2.41E-02
4.49E-02
ene: 4.58E-02 5.12E-02 5.67E-02 6.02E-02 6.39E-02 6.84E-02 7.19E-02
7.75E-02
ene: 9.45E-02 1.01E-01 1.04E-01 1.09E-01 1.22E-01 1.26E-01 1.30E-01
1.42E-01
ene: 1.48E-01 1.49E-01 1.55E-01 1.62E-01 1.65E-01 1.75E-01 1.78E-01
1.80E-01
ene: 1.81E-01 1.85E-01 1.88E-01 1.90E-01 1.93E-01 1.95E-01 1.98E-01
2.00E-01
ene: 2.03E-01 2.09E-01 2.11E-01 2.13E-01 2.15E-01 2.18E-01 2.20E-01
2.22E-01
ene: 2.25E-01 2.28E-01 2.31E-01 2.33E-01 2.34E-01 2.37E-01 2.38E-01
2.42E-01
ene: 2.44E-01 2.45E-01 2.47E-01 2.50E-01 2.53E-01 2.55E-01 2.58E-01
2.63E-01
ene: 2.66E-01 2.71E-01 2.73E-01 2.74E-01 2.79E-01 2.81E-01 2.85E-01
2.87E-01
ene: 2.90E-01 2.91E-01 2.97E-01 3.00E-01 3.04E-01 3.15E-01 3.18E-01
3.19E-01
ene: 3.24E-01 3.27E-01 3.28E-01 3.31E-01 3.32E-01 3.34E-01 3.37E-01
3.39E-01
ene: 3.45E-01 3.47E-01 3.48E-01 3.52E-01 3.56E-01 3.57E-01 3.60E-01
3.63E-01
ene: 3.65E-01 3.67E-01 3.67E-01 3.75E-01 3.77E-01 3.81E-01 3.83E-01
3.88E-01
ene: 3.90E-01 3.94E-01 4.01E-01 4.05E-01 4.15E-01 4.23E-01 4.29E-01
4.34E-01
ene: 4.45E-01 4.54E-01 4.65E-01 5.28E-01 5.37E-01 5.41E-01 5.44E-01
5.47E-01
ene: 5.50E-01 5.54E-01 5.59E-01 5.64E-01 5.84E-01 5.86E-01 5.90E-01
5.93E-01
ene: 5.95E-01 5.97E-01 5.99E-01 6.03E-01 6.06E-01 6.08E-01 6.11E-01
6.15E-01
ene: 6.17E-01 6.20E-01 6.26E-01 6.30E-01 6.35E-01 6.40E-01 6.42E-01
6.46E-01
ene: 6.50E-01 6.53E-01 6.61E-01 6.63E-01 6.69E-01 6.75E-01 6.83E-01
6.84E-01
ene: 6.88E-01 6.96E-01 7.01E-01 7.02E-01 7.07E-01 7.10E-01 7.18E-01
7.25E-01
ene: 7.33E-01 7.38E-01 7.44E-01 7.47E-01 7.54E-01 7.58E-01 7.62E-01
7.65E-01
ene: 7.70E-01 7.74E-01 7.75E-01 7.81E-01 7.84E-01 7.89E-01 7.93E-01
7.98E-01
ene: 8.02E-01 8.09E-01 8.16E-01 8.23E-01 8.28E-01 8.42E-01 8.44E-01
8.58E-01
res: 7.57E-03 4.41E-03 5.33E-03 5.53E-03 6.10E-03 5.94E-03 6.68E-03
3.64E-03
res: 3.82E-03 4.07E-03 4.29E-03 4.21E-03 4.62E-03 4.24E-03 4.63E-03
5.17E-03
res: 5.06E-03 5.89E-03 5.68E-03 6.37E-03 5.67E-03 6.49E-03 7.06E-03
3.49E-03
res: 3.75E-03 3.65E-03 4.74E-03 4.37E-03 4.58E-03 4.75E-03 5.62E-03
5.77E-03
res: 4.21E-03 4.28E-03 4.83E-03 4.75E-03 3.52E-03 3.90E-03 4.06E-03
2.66E-03
res: 2.87E-03 2.94E-03 3.33E-03 4.15E-03 3.97E-03 2.12E-03 2.64E-03
2.61E-03
res: 2.49E-03 2.82E-03 3.03E-03 2.97E-03 2.78E-03 3.39E-03 3.44E-03
3.30E-03
res: 3.22E-03 2.67E-03 2.75E-03 2.86E-03 2.72E-03 2.74E-03 2.74E-03
3.53E-03
res: 2.30E-03 3.37E-03 3.36E-03 3.18E-03 3.01E-03 2.93E-03 2.92E-03
3.78E-03
res: 3.52E-03 3.76E-03 3.94E-03 3.50E-03 3.93E-03 3.79E-03 3.93E-03
4.58E-03
res: 5.10E-03 2.39E-03 2.34E-03 3.20E-03 3.51E-03 2.80E-03 3.45E-03
3.57E-03
res: 3.31E-03 3.25E-03 3.90E-03 4.03E-03 4.27E-03 2.00E-03 2.12E-03
1.99E-03
res: 2.99E-03 2.96E-03 3.35E-03 2.83E-03 2.91E-03 3.48E-03 3.33E-03
3.35E-03
res: 3.27E-03 3.24E-03 2.98E-03 3.27E-03 3.52E-03 3.66E-03 3.61E-03
3.73E-03
res: 4.26E-03 4.20E-03 4.42E-03 4.97E-03 4.69E-03 5.27E-03 6.09E-03
5.27E-03
res: 5.59E-03 6.26E-03 6.38E-03 7.22E-03 7.71E-03 6.89E-03 8.56E-03
6.74E-03
res: 5.77E-03 5.76E-03 5.72E-03 2.07E-03 2.74E-03 3.13E-03 3.27E-03
3.11E-03
res: 3.53E-03 3.70E-03 4.08E-03 4.55E-03 3.00E-03 3.13E-03 3.62E-03
3.73E-03
res: 3.84E-03 4.02E-03 3.86E-03 4.35E-03 4.58E-03 4.75E-03 5.45E-03
4.84E-03
res: 5.48E-03 6.11E-03 6.35E-03 6.83E-03 6.35E-03 7.44E-03 7.72E-03
8.51E-03
res: 7.76E-03 7.75E-03 9.31E-03 9.57E-03 9.66E-03 1.14E-02 8.24E-03
1.10E-02
res: 1.18E-02 1.01E-02 1.20E-02 1.23E-02 1.46E-02 1.15E-02 1.43E-02
1.54E-02
res: 1.65E-02 1.59E-02 1.81E-02 7.94E-03 8.03E-03 1.19E-02 8.27E-03
9.82E-03
res: 8.51E-03 1.08E-02 8.29E-03 8.82E-03 9.48E-03 1.11E-02 1.10E-02
1.02E-02
res: 1.11E-02 1.16E-02 1.22E-02 1.21E-02 1.37E-02 1.30E-02 1.45E-02
1.72E-02
ene: -2.28E-01 -1.68E-01 -1.67E-01 -1.67E-01 -1.67E-01 -1.67E-01 -1.66E-01
-1.13E-01
ene: -1.13E-01 -1.13E-01 -1.13E-01 -1.12E-01 -1.12E-01 -1.12E-01 -1.12E-01
-1.12E-01
ene: -1.12E-01 -1.11E-01 -1.11E-01 -9.00E-02 -8.96E-02 -8.94E-02 -8.90E-02
-3.37E-02
ene: -3.35E-02 -3.32E-02 -2.41E-02 -2.39E-02 -2.37E-02 -2.33E-02 -2.31E-02
-2.26E-02
ene: 2.27E-02 2.29E-02 2.30E-02 2.34E-02 5.28E-02 5.29E-02 5.31E-02
8.34E-02
ene: 8.36E-02 8.36E-02 8.39E-02 8.41E-02 8.44E-02 1.25E-01 1.25E-01
1.25E-01
ene: 1.25E-01 1.25E-01 1.25E-01 1.25E-01 1.25E-01 1.26E-01 1.26E-01
1.26E-01
ene: 1.26E-01 1.54E-01 1.54E-01 1.54E-01 1.55E-01 1.55E-01 1.55E-01
1.66E-01
ene: 1.66E-01 1.66E-01 1.67E-01 1.67E-01 1.67E-01 1.80E-01 1.80E-01
1.80E-01
ene: 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01 1.81E-01
1.82E-01
ene: 1.82E-01 2.24E-01 2.24E-01 2.24E-01 2.24E-01 2.24E-01 2.24E-01
2.24E-01
ene: 2.25E-01 2.25E-01 2.25E-01 2.25E-01 2.25E-01 2.71E-01 2.71E-01
2.71E-01
ene: 2.72E-01 2.72E-01 2.72E-01 2.72E-01 2.72E-01 2.72E-01 2.72E-01
2.73E-01
ene: 2.73E-01 3.00E-01 3.00E-01 3.00E-01 3.00E-01 3.00E-01 3.00E-01
3.00E-01
ene: 3.01E-01 3.01E-01 3.01E-01 3.01E-01 3.02E-01 3.05E-01 3.05E-01
3.05E-01
ene: 3.06E-01 3.06E-01 3.06E-01 3.06E-01 3.07E-01 3.45E-01 3.45E-01
3.46E-01
ene: 3.92E-01 3.92E-01 3.92E-01 4.93E-01 4.93E-01 4.94E-01 4.94E-01
4.94E-01
ene: 4.94E-01 5.01E-01 5.01E-01 5.02E-01 5.36E-01 5.36E-01 5.36E-01
5.37E-01
ene: 5.38E-01 5.39E-01 5.48E-01 5.48E-01 5.48E-01 5.48E-01 5.48E-01
5.48E-01
ene: 5.49E-01 5.49E-01 5.49E-01 5.50E-01 5.50E-01 5.52E-01 5.52E-01
5.53E-01
ene: 5.53E-01 5.54E-01 5.79E-01 5.79E-01 5.79E-01 5.80E-01 5.81E-01
5.81E-01
ene: 5.92E-01 6.12E-01 6.13E-01 6.14E-01 6.15E-01 6.15E-01 6.16E-01
6.18E-01
ene: 6.19E-01 6.20E-01 6.22E-01 6.32E-01 6.78E-01 6.79E-01 6.80E-01
6.81E-01
ene: 6.82E-01 6.84E-01 6.85E-01 6.86E-01 6.87E-01 6.89E-01 6.90E-01
6.90E-01
ene: 6.94E-01 6.94E-01 6.96E-01 7.00E-01 7.02E-01 7.03E-01 7.05E-01
7.11E-01
res: 3.00E-05 7.70E-06 8.93E-06 1.07E-05 1.35E-05 1.60E-05 1.90E-05
2.79E-06
res: 3.52E-06 4.62E-06 5.49E-06 6.96E-06 8.10E-06 9.85E-06 1.16E-05
1.23E-05
res: 1.56E-05 2.05E-05 2.38E-05 5.24E-06 9.61E-06 1.18E-05 1.68E-05
6.46E-06
res: 9.18E-06 1.21E-05 4.44E-06 5.93E-06 8.16E-06 1.21E-05 1.41E-05
1.91E-05
res: 4.82E-06 7.03E-06 7.55E-06 1.17E-05 6.03E-06 6.51E-06 9.89E-06
4.83E-06
res: 5.99E-06 6.53E-06 9.96E-06 1.28E-05 1.47E-05 1.78E-06 2.27E-06
2.93E-06
res: 3.70E-06 4.85E-06 4.58E-06 5.61E-06 8.36E-06 9.81E-06 1.28E-05
1.33E-05
res: 2.07E-05 2.94E-06 4.26E-06 4.90E-06 7.48E-06 9.01E-06 1.06E-05
3.62E-06
res: 5.63E-06 6.14E-06 9.07E-06 9.55E-06 1.41E-05 1.51E-06 2.49E-06
3.70E-06
res: 4.04E-06 3.99E-06 4.96E-06 6.17E-06 7.33E-06 9.28E-06 1.08E-05
1.66E-05
res: 2.31E-05 1.55E-06 3.35E-06 3.53E-06 3.99E-06 5.41E-06 3.01E-06
3.77E-06
res: 7.29E-06 9.35E-06 1.05E-05 1.44E-05 1.69E-05 1.46E-06 2.14E-06
2.68E-06
res: 2.78E-06 3.92E-06 5.06E-06 6.37E-06 8.99E-06 9.07E-06 1.19E-05
1.52E-05
res: 2.22E-05 2.17E-06 2.08E-06 2.90E-06 2.69E-06 4.31E-06 5.05E-06
6.86E-06
res: 7.85E-06 1.04E-05 1.13E-05 1.43E-05 1.97E-05 3.25E-06 4.69E-06
5.27E-06
res: 9.02E-06 1.18E-05 1.47E-05 1.78E-05 2.62E-05 5.72E-06 9.10E-06
2.08E-05
res: 5.76E-06 5.86E-06 9.76E-06 5.25E-06 8.49E-06 1.06E-05 1.32E-05
1.83E-05
res: 1.96E-05 9.93E-06 1.66E-05 2.06E-05 3.72E-05 3.74E-05 5.30E-05
6.58E-05
res: 7.80E-05 1.64E-04 2.52E-05 2.36E-05 3.50E-05 3.55E-05 4.39E-05
4.27E-05
res: 5.34E-05 5.30E-05 6.53E-05 8.99E-05 8.42E-05 6.75E-05 3.70E-05
8.02E-05
res: 1.20E-04 1.72E-04 6.71E-05 9.73E-05 1.21E-04 1.25E-04 2.18E-04
2.57E-04
res: 1.85E-04 1.53E-04 2.08E-04 2.45E-04 4.17E-04 3.76E-04 4.92E-04
6.37E-04
res: 6.22E-04 6.01E-04 8.72E-04 1.87E-03 6.97E-04 7.26E-04 8.73E-04
1.37E-03
res: 9.87E-04 1.87E-03 1.61E-03 1.49E-03 1.50E-03 2.58E-03 2.16E-03
2.19E-03
res: 2.54E-03 2.72E-03 2.70E-03 3.54E-03 3.05E-03 3.14E-03 2.82E-03
2.49E-03
ene: -2.29E-01 -1.68E-01 -1.68E-01 -1.68E-01 -1.68E-01 -1.68E-01 -1.68E-01
-1.13E-01
ene: -1.13E-01 -1.13E-01 -1.13E-01 -1.13E-01 -1.13E-01 -1.13E-01 -1.13E-01
-1.13E-01
ene: -1.13E-01 -1.13E-01 -1.13E-01 -9.07E-02 -9.07E-02 -9.07E-02 -9.07E-02
-3.45E-02
ene: -3.45E-02 -3.45E-02 -2.46E-02 -2.46E-02 -2.46E-02 -2.46E-02 -2.46E-02
-2.46E-02
ene: 2.21E-02 2.21E-02 2.21E-02 2.21E-02 5.21E-02 5.21E-02 5.21E-02
8.29E-02
ene: 8.29E-02 8.29E-02 8.29E-02 8.29E-02 8.29E-02 1.24E-01 1.24E-01
1.24E-01
ene: 1.24E-01 1.24E-01 1.24E-01 1.24E-01 1.24E-01 1.24E-01 1.24E-01
1.24E-01
ene: 1.24E-01 1.54E-01 1.54E-01 1.54E-01 1.54E-01 1.54E-01 1.54E-01
1.66E-01
ene: 1.66E-01 1.66E-01 1.66E-01 1.66E-01 1.66E-01 1.80E-01 1.80E-01
1.80E-01
ene: 1.80E-01 1.80E-01 1.80E-01 1.80E-01 1.80E-01 1.80E-01 1.80E-01
1.80E-01
ene: 1.80E-01 2.23E-01 2.23E-01 2.23E-01 2.23E-01 2.23E-01 2.23E-01
2.24E-01
ene: 2.24E-01 2.24E-01 2.24E-01 2.24E-01 2.24E-01 2.71E-01 2.71E-01
2.71E-01
ene: 2.71E-01 2.71E-01 2.71E-01 2.71E-01 2.71E-01 2.71E-01 2.71E-01
2.71E-01
ene: 2.71E-01 3.00E-01 3.00E-01 3.00E-01 3.00E-01 3.00E-01 3.00E-01
3.00E-01
ene: 3.00E-01 3.00E-01 3.00E-01 3.00E-01 3.00E-01 3.05E-01 3.05E-01
3.05E-01
ene: 3.05E-01 3.05E-01 3.05E-01 3.05E-01 3.05E-01 3.44E-01 3.44E-01
3.44E-01
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ene: 5.47E-01 5.47E-01 5.47E-01 5.47E-01 5.47E-01 5.47E-01 5.51E-01
5.51E-01
ene: 5.51E-01 5.51E-01 5.77E-01 5.77E-01 5.77E-01 5.77E-01 5.77E-01
5.77E-01
ene: 5.89E-01 6.11E-01 6.11E-01 6.11E-01 6.11E-01 6.11E-01 6.11E-01
6.11E-01
ene: 6.11E-01 6.15E-01 6.15E-01 6.15E-01 6.72E-01 6.72E-01 6.72E-01
6.72E-01
ene: 6.72E-01 6.72E-01 6.72E-01 6.72E-01 6.72E-01 6.72E-01 6.72E-01
6.72E-01
ene: 6.79E-01 6.79E-01 6.79E-01 6.79E-01 6.79E-01 6.79E-01 6.79E-01
6.79E-01
res: 4.11E-17 1.99E-17 2.45E-17 2.80E-17 2.20E-17 3.55E-17 2.79E-17
3.37E-17
res: 3.74E-17 2.30E-17 3.53E-17 2.90E-17 2.73E-17 2.81E-17 3.52E-17
3.48E-17
res: 2.57E-17 2.88E-17 3.44E-17 3.34E-17 3.49E-17 1.96E-17 5.44E-17
5.95E-17
res: 7.92E-17 4.42E-17 2.13E-17 8.05E-17 8.69E-17 2.56E-17 4.67E-17
8.55E-17
res: 7.86E-17 7.99E-17 5.91E-17 2.00E-17 2.54E-17 3.37E-17 2.43E-17
3.89E-17
res: 4.27E-17 4.02E-17 5.46E-17 5.62E-17 4.56E-17 3.90E-17 4.63E-17
6.07E-17
res: 4.13E-17 3.13E-17 1.74E-17 3.59E-17 5.97E-17 4.27E-17 3.31E-17
5.20E-17
res: 6.14E-17 3.93E-17 4.68E-17 4.39E-17 4.58E-17 3.27E-17 5.84E-17
6.40E-17
res: 5.17E-17 2.72E-17 5.44E-17 4.65E-17 5.57E-17 5.70E-17 5.65E-17
2.36E-17
res: 6.59E-17 5.83E-17 6.68E-17 2.27E-17 4.93E-17 5.79E-17 6.33E-17
6.44E-17
res: 6.51E-17 8.13E-17 2.70E-17 2.83E-17 6.74E-17 2.97E-17 3.10E-17
7.68E-17
res: 6.47E-17 2.95E-17 2.90E-17 7.35E-17 8.30E-17 8.00E-17 9.92E-17
9.56E-17
res: 1.22E-17 5.80E-17 9.05E-17 7.56E-17 9.57E-17 8.02E-17 5.93E-17
1.10E-17
res: 5.21E-17 2.25E-17 2.66E-17 1.38E-17 1.61E-17 1.51E-17 2.00E-17
1.34E-17
res: 2.23E-17 1.29E-17 1.35E-17 1.95E-17 2.36E-17 2.45E-17 2.92E-17
2.70E-17
res: 3.47E-17 2.05E-17 2.28E-17 2.64E-17 3.20E-17 4.91E-17 3.68E-17
4.18E-17
res: 2.21E-17 3.66E-17 3.07E-17 3.16E-17 4.39E-17 4.43E-17 3.53E-17
4.56E-17
res: 2.84E-17 7.70E-17 3.75E-17 5.23E-17 2.99E-17 5.74E-17 4.55E-17
4.06E-17
res: 4.76E-17 6.18E-17 2.75E-17 4.04E-17 3.54E-17 3.12E-17 3.92E-17
3.07E-17
res: 2.78E-17 4.44E-17 2.45E-17 3.75E-17 3.44E-17 2.38E-17 2.44E-17
2.39E-17
res: 2.48E-17 1.92E-17 2.70E-17 6.15E-17 5.01E-17 9.22E-17 9.27E-17
3.71E-17
res: 3.18E-17 6.31E-17 6.75E-17 7.97E-17 8.13E-17 3.87E-17 9.19E-17
5.54E-17
res: 4.23E-17 3.86E-17 3.19E-17 6.38E-17 9.94E-17 9.73E-17 9.02E-17
9.73E-17
res: 9.62E-17 8.16E-17 8.86E-17 8.88E-17 8.40E-17 9.91E-17 6.26E-17
7.95E-17
res: 1.36E-09 1.07E-10 1.28E-10 2.26E-11 4.59E-11 1.17E-10 2.28E-10
1.94E-09
ene: -2.29E-01 -1.68E-01 -1.68E-01 -1.68E-01 -1.68E-01 -1.68E-01 -1.68E-01
-1.13E-01
ene: -1.13E-01 -1.13E-01 -1.13E-01 -1.13E-01 -1.13E-01 -1.13E-01 -1.13E-01
-1.13E-01
ene: -1.13E-01 -1.13E-01 -1.13E-01 -9.07E-02 -9.07E-02 -9.07E-02 -9.07E-02
-3.45E-02
ene: -3.45E-02 -3.45E-02 -2.46E-02 -2.46E-02 -2.46E-02 -2.46E-02 -2.46E-02
-2.46E-02
ene: 2.21E-02 2.21E-02 2.21E-02 2.21E-02 5.21E-02 5.21E-02 5.21E-02
8.29E-02
ene: 8.29E-02 8.29E-02 8.29E-02 8.29E-02 8.29E-02 1.24E-01 1.24E-01
1.24E-01
ene: 1.24E-01 1.24E-01 1.24E-01 1.24E-01 1.24E-01 1.24E-01 1.24E-01
1.24E-01
ene: 1.24E-01 1.54E-01 1.54E-01 1.54E-01 1.54E-01 1.54E-01 1.54E-01
1.66E-01
ene: 1.66E-01 1.66E-01 1.66E-01 1.66E-01 1.66E-01 1.80E-01 1.80E-01
1.80E-01
ene: 1.80E-01 1.80E-01 1.80E-01 1.80E-01 1.80E-01 1.80E-01 1.80E-01
1.80E-01
ene: 1.80E-01 2.23E-01 2.23E-01 2.23E-01 2.23E-01 2.23E-01 2.23E-01
2.24E-01
ene: 2.24E-01 2.24E-01 2.24E-01 2.24E-01 2.24E-01 2.71E-01 2.71E-01
2.71E-01
ene: 2.71E-01 2.71E-01 2.71E-01 2.71E-01 2.71E-01 2.71E-01 2.71E-01
2.71E-01
ene: 2.71E-01 3.00E-01 3.00E-01 3.00E-01 3.00E-01 3.00E-01 3.00E-01
3.00E-01
ene: 3.00E-01 3.00E-01 3.00E-01 3.00E-01 3.00E-01 3.05E-01 3.05E-01
3.05E-01
ene: 3.05E-01 3.05E-01 3.05E-01 3.05E-01 3.05E-01 3.44E-01 3.44E-01
3.44E-01
ene: 3.91E-01 3.91E-01 3.91E-01 4.93E-01 4.93E-01 4.93E-01 4.93E-01
4.93E-01
ene: 4.93E-01 5.00E-01 5.00E-01 5.00E-01 5.34E-01 5.34E-01 5.34E-01
5.34E-01
ene: 5.34E-01 5.34E-01 5.47E-01 5.47E-01 5.47E-01 5.47E-01 5.47E-01
5.47E-01
ene: 5.47E-01 5.47E-01 5.47E-01 5.47E-01 5.47E-01 5.47E-01 5.51E-01
5.51E-01
ene: 5.51E-01 5.51E-01 5.77E-01 5.77E-01 5.77E-01 5.77E-01 5.77E-01
5.77E-01
ene: 5.89E-01 6.11E-01 6.11E-01 6.11E-01 6.11E-01 6.11E-01 6.11E-01
6.11E-01
ene: 6.11E-01 6.15E-01 6.15E-01 6.15E-01 6.72E-01 6.72E-01 6.72E-01
6.72E-01
ene: 6.72E-01 6.72E-01 6.72E-01 6.72E-01 6.72E-01 6.72E-01 6.72E-01
6.72E-01
ene: 6.79E-01 6.79E-01 6.79E-01 6.79E-01 6.79E-01 6.79E-01 6.79E-01
6.79E-01
res: 4.11E-17 1.99E-17 2.45E-17 2.80E-17 2.20E-17 3.55E-17 2.79E-17
3.37E-17
res: 3.74E-17 2.30E-17 3.53E-17 2.90E-17 2.73E-17 2.81E-17 3.52E-17
3.48E-17
res: 2.57E-17 2.88E-17 3.44E-17 3.34E-17 3.49E-17 1.96E-17 5.44E-17
5.95E-17
res: 7.92E-17 4.42E-17 2.13E-17 8.05E-17 8.69E-17 2.56E-17 4.67E-17
8.55E-17
res: 7.86E-17 7.99E-17 5.91E-17 2.00E-17 2.54E-17 3.37E-17 2.43E-17
3.89E-17
res: 4.27E-17 4.02E-17 5.46E-17 5.62E-17 4.56E-17 3.90E-17 4.63E-17
6.07E-17
res: 4.13E-17 3.13E-17 1.74E-17 3.59E-17 5.97E-17 4.27E-17 3.31E-17
5.20E-17
res: 6.14E-17 3.93E-17 4.68E-17 4.39E-17 4.58E-17 3.27E-17 5.84E-17
6.40E-17
res: 5.17E-17 2.72E-17 5.44E-17 4.65E-17 5.57E-17 5.70E-17 5.65E-17
2.36E-17
res: 6.59E-17 5.83E-17 6.68E-17 2.27E-17 4.93E-17 5.79E-17 6.33E-17
6.44E-17
res: 6.51E-17 8.13E-17 2.70E-17 2.83E-17 6.74E-17 2.97E-17 3.10E-17
7.68E-17
res: 6.47E-17 2.95E-17 2.90E-17 7.35E-17 8.30E-17 8.00E-17 9.92E-17
9.56E-17
res: 1.22E-17 5.80E-17 9.05E-17 7.56E-17 9.57E-17 8.02E-17 5.93E-17
1.10E-17
res: 5.21E-17 2.25E-17 2.66E-17 1.38E-17 1.61E-17 1.51E-17 2.00E-17
1.34E-17
res: 2.23E-17 1.29E-17 1.35E-17 1.95E-17 2.36E-17 2.45E-17 2.92E-17
2.70E-17
res: 3.47E-17 2.05E-17 2.28E-17 2.64E-17 3.20E-17 4.91E-17 3.68E-17
4.18E-17
res: 2.21E-17 3.66E-17 3.07E-17 3.16E-17 4.39E-17 4.43E-17 3.53E-17
4.56E-17
res: 2.84E-17 7.70E-17 3.75E-17 5.23E-17 2.99E-17 5.74E-17 4.55E-17
4.06E-17
res: 4.76E-17 6.18E-17 2.75E-17 4.04E-17 3.54E-17 3.12E-17 3.92E-17
3.07E-17
res: 2.78E-17 4.44E-17 2.45E-17 3.75E-17 3.44E-17 2.38E-17 2.44E-17
2.39E-17
res: 2.48E-17 1.92E-17 2.70E-17 6.15E-17 5.01E-17 9.22E-17 9.27E-17
3.71E-17
res: 3.18E-17 6.31E-17 6.75E-17 7.97E-17 8.13E-17 3.87E-17 9.19E-17
5.54E-17
res: 4.23E-17 3.86E-17 3.19E-17 6.38E-17 9.94E-17 9.73E-17 9.02E-17
9.73E-17
res: 9.62E-17 8.16E-17 8.86E-17 8.88E-17 8.40E-17 9.91E-17 6.26E-17
7.95E-17
res: 1.55E-09 1.26E-10 1.49E-10 3.00E-11 6.02E-11 1.84E-10 2.07E-10
9.91E-10
ene: -2.29E-01 -1.68E-01 -1.68E-01 -1.68E-01 -1.68E-01 -1.68E-01 -1.68E-01
-1.13E-01
ene: -1.13E-01 -1.13E-01 -1.13E-01 -1.13E-01 -1.13E-01 -1.13E-01 -1.13E-01
-1.13E-01
ene: -1.13E-01 -1.13E-01 -1.13E-01 -9.07E-02 -9.07E-02 -9.07E-02 -9.07E-02
-3.45E-02
ene: -3.45E-02 -3.45E-02 -2.46E-02 -2.46E-02 -2.46E-02 -2.46E-02 -2.46E-02
-2.46E-02
ene: 2.21E-02 2.21E-02 2.21E-02 2.21E-02 5.21E-02 5.21E-02 5.21E-02
8.29E-02
ene: 8.29E-02 8.29E-02 8.29E-02 8.29E-02 8.29E-02 1.24E-01 1.24E-01
1.24E-01
ene: 1.24E-01 1.24E-01 1.24E-01 1.24E-01 1.24E-01 1.24E-01 1.24E-01
1.24E-01
ene: 1.24E-01 1.54E-01 1.54E-01 1.54E-01 1.54E-01 1.54E-01 1.54E-01
1.66E-01
ene: 1.66E-01 1.66E-01 1.66E-01 1.66E-01 1.66E-01 1.80E-01 1.80E-01
1.80E-01
ene: 1.80E-01 1.80E-01 1.80E-01 1.80E-01 1.80E-01 1.80E-01 1.80E-01
1.80E-01
ene: 1.80E-01 2.23E-01 2.23E-01 2.23E-01 2.23E-01 2.23E-01 2.23E-01
2.24E-01
ene: 2.24E-01 2.24E-01 2.24E-01 2.24E-01 2.24E-01 2.71E-01 2.71E-01
2.71E-01
ene: 2.71E-01 2.71E-01 2.71E-01 2.71E-01 2.71E-01 2.71E-01 2.71E-01
2.71E-01
ene: 2.71E-01 3.00E-01 3.00E-01 3.00E-01 3.00E-01 3.00E-01 3.00E-01
3.00E-01
ene: 3.00E-01 3.00E-01 3.00E-01 3.00E-01 3.00E-01 3.05E-01 3.05E-01
3.05E-01
ene: 3.05E-01 3.05E-01 3.05E-01 3.05E-01 3.05E-01 3.44E-01 3.44E-01
3.44E-01
ene: 3.91E-01 3.91E-01 3.91E-01 4.93E-01 4.93E-01 4.93E-01 4.93E-01
4.93E-01
ene: 4.93E-01 5.00E-01 5.00E-01 5.00E-01 5.34E-01 5.34E-01 5.34E-01
5.34E-01
ene: 5.34E-01 5.34E-01 5.47E-01 5.47E-01 5.47E-01 5.47E-01 5.47E-01
5.47E-01
ene: 5.47E-01 5.47E-01 5.47E-01 5.47E-01 5.47E-01 5.47E-01 5.51E-01
5.51E-01
ene: 5.51E-01 5.51E-01 5.77E-01 5.77E-01 5.77E-01 5.77E-01 5.77E-01
5.77E-01
ene: 5.89E-01 6.11E-01 6.11E-01 6.11E-01 6.11E-01 6.11E-01 6.11E-01
6.11E-01
ene: 6.11E-01 6.15E-01 6.15E-01 6.15E-01 6.72E-01 6.72E-01 6.72E-01
6.72E-01
ene: 6.72E-01 6.72E-01 6.72E-01 6.72E-01 6.72E-01 6.72E-01 6.72E-01
6.72E-01
ene: 6.79E-01 6.79E-01 6.79E-01 6.79E-01 6.79E-01 6.79E-01 6.79E-01
6.79E-01

vtowfk: WARNING -
Wavefunctions not converged for nnsclo,ikpt= 100 1 max resid=
1.54841E-09
eigenvalues (hartree) for 200 bands
after 101 non-SCF iterations with 4 CG line minimizations
-2.2932E-01 -1.6850E-01 -1.6848E-01 -1.6848E-01 -1.6848E-01 -1.6848E-01
-1.6846E-01 -1.1344E-01 -1.1343E-01 -1.1341E-01 -1.1341E-01 -1.1341E-01
-1.1341E-01 -1.1341E-01 -1.1341E-01 -1.1341E-01 -1.1341E-01 -1.1339E-01
-1.1338E-01 -9.0745E-02 -9.0743E-02 -9.0729E-02 -9.0727E-02 -3.4486E-02
-3.4479E-02 -3.4472E-02 -2.4643E-02 -2.4626E-02 -2.4625E-02 -2.4625E-02
-2.4624E-02 -2.4607E-02 2.2103E-02 2.2106E-02 2.2115E-02 2.2119E-02
5.2122E-02 5.2122E-02 5.2122E-02 8.2853E-02 8.2856E-02 8.2858E-02
8.2858E-02 8.2860E-02 8.2863E-02 1.2431E-01 1.2431E-01 1.2431E-01
1.2432E-01 1.2432E-01 1.2432E-01 1.2432E-01 1.2432E-01 1.2432E-01
1.2433E-01 1.2433E-01 1.2434E-01 1.5388E-01 1.5389E-01 1.5390E-01
1.5390E-01 1.5390E-01 1.5391E-01 1.6559E-01 1.6559E-01 1.6560E-01
1.6560E-01 1.6560E-01 1.6560E-01 1.7999E-01 1.8000E-01 1.8000E-01
1.8000E-01 1.8001E-01 1.8001E-01 1.8001E-01 1.8001E-01 1.8001E-01
1.8001E-01 1.8002E-01 1.8002E-01 2.2343E-01 2.2344E-01 2.2344E-01
2.2344E-01 2.2344E-01 2.2345E-01 2.2397E-01 2.2397E-01 2.2397E-01
2.2397E-01 2.2397E-01 2.2397E-01 2.7118E-01 2.7119E-01 2.7120E-01
2.7120E-01 2.7120E-01 2.7120E-01 2.7120E-01 2.7120E-01 2.7120E-01
2.7121E-01 2.7121E-01 2.7122E-01 2.9981E-01 2.9982E-01 2.9983E-01
2.9983E-01 2.9983E-01 2.9983E-01 2.9983E-01 2.9983E-01 2.9983E-01
2.9984E-01 2.9984E-01 2.9985E-01 3.0484E-01 3.0485E-01 3.0486E-01
3.0486E-01 3.0486E-01 3.0486E-01 3.0487E-01 3.0487E-01 3.4416E-01
3.4416E-01 3.4417E-01 3.9129E-01 3.9130E-01 3.9131E-01 4.9294E-01
4.9294E-01 4.9295E-01 4.9295E-01 4.9296E-01 4.9296E-01 5.0049E-01
5.0049E-01 5.0049E-01 5.3447E-01 5.3448E-01 5.3448E-01 5.3448E-01
5.3449E-01 5.3449E-01 5.4706E-01 5.4707E-01 5.4708E-01 5.4708E-01
5.4708E-01 5.4708E-01 5.4708E-01 5.4709E-01 5.4709E-01 5.4709E-01
5.4709E-01 5.4710E-01 5.5111E-01 5.5111E-01 5.5111E-01 5.5111E-01
5.7731E-01 5.7732E-01 5.7732E-01 5.7732E-01 5.7732E-01 5.7733E-01
5.8879E-01 6.1056E-01 6.1056E-01 6.1057E-01 6.1057E-01 6.1057E-01
6.1058E-01 6.1058E-01 6.1058E-01 6.1526E-01 6.1526E-01 6.1527E-01
6.7224E-01 6.7226E-01 6.7226E-01 6.7226E-01 6.7226E-01 6.7226E-01
6.7226E-01 6.7226E-01 6.7226E-01 6.7227E-01 6.7227E-01 6.7229E-01
6.7912E-01 6.7913E-01 6.7913E-01 6.7913E-01 6.7913E-01 6.7913E-01
6.7914E-01 6.7915E-01
mean kinetic energy (hartree) for 200 bands
after 101 non-SCF iterations with 4 CG line minimizations
9.2293E-02 1.8122E-01 1.8122E-01 1.8122E-01 1.8122E-01 1.8122E-01
1.8122E-01 2.6988E-01 2.6989E-01 2.6988E-01 2.6988E-01 2.6988E-01
2.6988E-01 2.6988E-01 2.6988E-01 2.6988E-01 2.6988E-01 2.6988E-01
2.6988E-01 3.1709E-01 3.1709E-01 3.1709E-01 3.1709E-01 4.0356E-01
4.0356E-01 4.0355E-01 4.3580E-01 4.3580E-01 4.3580E-01 4.3580E-01
4.3580E-01 4.3580E-01 4.4329E-01 4.4329E-01 4.4330E-01 4.4329E-01
5.4614E-01 5.4614E-01 5.4614E-01 6.0883E-01 6.0883E-01 6.0883E-01
6.0883E-01 6.0883E-01 6.0883E-01 6.6999E-01 6.6999E-01 6.6998E-01
6.6999E-01 6.6999E-01 6.6999E-01 6.6998E-01 6.6999E-01 6.6998E-01
6.7000E-01 6.6998E-01 6.6999E-01 7.2098E-01 7.2100E-01 7.2100E-01
7.2100E-01 7.2099E-01 7.2101E-01 6.7013E-01 6.7016E-01 6.7016E-01
6.7016E-01 6.7016E-01 6.7019E-01 7.7403E-01 7.7405E-01 7.7404E-01
7.7404E-01 7.7405E-01 7.7404E-01 7.7403E-01 7.7403E-01 7.7404E-01
7.7404E-01 7.7402E-01 7.7404E-01 9.3916E-01 9.3916E-01 9.3916E-01
9.3916E-01 9.3917E-01 9.3916E-01 9.4647E-01 9.4647E-01 9.4647E-01
9.4647E-01 9.4646E-01 9.4646E-01 1.0788E+00 1.0788E+00 1.0788E+00
1.0788E+00 1.0788E+00 1.0788E+00 1.0788E+00 1.0788E+00 1.0788E+00
1.0788E+00 1.0788E+00 1.0788E+00 1.1941E+00 1.1941E+00 1.1941E+00
1.1941E+00 1.1941E+00 1.1941E+00 1.1941E+00 1.1941E+00 1.1941E+00
1.1941E+00 1.1941E+00 1.1941E+00 1.2280E+00 1.2280E+00 1.2280E+00
1.2280E+00 1.2280E+00 1.2280E+00 1.2280E+00 1.2280E+00 1.3792E+00
1.3792E+00 1.3792E+00 6.0938E-01 6.0938E-01 6.0938E-01 7.4009E-01
7.4009E-01 7.4009E-01 7.4009E-01 7.4010E-01 7.4010E-01 7.2709E-01
7.2709E-01 7.2709E-01 1.2261E+00 1.2261E+00 1.2261E+00 1.2261E+00
1.2261E+00 1.2261E+00 9.1934E-01 9.1933E-01 9.1930E-01 9.1932E-01
9.1931E-01 9.1932E-01 9.1932E-01 9.1933E-01 9.1932E-01 9.1934E-01
9.1931E-01 9.1930E-01 8.6416E-01 8.6416E-01 8.6417E-01 8.6417E-01
8.9910E-01 8.9910E-01 8.9911E-01 8.9911E-01 8.9911E-01 8.9911E-01
9.2676E-01 9.4632E-01 9.4632E-01 9.4633E-01 9.4633E-01 9.4633E-01
9.4633E-01 9.4633E-01 9.4633E-01 9.6405E-01 9.6405E-01 9.6405E-01
1.2309E+00 1.2309E+00 1.2309E+00 1.2309E+00 1.2309E+00 1.2309E+00
1.2309E+00 1.2309E+00 1.2309E+00 1.2309E+00 1.2309E+00 1.2309E+00
1.1692E+00 1.1692E+00 1.1692E+00 1.1692E+00 1.1692E+00 1.1692E+00
1.1692E+00 1.1692E+00
mean non-local energy (hartree) for 200 bands
after 101 non-SCF iterations with 4 CG line minimizations
2.6306E-01 2.6880E-01 2.6880E-01 2.6880E-01 2.6880E-01 2.6880E-01
2.6880E-01 2.8371E-01 2.8371E-01 2.8369E-01 2.8370E-01 2.8370E-01
2.8370E-01 2.8370E-01 2.8370E-01 2.8370E-01 2.8370E-01 2.8369E-01
2.8369E-01 3.1983E-01 3.1983E-01 3.1983E-01 3.1982E-01 3.2229E-01
3.2228E-01 3.2228E-01 3.3735E-01 3.3734E-01 3.3734E-01 3.3734E-01
3.3735E-01 3.3734E-01 1.1696E-01 1.1695E-01 1.1696E-01 1.1695E-01
1.7882E-01 1.7882E-01 1.7882E-01 2.3064E-01 2.3064E-01 2.3064E-01
2.3064E-01 2.3064E-01 2.3064E-01 1.6954E-01 1.6956E-01 1.6954E-01
1.6954E-01 1.6954E-01 1.6954E-01 1.6954E-01 1.6954E-01 1.6954E-01
1.6954E-01 1.6952E-01 1.6954E-01 7.1299E-03 7.1274E-03 7.1262E-03
7.1262E-03 7.1250E-03 7.1227E-03 5.0824E-02 5.0819E-02 5.0820E-02
5.0820E-02 5.0820E-02 5.0815E-02 6.4686E-02 6.4678E-02 6.4683E-02
6.4674E-02 6.4678E-02 6.4676E-02 6.4683E-02 6.4681E-02 6.4686E-02
6.4676E-02 6.4682E-02 6.4674E-02 1.4570E-01 1.4573E-01 1.4573E-01
1.4574E-01 1.4573E-01 1.4569E-01 2.0592E-02 2.0569E-02 2.0566E-02
2.0578E-02 2.0569E-02 2.0593E-02 -9.9660E-03 -9.9712E-03 -9.9729E-03
-9.9715E-03 -9.9721E-03 -9.9720E-03 -9.9720E-03 -9.9720E-03 -9.9725E-03
-9.9710E-03 -9.9727E-03 -9.9779E-03 -2.7961E-02 -2.7969E-02 -2.7956E-02
-2.7965E-02 -2.7967E-02 -2.7967E-02 -2.7967E-02 -2.7967E-02 -2.7968E-02
-2.7977E-02 -2.7965E-02 -2.7974E-02 -3.5997E-02 -3.6006E-02 -3.5999E-02
-3.6004E-02 -3.6005E-02 -3.6009E-02 -3.6002E-02 -3.6011E-02 -9.9344E-02
-9.9349E-02 -9.9355E-02 1.2450E-01 1.2449E-01 1.2449E-01 2.2872E-01
2.2871E-01 2.2872E-01 2.2872E-01 2.2873E-01 2.2872E-01 2.5946E-01
2.5946E-01 2.5946E-01 -8.1957E-02 -8.1953E-02 -8.1954E-02 -8.1954E-02
-8.1955E-02 -8.1951E-02 1.4290E-01 1.4290E-01 1.4291E-01 1.4290E-01
1.4292E-01 1.4291E-01 1.4292E-01 1.4291E-01 1.4293E-01 1.4292E-01
1.4293E-01 1.4293E-01 4.8463E-01 4.8464E-01 4.8463E-01 4.8464E-01
1.9138E-01 1.9141E-01 1.9140E-01 1.9140E-01 1.9140E-01 1.9143E-01
5.5739E-01 1.4716E-01 1.4716E-01 1.4715E-01 1.4715E-01 1.4715E-01
1.4716E-01 1.4714E-01 1.4714E-01 2.8873E-01 2.8873E-01 2.8872E-01
2.0016E-01 2.0013E-01 2.0013E-01 2.0018E-01 2.0015E-01 2.0015E-01
2.0016E-01 2.0016E-01 2.0012E-01 2.0017E-01 2.0017E-01 2.0015E-01
1.3813E-01 1.3811E-01 1.3811E-01 1.3812E-01 1.3813E-01 1.3813E-01
1.3813E-01 1.3811E-01

scprqt: WARNING -
nstep= 100 was not enough non-SCF iterations to converge;
maximum residual= 1.548E-09 exceeds tolwfr= 1.000E-16

ioarr: writing density data
ioarr: file name is testo_DS1_DEN
ioarr: data written to disk file testo_DS1_DEN

======================================================================
Calculating and writing out Kohn-Sham electronic Structure file
Using diagonalized wavefunctions and energies (kssform=1)

Additional amount of memory required by "outkss" routine= 1250.28 Mbytes.

Sorting g-vecs for an output of states on an unique "big" PW basis.

remove_inversion: WARNING -
Removing inversion related symmetrie from initial set
The inversion was not found in the symmetries list.
Program uses the original set of symmetries
Shells found:
number of shell number of G vectors cut-off energy
1 1 0.000
2 3 0.074
3 5 0.074
4 6 0.074
5 7 0.074
6 8 0.149
7 10 0.149
8 11 0.149
9 13 0.149
10 15 0.149
11 17 0.149
12 19 0.149
13 20 0.223
14 22 0.223
15 23 0.223
16 24 0.223
17 26 0.223
18 27 0.223
19 29 0.298
20 31 0.298
21 32 0.298
22 33 0.298
23 35 0.372
24 37 0.372
25 39 0.372
26 41 0.372
27 43 0.372
28 45 0.372
29 47 0.372
30 49 0.372
31 51 0.372
32 53 0.372
33 55 0.372
34 57 0.372
35 59 0.446
36 61 0.446
37 63 0.446
38 65 0.446
39 66 0.446
40 68 0.446
41 69 0.446
42 70 0.446
43 72 0.446
44 73 0.446
45 75 0.446
46 77 0.446
47 79 0.446
48 81 0.446
49 82 0.595
50 84 0.595
51 85 0.595
52 87 0.595
53 89 0.595
54 91 0.595
55 93 0.595
56 95 0.670
57 97 0.670
58 98 0.670
59 100 0.670
60 101 0.670
61 103 0.670
62 105 0.670
63 107 0.670
64 109 0.670
65 110 0.670
66 111 0.670
67 113 0.670
68 115 0.670
69 117 0.670
70 119 0.670
71 120 0.670
72 122 0.670
73 123 0.670
74 125 0.744
75 127 0.744
76 129 0.744
77 131 0.744
78 133 0.744
79 135 0.744
80 137 0.744
81 139 0.744
82 141 0.744
83 143 0.744
84 145 0.744
85 147 0.744
86 149 0.818
87 151 0.818
88 153 0.818
89 155 0.818
90 156 0.818
91 158 0.818
92 159 0.818
93 160 0.818
94 162 0.818
95 163 0.818
96 165 0.818
97 167 0.818
98 169 0.818
99 171 0.818
100 172 0.893
101 174 0.893
102 175 0.893
103 176 0.893
104 178 0.893
105 179 0.893
106 181 0.967
107 183 0.967
108 185 0.967
109 187 0.967
110 189 0.967
111 191 0.967
112 193 0.967
113 195 0.967
114 197 0.967
115 199 0.967
116 201 0.967
117 203 0.967
118 205 1.042
119 207 1.042
120 209 1.042
121 211 1.042
122 213 1.042
123 215 1.042
124 217 1.042
125 219 1.042
126 221 1.042
127 223 1.042
128 225 1.042
129 227 1.042
130 229 1.042
131 231 1.042
132 233 1.042
133 235 1.042
134 237 1.042
135 239 1.042
136 241 1.042
137 243 1.042
138 245 1.042
139 247 1.042
140 249 1.042
141 251 1.042
142 253 1.190
143 255 1.190
144 256 1.190
145 257 1.190
146 259 1.265
147 261 1.265
148 263 1.265
149 265 1.265
150 267 1.265
151 269 1.265
152 271 1.265
153 273 1.265
154 275 1.265
155 277 1.265
156 278 1.265
157 280 1.265
158 281 1.265
159 283 1.265
160 285 1.265
161 287 1.265
162 289 1.265
163 290 1.265
164 292 1.265
165 293 1.265
166 295 1.265
167 297 1.265
168 299 1.265
169 301 1.265
170 303 1.265
171 305 1.265
172 306 1.339
173 308 1.339
174 309 1.339
175 311 1.339
176 313 1.339
177 315 1.339
178 317 1.339
179 319 1.339
180 321 1.339
181 322 1.339
182 324 1.339
183 325 1.339
184 326 1.339
185 328 1.339
186 329 1.339
187 331 1.339
188 333 1.339
189 335 1.339
190 337 1.339
191 339 1.339
192 341 1.339
193 342 1.414
194 344 1.414
195 345 1.414
196 347 1.414
197 349 1.414
198 351 1.414
199 353 1.414
200 355 1.414
201 357 1.414
202 359 1.414
203 361 1.414
204 362 1.414
205 364 1.414
206 365 1.414
207 367 1.488
208 369 1.488
209 371 1.488
210 373 1.488
211 375 1.488
212 377 1.488
213 379 1.488
214 381 1.488
215 383 1.488
216 385 1.488
217 387 1.488
218 389 1.488
219 391 1.562
220 393 1.562
221 395 1.562
222 397 1.562
223 399 1.562
224 401 1.562
225 403 1.562
226 405 1.562
227 407 1.562
228 409 1.562
229 411 1.562
230 413 1.562
231 415 1.562
232 417 1.562
233 419 1.562
234 421 1.562
235 423 1.562
236 425 1.562
237 427 1.562
238 429 1.562
239 431 1.562
240 433 1.562
241 435 1.562
242 437 1.562
243 438 1.637
244 440 1.637
245 441 1.637
246 443 1.637
247 445 1.637
248 447 1.637
249 449 1.637
250 451 1.637
251 453 1.637
252 455 1.637
253 457 1.637
254 458 1.637
255 460 1.637
256 461 1.637
257 463 1.786
258 465 1.786
259 467 1.786
260 469 1.786
261 470 1.786
262 472 1.786
263 473 1.786
264 474 1.786
265 476 1.786
266 477 1.786
267 479 1.786
268 481 1.786
269 483 1.786
270 485 1.786
271 487 1.860
272 489 1.860
273 491 1.860
274 493 1.860
275 495 1.860
276 497 1.860
277 499 1.860
278 501 1.860
279 503 1.860
280 505 1.860
281 506 1.860
282 507 1.860
283 509 1.860
284 511 1.860
285 513 1.860
286 515 1.860
287 517 1.934
288 519 1.934
289 521 1.934
290 523 1.934
291 525 1.934
292 527 1.934
293 529 1.934
294 531 1.934
295 533 1.934
296 535 1.934
297 537 1.934
298 539 1.934
299 541 1.934
300 543 1.934
301 545 1.934
302 547 1.934
303 549 1.934
304 551 1.934
305 553 1.934
306 555 1.934
307 557 1.934
308 559 1.934
309 561 1.934
310 563 1.934
311 565 1.934
312 567 1.934
313 569 1.934
314 571 1.934
315 573 1.934
316 575 1.934
317 577 1.934
318 579 1.934
319 581 1.934
320 583 1.934
321 585 1.934
322 587 1.934
323 589 2.009
324 591 2.009
325 593 2.009
326 595 2.009
327 596 2.009
328 598 2.009
329 599 2.009
330 600 2.009
331 602 2.009
332 603 2.009
333 604 2.009
334 606 2.009
335 607 2.009
336 608 2.009
337 610 2.009
338 611 2.009
339 613 2.009
340 615 2.009
341 617 2.009
342 619 2.009
343 621 2.158
344 623 2.158
345 625 2.158
346 627 2.158
347 629 2.158
348 631 2.158
349 633 2.158
350 635 2.158
351 637 2.158
352 639 2.158
353 641 2.158
354 643 2.158
355 645 2.158
356 647 2.158
357 649 2.158
358 651 2.158
359 653 2.158
360 655 2.158
361 657 2.158
362 659 2.158
363 661 2.158
364 663 2.158
365 665 2.158
366 667 2.158
367 669 2.158
368 671 2.158
369 673 2.158
370 675 2.158
371 677 2.158
372 679 2.158
373 681 2.158
374 683 2.158
375 685 2.158
376 687 2.158
377 689 2.158
378 691 2.158
379 693 2.232
380 695 2.232
381 697 2.232
382 699 2.232
383 701 2.232
384 703 2.232
385 705 2.232
386 707 2.232
387 709 2.232
388 711 2.232
389 713 2.232
390 715 2.232
391 717 2.232
392 719 2.232
393 721 2.232
394 723 2.232
395 725 2.232
396 727 2.232
397 729 2.232
398 731 2.232
399 733 2.232
400 735 2.232
401 737 2.232
402 739 2.232
403 740 2.381
404 742 2.381
405 743 2.381
406 745 2.381
407 747 2.381
408 749 2.381
409 751 2.381
410 752 2.455
411 754 2.455
412 755 2.455
413 757 2.455
414 759 2.455
415 761 2.455
416 763 2.455
417 765 2.455
418 767 2.455
419 769 2.455
420 771 2.455
421 772 2.455
422 774 2.455
423 775 2.455
424 776 2.455
425 778 2.455
426 779 2.455
427 781 2.455
428 783 2.455
429 785 2.455
430 787 2.455
431 789 2.455
432 791 2.455
433 793 2.455
434 795 2.455
435 796 2.455
436 798 2.455
437 799 2.455
438 801 2.530
439 803 2.530
440 805 2.530
441 807 2.530
442 809 2.530
443 811 2.530
444 813 2.530
445 815 2.530
446 817 2.530
447 819 2.530
448 820 2.530
449 822 2.530
450 823 2.530
451 825 2.530
452 827 2.530
453 829 2.530
454 831 2.530
455 832 2.530
456 834 2.530
457 835 2.530
458 837 2.530
459 839 2.530
460 841 2.530
461 843 2.530
462 845 2.530
463 847 2.530
464 849 2.604
465 851 2.604
466 853 2.604
467 855 2.604
468 857 2.604
469 859 2.604
470 861 2.604
471 863 2.604
472 865 2.604
473 867 2.604
474 869 2.604
475 871 2.604
476 873 2.604
477 875 2.604
478 877 2.604
479 879 2.604
480 881 2.604
481 883 2.604
482 885 2.604
483 887 2.604
484 889 2.604
485 891 2.604
486 893 2.604
487 895 2.604
488 897 2.678
489 899 2.678
490 900 2.678
491 902 2.678
492 903 2.678
493 905 2.678
494 907 2.678
495 909 2.678
496 911 2.678
497 912 2.678
498 913 2.678
499 915 2.678
500 917 2.678
501 919 2.678
502 921 2.678
503 922 2.678
504 924 2.678
505 925 2.678
506 927 2.753
507 929 2.753
508 931 2.753
509 933 2.753
510 935 2.753
511 937 2.753
512 939 2.753
513 941 2.753
514 943 2.753
515 945 2.753
516 947 2.753
517 949 2.753
518 951 2.827
519 953 2.827
520 955 2.827
521 957 2.827
522 959 2.827
523 961 2.827
524 963 2.827
525 965 2.827
526 967 2.827
527 969 2.827
528 971 2.827
529 973 2.827
530 975 2.827
531 977 2.827
532 979 2.827
533 981 2.827
534 982 2.827
535 984 2.827
536 985 2.827
537 986 2.827
538 988 2.827
539 989 2.827
540 991 2.827
541 993 2.827
542 995 2.827
543 997 2.827
544 999 2.827
545 1001 2.827
546 1003 2.827
547 1005 2.827
548 1007 2.827
549 1009 2.827
550 1011 2.827
551 1013 2.827
552 1015 2.827
553 1017 2.827
554 1019 2.827
555 1021 2.827
556 1023 2.976
557 1025 2.976
558 1027 2.976
559 1029 2.976
560 1031 2.976
561 1033 2.976
562 1035 2.976
563 1037 2.976
564 1039 2.976
565 1041 2.976
566 1043 2.976
567 1045 2.976
568 1047 3.050
569 1049 3.050
570 1051 3.050
571 1053 3.050
572 1055 3.050
573 1057 3.050
574 1059 3.050
575 1061 3.050
576 1063 3.050
577 1065 3.050
578 1067 3.050
579 1069 3.050
580 1070 3.050
581 1072 3.050
582 1073 3.050
583 1075 3.050
584 1077 3.050
585 1079 3.050
586 1081 3.050
587 1083 3.050
588 1085 3.050
589 1087 3.050
590 1089 3.050
591 1091 3.050
592 1093 3.050
593 1095 3.050
594 1097 3.050
595 1099 3.050
596 1101 3.050
597 1103 3.050
598 1105 3.050
599 1107 3.050
600 1109 3.050
601 1111 3.050
602 1113 3.050
603 1115 3.050
604 1117 3.050
605 1119 3.050
606 1121 3.050
607 1122 3.050
608 1124 3.050
609 1125 3.050
610 1127 3.050
611 1129 3.050
612 1131 3.050
613 1133 3.050
614 1135 3.050
615 1137 3.050
616 1139 3.050
617 1141 3.050
618 1143 3.125
619 1145 3.125
620 1147 3.125
621 1149 3.125
622 1151 3.125
623 1153 3.125
624 1155 3.125
625 1157 3.125
626 1159 3.125
627 1161 3.125
628 1163 3.125
629 1165 3.125
630 1167 3.125
631 1169 3.125
632 1171 3.125
633 1173 3.125
634 1175 3.125
635 1177 3.125
636 1179 3.125
637 1181 3.125
638 1183 3.125
639 1185 3.125
640 1187 3.125
641 1189 3.125
642 1191 3.199
643 1193 3.199
644 1195 3.199
645 1197 3.199
646 1198 3.199
647 1200 3.199
648 1201 3.199
649 1202 3.199
650 1204 3.199
651 1205 3.199
652 1207 3.199
653 1209 3.199
654 1211 3.199
655 1213 3.199
656 1215 3.274
657 1217 3.274
658 1219 3.274
659 1221 3.274
660 1222 3.274
661 1224 3.274
662 1225 3.274
663 1226 3.274
664 1228 3.274
665 1229 3.274
666 1231 3.274
667 1233 3.274
668 1235 3.274
669 1237 3.274
670 1239 3.348
671 1241 3.348
672 1243 3.348
673 1245 3.348
674 1247 3.348
675 1249 3.348
676 1251 3.348
677 1253 3.348
678 1255 3.348
679 1257 3.348
680 1259 3.348
681 1261 3.348
682 1263 3.348
683 1265 3.348
684 1267 3.348
685 1269 3.348
686 1271 3.348
687 1273 3.348
688 1275 3.348
689 1277 3.348
690 1279 3.348
691 1281 3.348
692 1283 3.348
693 1285 3.348
694 1287 3.348
695 1289 3.348
696 1291 3.348
697 1293 3.348
698 1295 3.348
699 1297 3.348
700 1299 3.348
701 1301 3.348
702 1303 3.348
703 1305 3.348
704 1307 3.348
705 1309 3.348
706 1311 3.422
707 1313 3.422
708 1315 3.422
709 1317 3.422
710 1319 3.422
711 1321 3.422
712 1323 3.422
713 1325 3.422
714 1327 3.422
715 1329 3.422
716 1331 3.422
717 1333 3.422
718 1335 3.422
719 1337 3.422
720 1339 3.422
721 1341 3.422
722 1343 3.422
723 1345 3.422
724 1347 3.422
725 1349 3.422
726 1351 3.422
727 1353 3.422
728 1355 3.422
729 1357 3.422
730 1358 3.571
731 1360 3.571
732 1361 3.571
733 1362 3.571
734 1364 3.571
735 1365 3.571
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1929 3655 6.696
1930 3657 6.696
1931 3659 6.696
1932 3661 6.696
1933 3663 6.696
1934 3665 6.696
1935 3667 6.696
1936 3669 6.696
1937 3671 6.696
1938 3673 6.696
1939 3675 6.696
1940 3677 6.696
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1942 3681 6.696
1943 3683 6.696
1944 3685 6.696
1945 3687 6.696
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1949 3695 6.696
1950 3697 6.770
1951 3699 6.770
1952 3701 6.770
1953 3703 6.770
1954 3705 6.770
1955 3707 6.770
1956 3709 6.770
1957 3711 6.770
1958 3713 6.770
1959 3715 6.770
1960 3717 6.770
1961 3719 6.770
1962 3721 6.770
1963 3723 6.770
1964 3725 6.770
1965 3727 6.770
1966 3729 6.770
1967 3731 6.770
1968 3733 6.770
1969 3735 6.770
1970 3737 6.770
1971 3739 6.770
1972 3741 6.770
1973 3743 6.770
1974 3745 6.919
1975 3747 6.919
1976 3749 6.919
1977 3751 6.919
1978 3753 6.919
1979 3755 6.919
1980 3757 6.919
1981 3759 6.919
1982 3761 6.919
1983 3763 6.919
1984 3765 6.919
1985 3767 6.919
1986 3769 6.919
1987 3771 6.919
1988 3773 6.919
1989 3775 6.919
1990 3777 6.919
1991 3779 6.919
1992 3781 6.919
1993 3783 6.919
1994 3785 6.919
1995 3787 6.919
1996 3789 6.919
1997 3791 6.919
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2003 3803 6.994
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2007 3811 6.994
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2009 3815 6.994
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2011 3819 6.994
2012 3821 6.994
2013 3823 6.994
2014 3825 6.994
2015 3827 6.994
2016 3829 6.994
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2018 3833 6.994
2019 3835 6.994
2020 3837 6.994
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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: 52179
Number of bands written on file is: 500

Since the number of bands to be computed
is less than the number of G-vectors found,
the program will perform partial diagonalizations.

Amount of disk space required by _STA file= 399.40 Mbytes.

Opening file for KS structure output: testo_DS1_KSS
number of Gamma centered plane waves 52179
number of Gamma centered shells 26693
number of bands 500
maximum angular momentum components 4
number of symmetry operations 2 (without inversion)
* g( 1)= 0 0 0
* g( 2)= 1 0 0
* g( 3)= 0 1 0
* g( 4)= -1 0 0
* g( 5)= 0 -1 0
* g( 6)= 0 0 1
* g( 7)= 0 0 -1
* g( 8)= 1 1 0
* g(****)= 22 -7 -2
* g(****)= -2 23 -2
* g(****)= 23 -2 -2
* g(****)= -2-23 -2
* g(****)=-23 -2 -2
* g(****)= -7-22 -2
* g(****)=-22 -7 -2

k-point 1
Calculating <G|H|G'> elements

Attachment: input.in
Description: Binary data


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