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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 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 https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t85/t85.abi
- output file -> t85.abo
- root for input files -> t85i
- root for output files -> t85o
DATASET 1 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 4 xclevel = 1
- mband = 18 mffmem = 1 mkmem = 8
mpw = 69 nfft = 1728 nkpt = 8
================================================================================
P This job should need less than 2.265 Mbytes of memory.
P Max. in main chain + nonlop.f + opernl.f
P 27 blocks of mpw integer numbers, for 0.007 Mbytes.
P 307 blocks of mpw real(dp) numbers, for 0.162 Mbytes.
P 2 blocks of nfft integer numbers, for 0.013 Mbytes.
P 35 blocks of nfft real(dp) numbers, for 0.461 Mbytes.
P Additional integer numbers, for 0.001 Mbytes.
P Additional real(dp) numbers, for 0.650 Mbytes.
P With residue estimated to be 0.970 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 2.260 Mbytes.
P Main chain + nonlop.f + opernl.f 2.265 Mbytes.
P XC chain 2.093 Mbytes.
P mkrho chain 2.120 Mbytes.
P fourdp chain 2.103 Mbytes.
- parallel k-point chain 2.062 Mbytes.
P newvtr chain 2.093 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.154 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 2
occopt = 4 xclevel = 1
- mband = 18 mffmem = 1 mkmem = 8
mpw = 73 nfft = 1728 nkpt = 8
================================================================================
P This job should need less than 2.063 Mbytes of memory.
P Max. in main chain + nonlop.f + opernl.f
P 27 blocks of mpw integer numbers, for 0.008 Mbytes.
P 307 blocks of mpw real(dp) numbers, for 0.171 Mbytes.
P 2 blocks of nfft integer numbers, for 0.013 Mbytes.
P 19 blocks of nfft real(dp) numbers, for 0.250 Mbytes.
P Additional integer numbers, for 0.001 Mbytes.
P Additional real(dp) numbers, for 0.650 Mbytes.
P With residue estimated to be 0.970 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 2.059 Mbytes.
P Main chain + nonlop.f + opernl.f 2.063 Mbytes.
P XC chain 1.878 Mbytes.
P mkrho chain 1.918 Mbytes.
P fourdp chain 1.839 Mbytes.
- parallel k-point chain 1.860 Mbytes.
P newvtr chain 1.838 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.162 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 3 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2
mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 2 occopt = 4
xclevel = 1
- mband = 18 mffmem = 1 mkmem = 8
- mkqmem = 8 mk1mem = 8 mpw = 73
nfft = 1728 nkpt = 8
================================================================================
P This job should need less than 2.550 Mbytes of memory.
P Max. in main chain + nonlop.f + opernl.f
P 54 blocks of mpw integer numbers, for 0.015 Mbytes.
P 928 blocks of mpw real(dp) numbers, for 0.517 Mbytes.
P 28 blocks of nfft real(dp) numbers, for 0.369 Mbytes.
P Additional integer numbers, for 0.003 Mbytes.
P Additional real(dp) numbers, for 0.675 Mbytes.
P With residue estimated to be 0.970 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 2.542 Mbytes.
P Main chain + nonlop.f + opernl.f 2.550 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.162 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 5.7180000000E+00 5.7180000000E+00 5.7180000000E+00 Bohr
amu 4.78800000E+01 5.86900000E+01
asr 0
chneut 0
diemix 3.00000000E-01
ecut 4.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 1
getden3 0
getwfk1 0
getwfk2 1
getwfk3 1
getwfq1 0
getwfq2 0
getwfq3 2
iscf1 7
iscf2 -2
iscf3 7
jdtset 1 2 3
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kptopt 3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.14360000E+01
P mkmem 8
P mkqmem 8
P mk1mem 8
natom 2
nband 18
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
ndtset 3
ngfft 12 12 12
nkpt 8
nqpt1 0
nqpt2 1
nqpt3 1
nstep 20
nsym 48
ntypat 2
occ 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
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
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
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
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
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
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
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
occopt 4
optdriver1 0
optdriver2 0
optdriver3 1
prtpot1 0
prtpot2 0
prtpot3 1
prtvol 10
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 4.16666667E-02
qpt3 0.00000000E+00 0.00000000E+00 4.16666667E-02
rfphon1 0
rfphon2 0
rfphon3 1
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 221
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
tolvrs1 1.00000000E-18
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-08
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-18
tolwfr3 0.00000000E+00
tsmear 2.00000000E-02 Hartree
typat 1 2
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5129176394E+00 1.5129176394E+00 1.5129176394E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.8590000000E+00 2.8590000000E+00 2.8590000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 22.00000 28.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 8, mband: 18, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 1.40000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.7180000 0.0000000 0.0000000 G(1)= 0.1748863 0.0000000 0.0000000
R(2)= 0.0000000 5.7180000 0.0000000 G(2)= 0.0000000 0.1748863 0.0000000
R(3)= 0.0000000 0.0000000 5.7180000 G(3)= 0.0000000 0.0000000 0.1748863
Unit cell volume ucvol= 1.8695301E+02 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= 12 12 12
ecut(hartree)= 4.000 => boxcut(ratio)= 2.33100
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= 5.433554 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/22ti.pspnc
- Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994
- 22.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.82741504495369 0.09256629068341 1.82586447305099 rchrg,fchrg,qchrg
pspatm : epsatm= 66.67453488
--- l ekb(1:nproj) -->
1 0.915537
2 -8.015692
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/28ni.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/28ni.pspnc
- Troullier-Martins psp for element Ni Thu Oct 27 17:35:45 EDT 1994
- 28.00000 10.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 3.208 7.754 0 2.9454613 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.322 4.017 1 2.9454613 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 19.888 25.467 1 2.2939080 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.28166113122492 4.34983513722262 7.99170458696768 rchrg,fchrg,qchrg
pspatm : epsatm= 55.54189636
--- l ekb(1:nproj) -->
1 0.797683
2 -7.688688
pspatm: atomic psp has been read and splines computed
1.71103004E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 18 bands with npw= 69 for ikpt= 1 by node 0
P newkpt: treating 18 bands with npw= 69 for ikpt= 2 by node 0
P newkpt: treating 18 bands with npw= 69 for ikpt= 3 by node 0
P newkpt: treating 18 bands with npw= 69 for ikpt= 4 by node 0
P newkpt: treating 18 bands with npw= 69 for ikpt= 5 by node 0
P newkpt: treating 18 bands with npw= 69 for ikpt= 6 by node 0
P newkpt: treating 18 bands with npw= 69 for ikpt= 7 by node 0
P newkpt: treating 18 bands with npw= 69 for ikpt= 8 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 69.000 69.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -34.310790115100 -3.431E+01 1.141E-02 4.678E+02
prteigrs : about to open file t85o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.25107 Average Vxc (hartree)= -0.51511
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.43912 -0.13799 -0.13799 -0.11028 0.13293 0.13293 0.23514 0.40491
0.40492 0.48830 0.53537 0.63029 0.63032 0.76397 0.78914 0.78923
0.81339 0.99915
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00085 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.43913 -0.13799 -0.13798 -0.11027 0.13293 0.13295 0.23517 0.40492
0.40495 0.48835 0.53538 0.63030 0.63037 0.76402 0.78918 0.78923
0.81481 1.00901
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99973 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.43912 -0.13799 -0.13799 -0.11029 0.13293 0.13294 0.23517 0.40491
0.40492 0.48824 0.53535 0.63030 0.63031 0.76395 0.78915 0.78916
0.81340 0.99862
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99972 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.43913 -0.13799 -0.13799 -0.11031 0.13293 0.13293 0.23512 0.40491
0.40492 0.48816 0.53534 0.63029 0.63030 0.76394 0.78915 0.78918
0.81333 0.99830
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00169 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.43912 -0.13799 -0.13798 -0.11028 0.13293 0.13293 0.23512 0.40492
0.40494 0.48832 0.53536 0.63029 0.63031 0.76395 0.78914 0.78921
0.81346 0.99934
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00173 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-0.43913 -0.13799 -0.13799 -0.11029 0.13293 0.13294 0.23512 0.40491
0.40492 0.48818 0.53534 0.63030 0.63031 0.76396 0.78915 0.78918
0.81345 0.99957
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00154 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-0.43910 -0.13799 -0.13798 -0.11029 0.13293 0.13296 0.23528 0.40491
0.40502 0.48851 0.53539 0.63030 0.63031 0.76397 0.78915 0.78943
0.81462 1.00144
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99564 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-0.43912 -0.13799 -0.13799 -0.11029 0.13293 0.13293 0.23519 0.40491
0.40492 0.48824 0.53537 0.63030 0.63037 0.76399 0.78914 0.78928
0.81374 1.00100
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99910 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 2 -35.167695459545 -8.569E-01 2.918E-05 2.017E+02
prteigrs : about to open file t85o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.18388 Average Vxc (hartree)= -0.51141
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.55715 -0.20782 -0.18707 -0.18707 0.10525 0.10525 0.16798 0.35083
0.35083 0.36894 0.52511 0.58842 0.58842 0.72879 0.74430 0.74430
0.75184 0.96979
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.55715 -0.20782 -0.18707 -0.18707 0.10525 0.10525 0.16798 0.35083
0.35083 0.36894 0.52511 0.58842 0.58842 0.72879 0.74430 0.74430
0.75184 0.96981
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.55715 -0.20782 -0.18707 -0.18707 0.10525 0.10525 0.16798 0.35083
0.35083 0.36894 0.52511 0.58842 0.58842 0.72879 0.74430 0.74430
0.75184 0.96979
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.55715 -0.20782 -0.18707 -0.18707 0.10525 0.10525 0.16798 0.35083
0.35083 0.36894 0.52511 0.58842 0.58842 0.72879 0.74430 0.74430
0.75184 0.96979
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.55715 -0.20782 -0.18707 -0.18707 0.10525 0.10525 0.16798 0.35083
0.35083 0.36894 0.52511 0.58842 0.58842 0.72879 0.74430 0.74430
0.75184 0.96979
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-0.55715 -0.20782 -0.18707 -0.18707 0.10525 0.10525 0.16798 0.35083
0.35083 0.36894 0.52511 0.58842 0.58842 0.72879 0.74430 0.74430
0.75184 0.96979
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-0.55715 -0.20782 -0.18707 -0.18707 0.10525 0.10525 0.16798 0.35083
0.35083 0.36894 0.52511 0.58842 0.58842 0.72879 0.74430 0.74430
0.75184 0.96980
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-0.55715 -0.20782 -0.18707 -0.18707 0.10525 0.10525 0.16798 0.35083
0.35083 0.36894 0.52511 0.58842 0.58842 0.72879 0.74430 0.74430
0.75184 0.96980
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 3 -35.843075892290 -6.754E-01 8.936E-02 1.261E+00
prteigrs : about to open file t85o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.15533 Average Vxc (hartree)= -0.50039
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.90528 -0.29741 -0.24536 -0.24535 0.11494 0.11499 0.14107 0.20740
0.28484 0.28497 0.58361 0.58374 0.59625 0.65922 0.75380 0.75382
0.80674 1.00139
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.03426 2.03453 1.93036 0.00083
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.90529 -0.29741 -0.24536 -0.24535 0.11494 0.11499 0.14107 0.20740
0.28484 0.28497 0.58359 0.58375 0.59625 0.65922 0.75380 0.75382
0.80674 1.00141
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.03428 2.03455 1.93036 0.00083
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.90529 -0.29741 -0.24536 -0.24535 0.11494 0.11499 0.14107 0.20740
0.28484 0.28498 0.58358 0.58373 0.59625 0.65922 0.75380 0.75382
0.80674 1.00139
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.03428 2.03453 1.93036 0.00083
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.90529 -0.29741 -0.24536 -0.24535 0.11494 0.11499 0.14107 0.20740
0.28484 0.28497 0.58360 0.58374 0.59625 0.65922 0.75380 0.75382
0.80674 1.00139
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.03427 2.03453 1.93036 0.00083
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.90529 -0.29741 -0.24536 -0.24535 0.11494 0.11499 0.14107 0.20740
0.28484 0.28498 0.58358 0.58373 0.59625 0.65922 0.75380 0.75382
0.80674 1.00139
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.03429 2.03453 1.93036 0.00083
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-0.90529 -0.29741 -0.24536 -0.24535 0.11494 0.11499 0.14107 0.20740
0.28484 0.28497 0.58361 0.58374 0.59625 0.65922 0.75380 0.75382
0.80674 1.00139
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.03426 2.03455 1.93036 0.00083
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-0.90529 -0.29741 -0.24536 -0.24535 0.11494 0.11499 0.14107 0.20740
0.28484 0.28497 0.58360 0.58374 0.59625 0.65922 0.75380 0.75382
0.80674 1.00140
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.03427 2.03455 1.93036 0.00083
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-0.90529 -0.29741 -0.24536 -0.24535 0.11494 0.11499 0.14107 0.20740
0.28484 0.28497 0.58361 0.58374 0.59625 0.65922 0.75380 0.75382
0.80674 1.00140
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.03426 2.03455 1.93036 0.00083
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 4 -35.853069600864 -9.994E-03 2.569E-04 1.287E-01
prteigrs : about to open file t85o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.16893 Average Vxc (hartree)= -0.50160
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.86919 -0.28079 -0.22811 -0.22811 0.12707 0.12707 0.15434 0.22786
0.30199 0.30199 0.59529 0.59529 0.60324 0.67401 0.76389 0.76389
0.81574 1.00994
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.02714 2.02714 1.94553 0.00019
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.86919 -0.28079 -0.22811 -0.22811 0.12707 0.12707 0.15434 0.22786
0.30199 0.30199 0.59529 0.59529 0.60324 0.67401 0.76389 0.76389
0.81574 1.00994
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.02714 2.02714 1.94553 0.00019
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.86919 -0.28079 -0.22811 -0.22811 0.12707 0.12707 0.15434 0.22786
0.30199 0.30199 0.59529 0.59529 0.60324 0.67401 0.76389 0.76389
0.81574 1.00994
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.02714 2.02714 1.94553 0.00019
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.86919 -0.28079 -0.22811 -0.22811 0.12707 0.12707 0.15434 0.22786
0.30199 0.30199 0.59529 0.59529 0.60324 0.67401 0.76389 0.76389
0.81574 1.00994
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.02714 2.02714 1.94553 0.00019
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.86919 -0.28079 -0.22811 -0.22811 0.12707 0.12707 0.15434 0.22786
0.30199 0.30199 0.59529 0.59529 0.60324 0.67401 0.76389 0.76389
0.81574 1.00994
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.02714 2.02714 1.94553 0.00019
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-0.86919 -0.28079 -0.22811 -0.22811 0.12707 0.12707 0.15434 0.22786
0.30199 0.30199 0.59529 0.59529 0.60324 0.67401 0.76389 0.76389
0.81574 1.00994
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.02714 2.02714 1.94553 0.00019
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-0.86919 -0.28079 -0.22811 -0.22811 0.12707 0.12707 0.15434 0.22786
0.30199 0.30199 0.59529 0.59529 0.60324 0.67401 0.76389 0.76389
0.81574 1.00994
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.02714 2.02714 1.94553 0.00019
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-0.86919 -0.28079 -0.22811 -0.22811 0.12707 0.12707 0.15434 0.22786
0.30199 0.30199 0.59529 0.59529 0.60324 0.67401 0.76389 0.76389
0.81574 1.00994
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.02714 2.02714 1.94553 0.00019
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 5 -35.850428258511 2.641E-03 5.624E-04 8.256E-01
prteigrs : about to open file t85o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.16761 Average Vxc (hartree)= -0.50068
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.90609 -0.28654 -0.23333 -0.23333 0.12739 0.12739 0.15340 0.21605
0.29712 0.29712 0.59420 0.59420 0.60569 0.66830 0.76342 0.76342
0.82128 1.00856
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.03515 2.03515 1.92813 0.00158
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.90609 -0.28654 -0.23333 -0.23333 0.12739 0.12739 0.15340 0.21605
0.29712 0.29712 0.59420 0.59420 0.60569 0.66830 0.76342 0.76342
0.82128 1.00856
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.03515 2.03515 1.92813 0.00158
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.90609 -0.28654 -0.23333 -0.23333 0.12739 0.12739 0.15340 0.21605
0.29712 0.29712 0.59420 0.59420 0.60569 0.66830 0.76342 0.76342
0.82128 1.00856
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.03515 2.03515 1.92813 0.00158
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.90609 -0.28654 -0.23333 -0.23333 0.12739 0.12739 0.15340 0.21605
0.29712 0.29712 0.59420 0.59420 0.60569 0.66830 0.76342 0.76342
0.82128 1.00856
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.03515 2.03515 1.92813 0.00158
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.90609 -0.28654 -0.23333 -0.23333 0.12739 0.12739 0.15340 0.21605
0.29712 0.29712 0.59420 0.59420 0.60569 0.66830 0.76342 0.76342
0.82128 1.00856
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.03515 2.03515 1.92813 0.00158
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-0.90609 -0.28654 -0.23333 -0.23333 0.12739 0.12739 0.15340 0.21605
0.29712 0.29712 0.59420 0.59420 0.60569 0.66830 0.76342 0.76342
0.82128 1.00856
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.03515 2.03515 1.92813 0.00158
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-0.90609 -0.28654 -0.23333 -0.23333 0.12739 0.12739 0.15340 0.21605
0.29712 0.29712 0.59420 0.59420 0.60569 0.66830 0.76342 0.76342
0.82128 1.00856
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.03515 2.03515 1.92813 0.00158
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-0.90609 -0.28654 -0.23333 -0.23333 0.12739 0.12739 0.15340 0.21605
0.29712 0.29712 0.59420 0.59420 0.60569 0.66830 0.76342 0.76342
0.82128 1.00856
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.03515 2.03515 1.92813 0.00158
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 6 -35.853373710971 -2.945E-03 2.219E-04 2.575E-03
prteigrs : about to open file t85o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.17023 Average Vxc (hartree)= -0.50145
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.87907 -0.28092 -0.22726 -0.22726 0.12875 0.12875 0.15572 0.22554
0.30301 0.30301 0.59557 0.59557 0.60307 0.67274 0.76353 0.76353
0.81937 1.00805
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.02882 2.02882 1.94192 0.00043
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.87907 -0.28092 -0.22726 -0.22726 0.12875 0.12875 0.15572 0.22554
0.30301 0.30301 0.59557 0.59557 0.60307 0.67274 0.76353 0.76353
0.81937 1.00805
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.02882 2.02882 1.94192 0.00043
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.87907 -0.28092 -0.22726 -0.22726 0.12875 0.12875 0.15572 0.22554
0.30301 0.30301 0.59557 0.59557 0.60307 0.67274 0.76353 0.76353
0.81937 1.00805
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.02882 2.02882 1.94192 0.00043
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.87907 -0.28092 -0.22726 -0.22726 0.12875 0.12875 0.15572 0.22554
0.30301 0.30301 0.59557 0.59557 0.60307 0.67274 0.76353 0.76353
0.81937 1.00805
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.02882 2.02882 1.94192 0.00043
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.87907 -0.28092 -0.22726 -0.22726 0.12875 0.12875 0.15572 0.22554
0.30301 0.30301 0.59557 0.59557 0.60307 0.67274 0.76353 0.76353
0.81937 1.00805
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.02882 2.02882 1.94192 0.00043
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-0.87907 -0.28092 -0.22726 -0.22726 0.12875 0.12875 0.15572 0.22554
0.30301 0.30301 0.59557 0.59557 0.60307 0.67274 0.76353 0.76353
0.81937 1.00805
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.02882 2.02882 1.94192 0.00043
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-0.87907 -0.28092 -0.22726 -0.22726 0.12875 0.12875 0.15572 0.22554
0.30301 0.30301 0.59557 0.59557 0.60307 0.67274 0.76353 0.76353
0.81937 1.00805
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.02882 2.02882 1.94192 0.00043
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-0.87907 -0.28092 -0.22726 -0.22726 0.12875 0.12875 0.15572 0.22554
0.30301 0.30301 0.59557 0.59557 0.60307 0.67274 0.76353 0.76353
0.81937 1.00805
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.02882 2.02882 1.94192 0.00043
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 7 -35.853378444883 -4.734E-06 3.578E-07 1.438E-03
prteigrs : about to open file t85o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.16940 Average Vxc (hartree)= -0.50145
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.87919 -0.28163 -0.22808 -0.22808 0.12792 0.12792 0.15489 0.22499
0.30217 0.30217 0.59482 0.59482 0.60223 0.67197 0.76277 0.76277
0.81858 1.00726
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.02886 2.02886 1.94188 0.00041
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.87919 -0.28163 -0.22808 -0.22808 0.12792 0.12792 0.15489 0.22499
0.30217 0.30217 0.59482 0.59482 0.60223 0.67197 0.76277 0.76277
0.81858 1.00726
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.02886 2.02886 1.94188 0.00041
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.87919 -0.28163 -0.22808 -0.22808 0.12792 0.12792 0.15489 0.22499
0.30217 0.30217 0.59482 0.59482 0.60223 0.67197 0.76277 0.76277
0.81858 1.00726
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.02886 2.02886 1.94188 0.00041
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.87919 -0.28163 -0.22808 -0.22808 0.12792 0.12792 0.15489 0.22499
0.30217 0.30217 0.59482 0.59482 0.60223 0.67197 0.76277 0.76277
0.81858 1.00726
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.02886 2.02886 1.94188 0.00041
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.87919 -0.28163 -0.22808 -0.22808 0.12792 0.12792 0.15489 0.22499
0.30217 0.30217 0.59482 0.59482 0.60223 0.67197 0.76277 0.76277
0.81858 1.00726
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.02886 2.02886 1.94188 0.00041
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-0.87919 -0.28163 -0.22808 -0.22808 0.12792 0.12792 0.15489 0.22499
0.30217 0.30217 0.59482 0.59482 0.60223 0.67197 0.76277 0.76277
0.81858 1.00726
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.02886 2.02886 1.94188 0.00041
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-0.87919 -0.28163 -0.22808 -0.22808 0.12792 0.12792 0.15489 0.22499
0.30217 0.30217 0.59482 0.59482 0.60223 0.67197 0.76277 0.76277
0.81858 1.00726
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.02886 2.02886 1.94188 0.00041
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-0.87919 -0.28163 -0.22808 -0.22808 0.12792 0.12792 0.15489 0.22499
0.30217 0.30217 0.59482 0.59482 0.60223 0.67197 0.76277 0.76277
0.81858 1.00726
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.02886 2.02886 1.94188 0.00041
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 8 -35.853382776646 -4.332E-06 1.356E-06 2.011E-04
prteigrs : about to open file t85o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.16943 Average Vxc (hartree)= -0.50149
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.87743 -0.28137 -0.22785 -0.22785 0.12788 0.12788 0.15490 0.22556
0.30239 0.30239 0.59484 0.59484 0.60201 0.67217 0.76272 0.76272
0.81837 1.00719
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.02855 2.02855 1.94255 0.00036
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.87743 -0.28137 -0.22785 -0.22785 0.12788 0.12788 0.15490 0.22556
0.30239 0.30239 0.59484 0.59484 0.60201 0.67217 0.76272 0.76272
0.81837 1.00719
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.02855 2.02855 1.94255 0.00036
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.87743 -0.28137 -0.22785 -0.22785 0.12788 0.12788 0.15490 0.22556
0.30239 0.30239 0.59484 0.59484 0.60201 0.67217 0.76272 0.76272
0.81837 1.00719
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.02855 2.02855 1.94255 0.00036
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.87743 -0.28137 -0.22785 -0.22785 0.12788 0.12788 0.15490 0.22556
0.30239 0.30239 0.59484 0.59484 0.60201 0.67217 0.76272 0.76272
0.81837 1.00719
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.02855 2.02855 1.94255 0.00036
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.87743 -0.28137 -0.22785 -0.22785 0.12788 0.12788 0.15490 0.22556
0.30239 0.30239 0.59484 0.59484 0.60201 0.67217 0.76272 0.76272
0.81837 1.00719
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.02855 2.02855 1.94255 0.00036
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-0.87743 -0.28137 -0.22785 -0.22785 0.12788 0.12788 0.15490 0.22556
0.30239 0.30239 0.59484 0.59484 0.60201 0.67217 0.76272 0.76272
0.81837 1.00719
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.02855 2.02855 1.94255 0.00036
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-0.87743 -0.28137 -0.22785 -0.22785 0.12788 0.12788 0.15490 0.22556
0.30239 0.30239 0.59484 0.59484 0.60201 0.67217 0.76272 0.76272
0.81837 1.00719
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.02855 2.02855 1.94255 0.00036
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-0.87743 -0.28137 -0.22785 -0.22785 0.12788 0.12788 0.15490 0.22556
0.30239 0.30239 0.59484 0.59484 0.60201 0.67217 0.76272 0.76272
0.81837 1.00719
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.02855 2.02855 1.94255 0.00036
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 9 -35.853383500466 -7.238E-07 1.784E-07 2.755E-06
prteigrs : about to open file t85o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.16938 Average Vxc (hartree)= -0.50148
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.87805 -0.28149 -0.22794 -0.22794 0.12785 0.12785 0.15486 0.22532
0.30233 0.30233 0.59480 0.59480 0.60201 0.67207 0.76269 0.76269
0.81840 1.00716
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.02865 2.02865 1.94233 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.87805 -0.28149 -0.22794 -0.22794 0.12785 0.12785 0.15486 0.22532
0.30233 0.30233 0.59480 0.59480 0.60201 0.67207 0.76269 0.76269
0.81840 1.00716
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.02865 2.02865 1.94233 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.87805 -0.28149 -0.22794 -0.22794 0.12785 0.12785 0.15486 0.22532
0.30233 0.30233 0.59480 0.59480 0.60201 0.67207 0.76269 0.76269
0.81840 1.00716
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.02865 2.02865 1.94233 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.87805 -0.28149 -0.22794 -0.22794 0.12785 0.12785 0.15486 0.22532
0.30233 0.30233 0.59480 0.59480 0.60201 0.67207 0.76269 0.76269
0.81840 1.00716
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.02865 2.02865 1.94233 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.87805 -0.28149 -0.22794 -0.22794 0.12785 0.12785 0.15486 0.22532
0.30233 0.30233 0.59480 0.59480 0.60201 0.67207 0.76269 0.76269
0.81840 1.00716
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.02865 2.02865 1.94233 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-0.87805 -0.28149 -0.22794 -0.22794 0.12785 0.12785 0.15486 0.22532
0.30233 0.30233 0.59480 0.59480 0.60201 0.67207 0.76269 0.76269
0.81840 1.00716
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.02865 2.02865 1.94233 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-0.87805 -0.28149 -0.22794 -0.22794 0.12785 0.12785 0.15486 0.22532
0.30233 0.30233 0.59480 0.59480 0.60201 0.67207 0.76269 0.76269
0.81840 1.00716
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.02865 2.02865 1.94233 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-0.87805 -0.28149 -0.22794 -0.22794 0.12785 0.12785 0.15486 0.22532
0.30233 0.30233 0.59480 0.59480 0.60201 0.67207 0.76269 0.76269
0.81840 1.00716
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.02865 2.02865 1.94233 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 10 -35.853383492600 7.866E-09 1.640E-10 4.887E-06
prteigrs : about to open file t85o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.16939 Average Vxc (hartree)= -0.50148
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.87806 -0.28148 -0.22793 -0.22793 0.12787 0.12787 0.15487 0.22532
0.30234 0.30234 0.59482 0.59482 0.60202 0.67208 0.76270 0.76270
0.81842 1.00717
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.02865 2.02865 1.94231 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.87806 -0.28148 -0.22793 -0.22793 0.12787 0.12787 0.15487 0.22532
0.30234 0.30234 0.59482 0.59482 0.60202 0.67208 0.76270 0.76270
0.81842 1.00717
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.02865 2.02865 1.94231 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.87806 -0.28148 -0.22793 -0.22793 0.12787 0.12787 0.15487 0.22532
0.30234 0.30234 0.59482 0.59482 0.60202 0.67208 0.76270 0.76270
0.81842 1.00717
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.02865 2.02865 1.94231 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.87806 -0.28148 -0.22793 -0.22793 0.12787 0.12787 0.15487 0.22532
0.30234 0.30234 0.59482 0.59482 0.60202 0.67208 0.76270 0.76270
0.81842 1.00717
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.02865 2.02865 1.94231 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.87806 -0.28148 -0.22793 -0.22793 0.12787 0.12787 0.15487 0.22532
0.30234 0.30234 0.59482 0.59482 0.60202 0.67208 0.76270 0.76270
0.81842 1.00717
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.02865 2.02865 1.94231 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-0.87806 -0.28148 -0.22793 -0.22793 0.12787 0.12787 0.15487 0.22532
0.30234 0.30234 0.59482 0.59482 0.60202 0.67208 0.76270 0.76270
0.81842 1.00717
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.02865 2.02865 1.94231 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-0.87806 -0.28148 -0.22793 -0.22793 0.12787 0.12787 0.15487 0.22532
0.30234 0.30234 0.59482 0.59482 0.60202 0.67208 0.76270 0.76270
0.81842 1.00717
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.02865 2.02865 1.94231 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-0.87806 -0.28148 -0.22793 -0.22793 0.12787 0.12787 0.15487 0.22532
0.30234 0.30234 0.59482 0.59482 0.60202 0.67208 0.76270 0.76270
0.81842 1.00717
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.02865 2.02865 1.94231 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 11 -35.853383510515 -1.791E-08 3.574E-09 5.838E-09
prteigrs : about to open file t85o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.16939 Average Vxc (hartree)= -0.50148
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.87797 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59482 0.59482 0.60202 0.67209 0.76270 0.76270
0.81841 1.00717
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.87797 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59482 0.59482 0.60202 0.67209 0.76270 0.76270
0.81841 1.00717
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.87797 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59482 0.59482 0.60202 0.67209 0.76270 0.76270
0.81841 1.00717
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.87797 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59482 0.59482 0.60202 0.67209 0.76270 0.76270
0.81841 1.00717
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.87797 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59482 0.59482 0.60202 0.67209 0.76270 0.76270
0.81841 1.00717
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-0.87797 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59482 0.59482 0.60202 0.67209 0.76270 0.76270
0.81841 1.00717
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-0.87797 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59482 0.59482 0.60202 0.67209 0.76270 0.76270
0.81841 1.00717
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-0.87797 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59482 0.59482 0.60202 0.67209 0.76270 0.76270
0.81841 1.00717
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 12 -35.853383510536 -2.156E-11 4.752E-12 7.835E-11
prteigrs : about to open file t85o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.16939 Average Vxc (hartree)= -0.50148
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 13 -35.853383510536 -1.208E-13 3.143E-14 5.256E-13
prteigrs : about to open file t85o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.16939 Average Vxc (hartree)= -0.50148
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 14 -35.853383510536 -9.948E-14 8.011E-16 1.899E-15
prteigrs : about to open file t85o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.16939 Average Vxc (hartree)= -0.50148
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 15 -35.853383510536 -6.395E-14 1.627E-16 5.236E-16
prteigrs : about to open file t85o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.16939 Average Vxc (hartree)= -0.50148
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 16 -35.853383510536 0.000E+00 7.857E-18 1.976E-18
prteigrs : about to open file t85o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.16939 Average Vxc (hartree)= -0.50148
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
ETOT 17 -35.853383510536 2.842E-14 1.702E-18 1.582E-20
prteigrs : about to open file t85o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.16939 Average Vxc (hartree)= -0.50148
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
At SCF step 17 vres2 = 1.58E-20 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.08018074E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.08018074E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.08018074E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.7180000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.7180000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.7180000, ]
lattice_lengths: [ 5.71800, 5.71800, 5.71800, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.8695301E+02
convergence: {deltae: 2.842E-14, res2: 1.582E-20, residm: 1.702E-18, diffor: null, }
etotal : -3.58533835E+01
entropy : 0.00000000E+00
fermie : 1.69392503E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.08018074E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.08018074E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.08018074E-03, ]
pressure_GPa: 9.0622E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ti]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Ni]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.84038091
2 2.00000 5.25320430
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 46.354E-21; max= 17.017E-19
0.2500 0.2500 0.2500 1 1.90856E-19 kpt; spin; max resid(k); each band:
5.57E-23 1.78E-22 1.48E-22 1.48E-22 4.66E-23 4.26E-23 9.18E-23 1.39E-22
1.66E-22 1.70E-22 1.51E-22 1.49E-22 7.63E-24 1.97E-22 4.54E-23 4.51E-23
1.48E-24 1.91E-19
-0.2500 0.2500 0.2500 1 1.70173E-18 kpt; spin; max resid(k); each band:
5.57E-23 1.78E-22 1.48E-22 1.49E-22 4.37E-23 4.48E-23 9.18E-23 1.39E-22
1.67E-22 1.66E-22 1.50E-22 1.50E-22 7.63E-24 1.97E-22 4.59E-23 4.59E-23
2.30E-25 1.70E-18
0.2500 -0.2500 0.2500 1 7.38444E-19 kpt; spin; max resid(k); each band:
5.57E-23 1.78E-22 1.48E-22 1.48E-22 4.34E-23 4.53E-23 9.18E-23 1.39E-22
1.67E-22 1.66E-22 1.50E-22 1.51E-22 7.63E-24 1.97E-22 4.54E-23 4.56E-23
3.82E-25 7.38E-19
-0.2500 -0.2500 0.2500 1 7.15434E-19 kpt; spin; max resid(k); each band:
5.57E-23 1.78E-22 1.48E-22 1.49E-22 4.56E-23 4.32E-23 9.18E-23 1.39E-22
1.66E-22 1.67E-22 1.51E-22 1.49E-22 7.63E-24 1.97E-22 4.55E-23 4.54E-23
2.08E-24 7.15E-19
0.2500 0.2500 -0.2500 1 7.39736E-19 kpt; spin; max resid(k); each band:
5.57E-23 1.78E-22 1.47E-22 1.48E-22 4.52E-23 4.33E-23 9.18E-23 1.39E-22
1.66E-22 1.67E-22 1.51E-22 1.50E-22 7.63E-24 1.97E-22 4.53E-23 4.55E-23
2.84E-25 7.40E-19
-0.2500 0.2500 -0.2500 1 9.06220E-19 kpt; spin; max resid(k); each band:
5.57E-23 1.78E-22 1.49E-22 1.48E-22 4.34E-23 4.54E-23 9.18E-23 1.39E-22
1.67E-22 1.66E-22 1.49E-22 1.51E-22 7.63E-24 1.97E-22 4.55E-23 4.52E-23
7.84E-25 9.06E-19
0.2500 -0.2500 -0.2500 1 7.91837E-19 kpt; spin; max resid(k); each band:
5.57E-23 1.78E-22 1.47E-22 1.48E-22 4.25E-23 4.66E-23 9.18E-23 1.39E-22
1.70E-22 1.66E-22 1.49E-22 1.51E-22 7.63E-24 1.97E-22 4.52E-23 4.57E-23
7.83E-25 7.92E-19
-0.2500 -0.2500 -0.2500 1 8.76484E-19 kpt; spin; max resid(k); each band:
5.57E-23 1.78E-22 1.48E-22 1.48E-22 4.26E-23 4.65E-23 9.18E-23 1.39E-22
1.70E-22 1.66E-22 1.49E-22 1.51E-22 7.63E-24 1.97E-22 4.53E-23 4.55E-23
2.66E-25 8.76E-19
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.51291763935881 1.51291763935881 1.51291763935881
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.718000000000 5.718000000000 5.718000000000 bohr
= 3.025835278718 3.025835278718 3.025835278718 angstroms
prteigrs : about to open file t85o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.16939 Average Vxc (hartree)= -0.50148
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 2, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 3, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 4, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 5, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 6, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 7, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
kpt# 8, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2500 (reduced coord)
-0.87798 -0.28147 -0.22792 -0.22792 0.12786 0.12786 0.15487 0.22535
0.30234 0.30234 0.59481 0.59481 0.60201 0.67209 0.76270 0.76270
0.81841 1.00716
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.02864 2.02864 1.94235 0.00038
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 2.7372E-01 at reduced coord. 0.5000 0.5000 0.5000
)Next maximum= 2.4952E-01 at reduced coord. 0.5000 0.5000 0.5833
) Minimum= 1.1125E-03 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 2.9116E-03 at reduced coord. 0.0833 0.0000 0.0000
Integrated= 1.4000E+01
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 9.26879723445940E+00
hartree : 1.98523841875126E+00
xc : -1.42935821641380E+01
Ewald energy : -3.43897678578178E+01
psp_core : 9.15219322696063E+00
local_psp : -7.03910783439598E+00
non_local_psp : -5.41428788946284E-01
internal : -3.58576577651268E+01
'-kT*entropy' : 4.27425459043911E-03
total_energy : -3.58533835105363E+01
total_energy_eV : -9.75620181384998E+02
band_energy : -2.41090330979938E+00
...
===> extra information on forces <===
ewald contribution to reduced grads
1 0.000000000000 0.000000000000 0.000000000000
2 -0.000000000000 -0.000000000000 -0.000000000000
nonlocal contribution to red. grads
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
local psp contribution to red. grads
1 -0.000000000000 -0.000000000000 -0.000000000000
2 -0.000000000000 0.000000000000 0.000000000000
core charge xc contribution to reduced grads
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 -0.000000000000 -0.000000000000
residual contribution to red. grads
1 -0.000000000000 0.000000000000 0.000000000000
2 -0.000000000000 -0.000000000000 -0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.08018074E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.08018074E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.08018074E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 9.0622E+01 GPa]
- sigma(1 1)= -9.06220307E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -9.06220307E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -9.06220307E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 8, mband: 18, nsppol: 1, nspinor: 1, nspden: 1, mpw: 73, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 1.40000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.7180000 0.0000000 0.0000000 G(1)= 0.1748863 0.0000000 0.0000000
R(2)= 0.0000000 5.7180000 0.0000000 G(2)= 0.0000000 0.1748863 0.0000000
R(3)= 0.0000000 0.0000000 5.7180000 G(3)= 0.0000000 0.0000000 0.1748863
Unit cell volume ucvol= 1.8695301E+02 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= 12 12 12
ecut(hartree)= 4.000 => boxcut(ratio)= 2.33100
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= 5.433554 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t85o_DS1_WFK
- newkpt: read input wf with ikpt,npw= 1 69, make ikpt,npw= 1 71
- newkpt: read input wf with ikpt,npw= 2 69, make ikpt,npw= 2 71
- newkpt: read input wf with ikpt,npw= 3 69, make ikpt,npw= 3 71
- newkpt: read input wf with ikpt,npw= 4 69, make ikpt,npw= 4 71
- newkpt: read input wf with ikpt,npw= 5 69, make ikpt,npw= 5 73
- newkpt: read input wf with ikpt,npw= 6 69, make ikpt,npw= 6 73
- newkpt: read input wf with ikpt,npw= 7 69, make ikpt,npw= 7 73
- newkpt: read input wf with ikpt,npw= 8 69, make ikpt,npw= 8 73
================================================================================
prteigrs : about to open file t85o_DS2_EIG
Non-SCF case, kpt 1 ( 0.25000 0.25000 0.29167), residuals and eigenvalues=
2.47E-20 8.05E-19 1.43E-19 7.98E-20 3.03E-19 4.52E-20 5.59E-19 4.10E-19
8.20E-19 4.70E-19 3.40E-19 1.72E-19 9.23E-19 5.88E-19 5.85E-19 8.24E-19
6.01E-19 3.53E-06
-8.7600E-01 -2.8591E-01 -2.3787E-01 -2.2270E-01 1.0428E-01 1.0996E-01
1.4242E-01 2.4102E-01 3.0631E-01 3.4219E-01 5.7533E-01 5.9506E-01
6.0754E-01 6.6893E-01 7.7103E-01 7.8023E-01 8.3866E-01 9.9864E-01
Non-SCF case, kpt 2 ( -0.25000 0.25000 0.29167), residuals and eigenvalues=
9.62E-19 2.76E-19 2.55E-19 2.20E-19 1.65E-19 1.26E-19 1.16E-19 1.29E-19
3.97E-19 9.29E-19 5.82E-19 2.27E-19 5.75E-19 5.66E-19 3.55E-19 5.43E-19
7.98E-19 3.23E-05
-8.7600E-01 -2.8591E-01 -2.3787E-01 -2.2270E-01 1.0428E-01 1.0996E-01
1.4242E-01 2.4102E-01 3.0631E-01 3.4219E-01 5.7533E-01 5.9506E-01
6.0754E-01 6.6893E-01 7.7103E-01 7.8023E-01 8.3866E-01 9.9995E-01
Non-SCF case, kpt 3 ( 0.25000 -0.25000 0.29167), residuals and eigenvalues=
2.19E-20 4.00E-20 6.58E-19 2.33E-19 1.23E-19 1.28E-19 1.72E-19 1.34E-19
4.76E-19 3.29E-19 5.99E-19 3.40E-19 8.64E-19 5.73E-19 6.69E-19 4.15E-19
1.33E-18 2.91E-05
-8.7600E-01 -2.8591E-01 -2.3787E-01 -2.2270E-01 1.0428E-01 1.0996E-01
1.4242E-01 2.4102E-01 3.0631E-01 3.4219E-01 5.7533E-01 5.9506E-01
6.0754E-01 6.6893E-01 7.7103E-01 7.8023E-01 8.3866E-01 9.9954E-01
Non-SCF case, kpt 4 ( -0.25000 -0.25000 0.29167), residuals and eigenvalues=
2.43E-20 8.40E-19 1.03E-19 1.19E-19 2.33E-19 4.80E-20 5.69E-19 9.85E-19
3.11E-19 5.28E-19 3.11E-19 5.28E-19 2.81E-19 6.12E-19 5.63E-19 7.22E-19
3.75E-17 3.48E-06
-8.7600E-01 -2.8591E-01 -2.3787E-01 -2.2270E-01 1.0428E-01 1.0996E-01
1.4242E-01 2.4102E-01 3.0631E-01 3.4219E-01 5.7533E-01 5.9506E-01
6.0754E-01 6.6893E-01 7.7103E-01 7.8023E-01 8.3866E-01 9.9863E-01
Non-SCF case, kpt 5 ( 0.25000 0.25000 -0.20833), residuals and eigenvalues=
2.58E-19 2.32E-19 3.23E-19 3.60E-19 9.32E-20 8.58E-20 5.37E-19 1.91E-19
1.41E-19 8.64E-20 1.90E-19 7.89E-19 9.36E-19 3.49E-19 2.81E-19 7.69E-19
4.82E-17 4.03E-05
-8.8147E-01 -2.8273E-01 -2.3286E-01 -2.0879E-01 1.2705E-01 1.5205E-01
1.6794E-01 1.9412E-01 2.6758E-01 2.8507E-01 5.7615E-01 5.8036E-01
6.2179E-01 6.5303E-01 7.5576E-01 7.6421E-01 8.1239E-01 9.8871E-01
Non-SCF case, kpt 6 ( -0.25000 0.25000 -0.20833), residuals and eigenvalues=
3.53E-19 6.53E-20 1.18E-20 1.47E-19 2.08E-19 6.89E-20 1.17E-19 4.05E-19
2.10E-19 3.42E-19 2.05E-19 2.86E-19 2.23E-19 3.32E-19 7.10E-19 7.46E-19
1.01E-17 5.24E-06
-8.8147E-01 -2.8273E-01 -2.3286E-01 -2.0879E-01 1.2705E-01 1.5205E-01
1.6794E-01 1.9412E-01 2.6758E-01 2.8507E-01 5.7615E-01 5.8036E-01
6.2179E-01 6.5303E-01 7.5576E-01 7.6421E-01 8.1239E-01 9.8807E-01
Non-SCF case, kpt 7 ( 0.25000 -0.25000 -0.20833), residuals and eigenvalues=
2.91E-19 1.37E-19 4.18E-19 1.49E-19 7.70E-20 9.87E-20 6.76E-20 4.45E-19
9.27E-19 4.54E-19 2.99E-19 7.47E-19 2.91E-19 5.05E-19 9.05E-19 6.20E-19
4.07E-17 1.36E-05
-8.8147E-01 -2.8273E-01 -2.3286E-01 -2.0879E-01 1.2705E-01 1.5205E-01
1.6794E-01 1.9412E-01 2.6758E-01 2.8507E-01 5.7615E-01 5.8036E-01
6.2179E-01 6.5303E-01 7.5576E-01 7.6421E-01 8.1239E-01 9.8820E-01
Non-SCF case, kpt 8 ( -0.25000 -0.25000 -0.20833), residuals and eigenvalues=
3.53E-19 6.06E-20 3.85E-19 2.37E-19 5.93E-20 4.79E-20 1.24E-19 4.96E-19
1.73E-19 1.88E-19 3.37E-19 6.46E-19 2.42E-19 4.08E-19 8.25E-19 4.63E-19
1.85E-17 4.38E-06
-8.8147E-01 -2.8273E-01 -2.3286E-01 -2.0879E-01 1.2705E-01 1.5205E-01
1.6794E-01 1.9412E-01 2.6758E-01 2.8507E-01 5.7615E-01 5.8036E-01
6.2179E-01 6.5303E-01 7.5576E-01 7.6421E-01 8.1239E-01 9.8806E-01
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.7180000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.7180000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.7180000, ]
lattice_lengths: [ 5.71800, 5.71800, 5.71800, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.8695301E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.849E-19, diffor: 0.000E+00, }
etotal : -3.58533835E+01
entropy : 0.00000000E+00
fermie : 1.69392503E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ti]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Ni]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.84038091
2 2.00000 5.25320430
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.185E-20; max= 98.493E-20
0.2500 0.2500 0.2917 1 3.52894E-06 kpt; spin; max resid(k); each band:
2.47E-20 8.05E-19 1.43E-19 7.98E-20 3.03E-19 4.52E-20 5.59E-19 4.10E-19
8.20E-19 4.70E-19 3.40E-19 1.72E-19 9.23E-19 5.88E-19 5.85E-19 8.24E-19
6.01E-19 3.53E-06
-0.2500 0.2500 0.2917 1 3.23293E-05 kpt; spin; max resid(k); each band:
9.62E-19 2.76E-19 2.55E-19 2.20E-19 1.65E-19 1.26E-19 1.16E-19 1.29E-19
3.97E-19 9.29E-19 5.82E-19 2.27E-19 5.75E-19 5.66E-19 3.55E-19 5.43E-19
7.98E-19 3.23E-05
0.2500 -0.2500 0.2917 1 2.91401E-05 kpt; spin; max resid(k); each band:
2.19E-20 4.00E-20 6.58E-19 2.33E-19 1.23E-19 1.28E-19 1.72E-19 1.34E-19
4.76E-19 3.29E-19 5.99E-19 3.40E-19 8.64E-19 5.73E-19 6.69E-19 4.15E-19
1.33E-18 2.91E-05
-0.2500 -0.2500 0.2917 1 3.47972E-06 kpt; spin; max resid(k); each band:
2.43E-20 8.40E-19 1.03E-19 1.19E-19 2.33E-19 4.80E-20 5.69E-19 9.85E-19
3.11E-19 5.28E-19 3.11E-19 5.28E-19 2.81E-19 6.12E-19 5.63E-19 7.22E-19
3.75E-17 3.48E-06
0.2500 0.2500 -0.2083 1 4.03120E-05 kpt; spin; max resid(k); each band:
2.58E-19 2.32E-19 3.23E-19 3.60E-19 9.32E-20 8.58E-20 5.37E-19 1.91E-19
1.41E-19 8.64E-20 1.90E-19 7.89E-19 9.36E-19 3.49E-19 2.81E-19 7.69E-19
4.82E-17 4.03E-05
-0.2500 0.2500 -0.2083 1 5.23910E-06 kpt; spin; max resid(k); each band:
3.53E-19 6.53E-20 1.18E-20 1.47E-19 2.08E-19 6.89E-20 1.17E-19 4.05E-19
2.10E-19 3.42E-19 2.05E-19 2.86E-19 2.23E-19 3.32E-19 7.10E-19 7.46E-19
1.01E-17 5.24E-06
0.2500 -0.2500 -0.2083 1 1.35537E-05 kpt; spin; max resid(k); each band:
2.91E-19 1.37E-19 4.18E-19 1.49E-19 7.70E-20 9.87E-20 6.76E-20 4.45E-19
9.27E-19 4.54E-19 2.99E-19 7.47E-19 2.91E-19 5.05E-19 9.05E-19 6.20E-19
4.07E-17 1.36E-05
-0.2500 -0.2500 -0.2083 1 4.37681E-06 kpt; spin; max resid(k); each band:
3.53E-19 6.06E-20 3.85E-19 2.37E-19 5.93E-20 4.79E-20 1.24E-19 4.96E-19
1.73E-19 1.88E-19 3.37E-19 6.46E-19 2.42E-19 4.08E-19 8.25E-19 4.63E-19
1.85E-17 4.38E-06
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.51291763935881 1.51291763935881 1.51291763935881
length scales= 5.718000000000 5.718000000000 5.718000000000 bohr
= 3.025835278718 3.025835278718 3.025835278718 angstroms
prteigrs : about to open file t85o_DS2_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 0.2917 (reduced coord)
-0.87600 -0.28591 -0.23787 -0.22270 0.10428 0.10996 0.14242 0.24102
0.30631 0.34219 0.57533 0.59506 0.60754 0.66893 0.77103 0.78023
0.83866 0.99864
kpt# 2, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 0.2917 (reduced coord)
-0.87600 -0.28591 -0.23787 -0.22270 0.10428 0.10996 0.14242 0.24102
0.30631 0.34219 0.57533 0.59506 0.60754 0.66893 0.77103 0.78023
0.83866 0.99995
kpt# 3, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 0.2917 (reduced coord)
-0.87600 -0.28591 -0.23787 -0.22270 0.10428 0.10996 0.14242 0.24102
0.30631 0.34219 0.57533 0.59506 0.60754 0.66893 0.77103 0.78023
0.83866 0.99954
kpt# 4, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 0.2917 (reduced coord)
-0.87600 -0.28591 -0.23787 -0.22270 0.10428 0.10996 0.14242 0.24102
0.30631 0.34219 0.57533 0.59506 0.60754 0.66893 0.77103 0.78023
0.83866 0.99863
kpt# 5, nband= 18, wtk= 0.12500, kpt= 0.2500 0.2500 -0.2083 (reduced coord)
-0.88147 -0.28273 -0.23286 -0.20879 0.12705 0.15205 0.16794 0.19412
0.26758 0.28507 0.57615 0.58036 0.62179 0.65303 0.75576 0.76421
0.81239 0.98871
kpt# 6, nband= 18, wtk= 0.12500, kpt= -0.2500 0.2500 -0.2083 (reduced coord)
-0.88147 -0.28273 -0.23286 -0.20879 0.12705 0.15205 0.16794 0.19412
0.26758 0.28507 0.57615 0.58036 0.62179 0.65303 0.75576 0.76421
0.81239 0.98807
kpt# 7, nband= 18, wtk= 0.12500, kpt= 0.2500 -0.2500 -0.2083 (reduced coord)
-0.88147 -0.28273 -0.23286 -0.20879 0.12705 0.15205 0.16794 0.19412
0.26758 0.28507 0.57615 0.58036 0.62179 0.65303 0.75576 0.76421
0.81239 0.98820
kpt# 8, nband= 18, wtk= 0.12500, kpt= -0.2500 -0.2500 -0.2083 (reduced coord)
-0.88147 -0.28273 -0.23286 -0.20879 0.12705 0.15205 0.16794 0.19412
0.26758 0.28507 0.57615 0.58036 0.62179 0.65303 0.75576 0.76421
0.81239 0.98806
Total charge density [el/Bohr^3]
) Maximum= 2.7372E-01 at reduced coord. 0.5000 0.5000 0.5000
)Next maximum= 2.4952E-01 at reduced coord. 0.5000 0.5000 0.5833
) Minimum= 1.1125E-03 at reduced coord. 0.0000 0.0000 0.0000
)Next minimum= 2.9116E-03 at reduced coord. 0.0833 0.0000 0.0000
Integrated= 1.4000E+01
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 8, mband: 18, nsppol: 1, nspinor: 1, nspden: 1, mpw: 73, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 1.40000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.7180000 0.0000000 0.0000000 G(1)= 0.1748863 0.0000000 0.0000000
R(2)= 0.0000000 5.7180000 0.0000000 G(2)= 0.0000000 0.1748863 0.0000000
R(3)= 0.0000000 0.0000000 5.7180000 G(3)= 0.0000000 0.0000000 0.1748863
Unit cell volume ucvol= 1.8695301E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0417 ngfft= 12 12 12
ecut(hartree)= 4.000 => boxcut(ratio)= 2.31481
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= 5.358350 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 3 ipert= 1
3) idir= 1 ipert= 2
4) idir= 3 ipert= 2
================================================================================
The perturbation idir= 2 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.041667
Perturbation : displacement of atom 1 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 4 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.400000E+01 and 1.358770E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 15.291155742751 -1.907E+01 3.853E-02 4.443E+02
ETOT 2 12.691632932043 -2.600E+00 6.119E-04 1.520E+02
ETOT 3 11.358706563775 -1.333E+00 1.217E-04 1.679E+00
ETOT 4 11.350915681219 -7.791E-03 2.130E-06 6.969E+00
ETOT 5 11.350528252213 -3.874E-04 9.830E-08 5.914E+00
ETOT 6 11.350646250973 1.180E-04 3.330E-08 2.106E+01
ETOT 7 11.350265858992 -3.804E-04 4.211E-10 3.496E-02
ETOT 8 11.350264044320 -1.815E-06 9.892E-10 1.835E-05
ETOT 9 11.350264043663 -6.573E-10 3.196E-12 4.196E-05
ETOT 10 11.350264042225 -1.438E-09 2.553E-13 6.074E-07
ETOT 11 11.350264042236 1.088E-11 2.166E-15 1.248E-06
ETOT 12 11.350264042226 -9.940E-12 4.028E-17 7.039E-07
ETOT 13 11.350264042213 -1.278E-11 4.309E-17 3.494E-11
At SCF step 13 vres2 = 3.49E-11 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 94.295E-19; max= 43.090E-18
0.2500 0.2500 0.2500 1 3.05419E-17 kpt; spin; max resid(k); each band:
6.26E-18 7.14E-18 4.43E-18 5.28E-18 5.73E-18 9.79E-18 8.95E-18 4.60E-18
9.58E-18 2.48E-18 2.81E-18 6.34E-18 5.43E-18 6.44E-18 3.05E-17 2.78E-17
-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 3.69981E-17 kpt; spin; max resid(k); each band:
3.85E-18 3.02E-18 4.56E-18 5.70E-18 7.18E-18 1.05E-17 1.13E-17 5.30E-18
8.91E-18 3.49E-18 4.77E-18 5.47E-18 4.78E-18 8.47E-18 3.70E-17 2.15E-17
-1.00E-01-1.00E-01
0.2500 0.2500 -0.2500 1 4.30904E-17 kpt; spin; max resid(k); each band:
1.91E-17 2.31E-18 2.81E-18 5.18E-18 6.47E-18 1.45E-17 4.39E-18 1.23E-17
7.29E-18 4.95E-18 3.97E-18 4.84E-18 1.46E-17 1.16E-17 4.31E-17 6.42E-18
-1.00E-01-1.00E-01
-0.2500 0.2500 -0.2500 1 3.66586E-17 kpt; spin; max resid(k); each band:
1.42E-17 3.45E-18 2.12E-18 6.01E-18 7.88E-18 1.17E-17 5.52E-18 9.19E-18
4.79E-18 5.48E-19 3.70E-18 3.38E-18 1.66E-17 9.74E-18 3.67E-17 1.47E-17
-1.00E-01-1.00E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.32586161E+01 eigvalue= -3.31917919E-01 local= 2.60480623E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.46416248E+01 Hartree= 3.86151494E+00 xc= -1.49504804E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 7.09836621E+00 enl0= 3.58269319E-01 enl1= -1.13789378E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.30102814E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.31484250E+00 fr.nonlo= 5.67774207E+00 Ewald= 2.92710536E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.94815297E+00 frxc 2 = 4.50602341E-02
Resulting in :
2DEtotal= 0.1135026404E+02 Ha. Also 2DEtotal= 0.308856391765E+03 eV
(2DErelax= -2.3010281367E+01 Ha. 2DEnonrelax= 3.4360545409E+01 Ha)
( non-var. 2DEtotal : 1.1350264091E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.041667
Perturbation : displacement of atom 1 along direction 3
Found 8 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 2 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.400000E+01 and 1.358770E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 125945520.57124 1.259E+08 3.126E-01 6.978E+12
ETOT 2 29749926.004156 -9.620E+07 1.042E+00 1.648E+12
ETOT 3 40305.982966205 -2.971E+07 1.849E-01 2.223E+09
ETOT 4 388.67009166453 -3.992E+04 6.697E-02 2.060E+07
ETOT 5 11.224395752234 -3.774E+02 3.959E-03 5.446E+03
ETOT 6 11.108459484623 -1.159E-01 1.176E-05 1.617E+03
ETOT 7 11.052572357918 -5.589E-02 1.813E-05 2.020E+02
ETOT 8 11.048249893252 -4.322E-03 2.427E-07 3.045E+01
ETOT 9 11.047972839795 -2.771E-04 1.292E-08 1.829E+01
ETOT 10 11.047637031131 -3.358E-04 4.837E-09 8.517E-01
ETOT 11 11.047617648237 -1.938E-05 4.418E-09 7.899E-04
ETOT 12 11.047618285381 6.371E-07 1.170E-11 3.689E-02
ETOT 13 11.047617645962 -6.394E-07 3.318E-12 1.745E-03
ETOT 14 11.047617615223 -3.074E-08 1.974E-14 4.277E-05
ETOT 15 11.047617614981 -2.417E-10 6.835E-15 2.972E-05
ETOT 16 11.047617614524 -4.567E-10 7.536E-16 4.463E-06
ETOT 17 11.047617614444 -7.984E-11 8.046E-17 5.417E-08
ETOT 18 11.047617614444 -4.690E-13 5.803E-18 3.814E-08
ETOT 19 11.047617614443 -4.476E-13 1.203E-18 3.215E-09
At SCF step 19 vres2 = 3.22E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.946E-20; max= 12.026E-19
0.2500 0.2500 0.2500 1 1.20261E-18 kpt; spin; max resid(k); each band:
2.14E-19 4.35E-19 3.23E-19 1.06E-19 2.12E-19 2.54E-19 3.97E-19 6.89E-20
3.84E-19 1.43E-19 4.77E-20 4.83E-20 6.37E-19 4.19E-19 1.20E-18 3.99E-19
-1.00E-01-1.00E-01
0.2500 0.2500 -0.2500 1 6.30634E-19 kpt; spin; max resid(k); each band:
1.42E-19 1.97E-20 3.61E-19 9.34E-20 1.86E-19 1.64E-19 2.88E-19 4.07E-19
5.38E-19 2.64E-19 1.33E-19 6.01E-20 5.10E-19 2.55E-19 6.31E-19 5.61E-19
-1.00E-01-1.00E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.37649379E+01 eigvalue= -3.43885769E-01 local= 2.97187759E-01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -1.04936199E+02 Hartree= 3.88989757E+01 xc= -1.55847061E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 7.22601591E+00 enl0= 2.84375680E-01 enl1= -1.22020730E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -5.85691352E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.31484250E+00 fr.nonlo= 5.67774207E+00 Ewald= 6.45283291E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -1.94922105E+00 frxc 2 = 4.50602341E-02
Resulting in :
2DEtotal= 0.1104761761E+02 Ha. Also 2DEtotal= 0.300620963645E+03 eV
(2DErelax= -5.8569135233E+01 Ha. 2DEnonrelax= 6.9616752847E+01 Ha)
( non-var. 2DEtotal : 1.1047616972E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.041667
Perturbation : displacement of atom 2 along direction 1
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 4 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.400000E+01 and 1.358770E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 171.57963572125 -1.101E+01 2.558E-01 2.165E+04
ETOT 2 65.394159480211 -1.062E+02 5.168E-03 7.935E+03
ETOT 3 7.7341842110086 -5.766E+01 1.198E-02 5.348E+01
ETOT 4 7.3067311354179 -4.275E-01 3.535E-04 1.011E+01
ETOT 5 7.2938539702369 -1.288E-02 7.487E-06 5.583E+01
ETOT 6 7.2935371231403 -3.168E-04 2.535E-07 6.576E+01
ETOT 7 7.2923891585207 -1.148E-03 6.323E-09 1.512E+00
ETOT 8 7.2922958691774 -9.329E-05 1.346E-08 4.564E-04
ETOT 9 7.2922956876876 -1.815E-07 8.317E-11 9.555E-05
ETOT 10 7.2922956840687 -3.619E-09 2.026E-12 2.195E-06
ETOT 11 7.2922956844050 3.363E-10 2.461E-14 2.359E-05
ETOT 12 7.2922956841007 -3.042E-10 7.717E-16 6.753E-06
ETOT 13 7.2922956839802 -1.206E-10 3.827E-17 3.366E-08
ETOT 14 7.2922956839790 -1.165E-12 4.302E-17 2.705E-09
At SCF step 14 vres2 = 2.71E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.002E-18; max= 43.021E-18
0.2500 0.2500 0.2500 1 1.93215E-17 kpt; spin; max resid(k); each band:
4.69E-18 1.73E-17 9.33E-18 6.18E-18 7.85E-18 1.23E-17 1.75E-17 1.07E-17
6.26E-18 5.29E-18 2.49E-18 5.96E-18 3.16E-18 3.98E-18 1.93E-17 1.36E-17
-1.00E-01-1.00E-01
-0.2500 0.2500 0.2500 1 3.57460E-17 kpt; spin; max resid(k); each band:
7.53E-18 6.77E-18 6.82E-18 5.57E-18 1.33E-17 1.40E-17 1.37E-17 1.21E-17
4.54E-18 2.16E-18 2.80E-18 3.52E-18 2.80E-18 1.09E-17 3.57E-17 2.14E-17
-1.00E-01-1.00E-01
0.2500 0.2500 -0.2500 1 4.30209E-17 kpt; spin; max resid(k); each band:
6.78E-18 6.90E-18 3.75E-18 8.21E-18 1.41E-17 7.15E-18 9.55E-18 2.91E-17
8.74E-18 2.48E-17 5.95E-18 6.46E-18 6.23E-18 1.07E-17 4.30E-17 2.57E-17
-1.00E-01-1.00E-01
-0.2500 0.2500 -0.2500 1 3.15864E-17 kpt; spin; max resid(k); each band:
3.39E-18 4.26E-18 3.99E-18 5.82E-18 7.99E-18 7.97E-18 6.02E-18 2.40E-17
1.80E-17 1.78E-18 1.04E-17 2.38E-17 3.69E-18 4.53E-18 2.01E-17 3.16E-17
-1.00E-01-1.00E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 8.83123092E+01 eigvalue= -3.40124963E-02 local= -2.53790466E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.69053683E+02 Hartree= 8.11685407E+01 xc= -1.56077152E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 4.41046180E+01 enl0= 2.73014438E+00 enl1= -8.15359928E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.75294838E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.02968653E+02 fr.nonlo= 4.02093284E+01 Ewald= 2.91060395E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.54679098E+02 frxc 2 = 2.64982210E+02
Resulting in :
2DEtotal= 0.7292295684E+01 Ha. Also 2DEtotal= 0.198433457077E+03 eV
(2DErelax= -1.7529483772E+02 Ha. 2DEnonrelax= 1.8258713340E+02 Ha)
( non-var. 2DEtotal : 7.2922956095E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.041667
Perturbation : displacement of atom 2 along direction 3
Found 8 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 2 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.400000E+01 and 1.358770E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 793918198.13042 7.939E+08 1.074E+00 4.399E+13
ETOT 2 187760237.29539 -6.062E+08 6.594E+00 1.040E+13
ETOT 3 247845.69006349 -1.875E+08 1.198E+00 1.367E+10
ETOT 4 3185.1016477973 -2.447E+05 3.984E-01 1.740E+08
ETOT 5 5.3389994596299 -3.180E+03 2.107E-02 1.250E+03
ETOT 6 4.4365796658572 -9.024E-01 2.570E-04 1.675E+02
ETOT 7 4.3005745095233 -1.360E-01 8.131E-05 2.926E+03
ETOT 8 4.2284408261528 -7.213E-02 5.877E-06 3.683E+01
ETOT 9 4.2293282217121 8.874E-04 6.601E-08 1.038E+02
ETOT 10 4.2274268953477 -1.901E-03 4.299E-08 3.932E+00
ETOT 11 4.2273425376005 -8.436E-05 1.247E-08 5.386E-03
ETOT 12 4.2273429145288 3.769E-07 5.987E-11 3.254E-02
ETOT 13 4.2273424441507 -4.704E-07 1.009E-12 6.643E-03
ETOT 14 4.2273423267897 -1.174E-07 4.348E-14 1.444E-04
ETOT 15 4.2273423270984 3.087E-10 1.922E-14 1.649E-04
ETOT 16 4.2273423242477 -2.851E-09 4.595E-15 7.406E-06
ETOT 17 4.2273423241429 -1.048E-10 6.141E-16 1.946E-06
ETOT 18 4.2273423241580 1.506E-11 9.192E-16 2.367E-06
ETOT 19 4.2273423241148 -4.314E-11 4.626E-17 1.710E-07
ETOT 20 4.2273423241090 -5.798E-12 1.876E-17 1.105E-10
At SCF step 20 vres2 = 1.11E-10 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 48.793E-19; max= 18.756E-18
0.2500 0.2500 0.2500 1 1.87556E-17 kpt; spin; max resid(k); each band:
1.52E-18 4.64E-19 3.40E-18 6.67E-19 3.12E-18 8.05E-18 1.78E-18 2.45E-18
1.82E-18 4.97E-19 1.01E-18 5.95E-18 1.56E-17 1.88E-17 4.77E-18 4.61E-18
-1.00E-01-1.00E-01
0.2500 0.2500 -0.2500 1 1.70215E-17 kpt; spin; max resid(k); each band:
1.29E-18 7.80E-18 1.25E-18 9.69E-19 6.82E-18 4.77E-18 1.70E-17 3.93E-18
4.95E-18 4.66E-18 6.57E-18 4.38E-18 3.72E-18 3.99E-18 6.36E-18 3.24E-18
-1.00E-01-1.00E-01
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 9.19489037E+01 eigvalue= -8.13149912E-02 local= -2.67947234E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.12310830E+02 Hartree= 3.02599867E+02 xc= -1.58302268E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 4.40275644E+01 enl0= 2.84769203E+00 enl1= -8.51246949E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.98717763E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.02968653E+02 fr.nonlo= 4.02093284E+01 Ewald= 2.49464012E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = -2.54679098E+02 frxc 2 = 2.64982210E+02
Resulting in :
2DEtotal= 0.4227342324E+01 Ha. Also 2DEtotal= 0.115031834689E+03 eV
(2DErelax= -3.9871776310E+02 Ha. 2DEnonrelax= 4.0294510542E+02 Ha)
( non-var. 2DEtotal : 4.2273430151E+00 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
Ewald part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 29.2710535715 -0.0000000000
1 1 2 1 0.0000000000 -0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 -28.7974224007 3.7912525831
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 -0.0000000000
2 1 1 1 0.0000000000 -0.0000000000
2 1 2 1 29.2710535715 -0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 -28.7974224007 3.7912525831
2 1 3 2 0.0000000000 -0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 64.5283290943 0.0000000000
3 1 1 2 0.0000000000 -0.0000000000
3 1 2 2 0.0000000000 -0.0000000000
3 1 3 2 57.5948448014 -7.5825051663
1 2 1 1 -28.7974224007 -3.7912525831
1 2 2 1 0.0000000000 -0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 29.1060395251 -0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 -0.0000000000 -0.0000000000
2 2 1 1 0.0000000000 -0.0000000000
2 2 2 1 -28.7974224007 -3.7912525831
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 29.1060395251 -0.0000000000
2 2 3 2 0.0000000000 -0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 57.5948448014 7.5825051663
3 2 1 2 -0.0000000000 -0.0000000000
3 2 2 2 0.0000000000 -0.0000000000
3 2 3 2 249.4640115426 -0.0000000000
Frozen wf local part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 1.3148425014 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 1.3148425014 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 1.3148425014 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 102.9686534732 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 102.9686534732 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 102.9686534732 0.0000000000
Frozen wf non-local part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 5.6777420684 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 5.6777420684 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 5.6777420684 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 40.2093284244 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 40.2093284244 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 40.2093284244 0.0000000000
Frozen wf xc core (1) part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -1.9481529661 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0145971181 -0.0019217471
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 -1.9481529661 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0145971181 -0.0019217471
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -1.9492210510 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0145970682 -0.0019217405
1 2 1 1 0.0145971181 0.0019217471
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 -254.6790979104 0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0145971181 0.0019217471
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 -254.6790979104 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0145970682 0.0019217405
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 -254.6790979103 0.0000000000
Frozen wf xc core (2) part of the dynamical matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.0450602341 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0450602341 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.0450602341 0.0000000000
3 1 1 2 0.0000000000 0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.0000000000 0.0000000000
1 2 1 1 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 264.9822098906 0.0000000000
1 2 2 2 -0.0000000000 0.0000000000
1 2 3 2 -0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 -0.0000000000 0.0000000000
2 2 2 2 264.9822098906 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 0.0000000000 0.0000000000
3 2 1 2 -0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 264.9822098906 0.0000000000
Non-stationary local part of the 2-order matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -17.3208124169 0.0001688810
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 17.5697949403 -2.3131083950
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 -0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 -0.0000669013 0.0001590381
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -52.4680993685 0.0000018861
3 1 1 2 -0.0006751366 0.0003151343
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 -68.8238244006 9.0608286566
1 2 1 1 19.2039432681 2.5285563543
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 -134.5268413689 -0.0002211467
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 -0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 -0.0000000000 0.0000000000
2 2 2 2 0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 -0.0000756969 -0.0000113396
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -66.5839236484 -8.7659355817
3 2 1 2 -0.0000410856 0.0000355519
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 -356.1554149597 -0.0000000799
Non-stationary non-local part of the 2nd-order matrix
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 -5.6894689015 -0.0001688692
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -0.0234375438 0.0031841949
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 0.0000284939 -0.0000147381
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 -6.1010365066 -0.0000006558
3 1 1 2 -0.0003418881 0.0000120992
3 1 2 2 0.0000000000 0.0000000000
3 1 3 2 0.3158122652 -0.0415780775
1 2 1 1 -1.6575859405 -0.2186322446
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 -40.7679964247 0.0002212214
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 2 1 0.0000000000 0.0000000000
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 0.0013831839 0.0001617113
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -1.9240911303 -0.2533122519
3 2 1 2 -0.0003622497 -0.0002640189
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 -42.5623474458 -0.0000000036
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 11.3502640908 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 -11.2364678861 1.4794066360
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 -0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 11.3502640908 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 -11.2364678861 1.4794066360
2 1 3 2 0.0000000000 -0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 11.0476169720 0.0000000000
3 1 1 2 0.0000000000 -0.0000000000
3 1 2 2 0.0000000000 -0.0000000000
3 1 3 2 -10.8985702658 1.4348236723
1 2 1 1 -11.2364679550 -1.4794067264
1 2 2 1 0.0000000000 -0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 7.2922956095 -0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 -0.0000000000 -0.0000000000
2 2 1 1 0.0000000000 -0.0000000000
2 2 2 1 -11.2364679550 -1.4794067264
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 7.2922956095 -0.0000000000
2 2 3 2 0.0000000000 -0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -10.8985729091 -1.4348209268
3 2 1 2 -0.0000000000 -0.0000000000
3 2 2 2 0.0000000000 -0.0000000000
3 2 3 2 4.2273430151 -0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 1 0.3471503956 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 -0.3436699129 0.0452479867
1 1 2 2 0.0000000000 0.0000000000
1 1 3 2 0.0000000000 -0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 2 1 0.3471503956 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 2 2 -0.3436699129 0.0452479867
2 1 3 2 0.0000000000 -0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 0.3378938650 0.0000000000
3 1 1 2 0.0000000000 -0.0000000000
3 1 2 2 0.0000000000 -0.0000000000
3 1 3 2 -0.3333352377 0.0438844067
1 2 1 1 -0.3436699150 -0.0452479895
1 2 2 1 0.0000000000 -0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 0.2230365113 -0.0000000000
1 2 2 2 0.0000000000 0.0000000000
1 2 3 2 -0.0000000000 -0.0000000000
2 2 1 1 0.0000000000 -0.0000000000
2 2 2 1 -0.3436699150 -0.0452479895
2 2 3 1 0.0000000000 0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 0.2230365113 -0.0000000000
2 2 3 2 0.0000000000 -0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 0.0000000000
3 2 3 1 -0.3333353186 -0.0438843227
3 2 1 2 -0.0000000000 -0.0000000000
3 2 2 2 0.0000000000 -0.0000000000
3 2 3 2 0.1292942427 -0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.04167
Phonon energies in Hartree :
-1.088765E-03 -8.239116E-04 -8.239116E-04 2.503061E-03 2.596345E-03
2.596345E-03
Phonon frequencies in cm-1 :
- -2.389563E+02 -1.808277E+02 -1.808277E+02 5.493584E+02 5.698319E+02
- 5.698319E+02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.7180000000E+00 5.7180000000E+00 5.7180000000E+00 Bohr
amu 4.78800000E+01 5.86900000E+01
asr 0
chneut 0
diemix 3.00000000E-01
ecut 4.00000000E+00 Hartree
etotal1 -3.5853383511E+01
etotal3 4.2273423241E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getden1 0
getden2 1
getden3 0
getwfk1 0
getwfk2 1
getwfk3 1
getwfq1 0
getwfq2 0
getwfq3 2
iscf1 7
iscf2 -2
iscf3 7
jdtset 1 2 3
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kptopt 3
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.14360000E+01
P mkmem 8
P mkqmem 8
P mk1mem 8
natom 2
nband 18
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
ndtset 3
ngfft 12 12 12
nkpt 8
nqpt1 0
nqpt2 1
nqpt3 1
nstep 20
nsym 48
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.028639 2.028639
1.942346 0.000375 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.028639 2.028639
1.942346 0.000375 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.028639 2.028639
1.942346 0.000375 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.028639 2.028639
1.942346 0.000375 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.028639 2.028639
1.942346 0.000375 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.028639 2.028639
1.942346 0.000375 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.028639 2.028639
1.942346 0.000375 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.028639 2.028639
1.942346 0.000375 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 4
optdriver1 0
optdriver2 0
optdriver3 1
prtpot1 0
prtpot2 0
prtpot3 1
prtvol 10
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 4.16666667E-02
qpt3 0.00000000E+00 0.00000000E+00 4.16666667E-02
rfphon1 0
rfphon2 0
rfphon3 1
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 221
strten1 -3.0801807363E-03 -3.0801807363E-03 -3.0801807363E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
tolvrs1 1.00000000E-18
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-08
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-18
tolwfr3 0.00000000E+00
tsmear 2.00000000E-02 Hartree
typat 1 2
wtk 0.12500 0.12500 0.12500 0.12500 0.12500 0.12500
0.12500 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5129176394E+00 1.5129176394E+00 1.5129176394E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.8590000000E+00 2.8590000000E+00 2.8590000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 22.00000 28.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
-
- [3] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
- interatomic force constants from density-functional perturbation theory,
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 2.4 wall= 2.4
================================================================================
Calculation completed.
.Delivered 23 WARNINGs and 16 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.4 wall= 2.4
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