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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 19h08 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t75/t75.abi
- output file -> t75.abo
- root for input files -> t75i
- root for output files -> t75o
DATASET 1 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 2
mpw = 65 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 1.900 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.014 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 2 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 2
mpw = 65 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 1.900 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.014 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 3 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 2
mpw = 65 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 1.900 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.014 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 4 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 2
mpw = 65 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 1.998 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 5 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 9
lnmax = 9 mgfft = 12 mpssoang = 5 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 2
mpw = 65 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 2.139 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 6 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 9
lnmax = 9 mgfft = 12 mpssoang = 5 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 2
mpw = 65 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 2.139 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.015 Mbytes.
================================================================================
DATASET 7 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 9
lnmax = 9 mgfft = 12 mpssoang = 5 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 2
nsppol = 1 nsym = 12 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 2
mpw = 65 nfft = 1728 nkpt = 2
================================================================================
P This job should need less than 2.139 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.026 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 9.0000000000E+00 9.0000000000E+00 9.0000000000E+00 Bohr
amu 2.08980370E+02
ecut 2.00000000E+00 Hartree
- fftalg 512
getwfk1 0
getwfk2 -1
getwfk3 -1
getwfk4 2
getwfk5 1
getwfk6 4
getwfk7 6
jdtset 1 2 3 4 5 6 7
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.72466966E+01
P mkmem 2
natom 2
nband1 6
nband2 6
nband3 6
nband4 12
nband5 12
nband6 12
nband7 12
ndtset 7
ngfft 12 12 12
nkpt 2
nspinor1 1
nspinor2 1
nspinor3 1
nspinor4 2
nspinor5 2
nspinor6 2
nspinor7 2
nstep 20
nsym 12
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
occ4 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
occ5 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
occ6 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
occ7 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
occopt 4
optforces 1
rprim 5.5318805038E-01 0.0000000000E+00 8.3305640920E-01
-2.7659402519E-01 4.7907490470E-01 8.3305640920E-01
-2.7659402519E-01 -4.7907490470E-01 8.3305640920E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
so_psp1 1
so_psp2 1
so_psp3 1
so_psp4 0
so_psp5 1
so_psp6 1
so_psp7 1
spgroup 166
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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
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
toldff 1.00000000E-07
tsmear 2.00000000E-02 Hartree
typat 1 1
wtk 0.25000 0.75000
xangst1 3.0130606284E-18 -8.3654077188E-17 2.7375820290E+00
-3.0130606284E-18 8.3654077188E-17 -2.7375820290E+00
xangst2 -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
xangst3 -5.6324488883E-18 3.2369309393E-17 2.7613870901E+00
5.6324488883E-18 -3.2369309393E-17 -2.7613870901E+00
xangst4 -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
xangst5 3.0130606284E-18 -8.3654077188E-17 2.7375820290E+00
-3.0130606284E-18 8.3654077188E-17 -2.7375820290E+00
xangst6 -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
xangst7 -5.6324488883E-18 3.2369309393E-17 2.7613870901E+00
5.6324488883E-18 -3.2369309393E-17 -2.7613870901E+00
xcart1 5.6938594095E-18 -1.5808329578E-16 5.1732803011E+00
-5.6938594095E-18 1.5808329578E-16 -5.1732803011E+00
xcart2 -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
xcart3 -1.0643785856E-17 6.1169129863E-17 5.2182653472E+00
1.0643785856E-17 -6.1169129863E-17 -5.2182653472E+00
xcart4 -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
xcart5 5.6938594095E-18 -1.5808329578E-16 5.1732803011E+00
-5.6938594095E-18 1.5808329578E-16 -5.1732803011E+00
xcart6 -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
xcart7 -1.0643785856E-17 6.1169129863E-17 5.2182653472E+00
1.0643785856E-17 -6.1169129863E-17 -5.2182653472E+00
xred1 2.3000000000E-01 2.3000000000E-01 2.3000000000E-01
-2.3000000000E-01 -2.3000000000E-01 -2.3000000000E-01
xred2 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
xred3 2.3200000000E-01 2.3200000000E-01 2.3200000000E-01
-2.3200000000E-01 -2.3200000000E-01 -2.3200000000E-01
xred4 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
xred5 2.3000000000E-01 2.3000000000E-01 2.3000000000E-01
-2.3000000000E-01 -2.3000000000E-01 -2.3000000000E-01
xred6 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
xred7 2.3200000000E-01 2.3200000000E-01 2.3200000000E-01
-2.3200000000E-01 -2.3200000000E-01 -2.3200000000E-01
znucl 83.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 2, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 65, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+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)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
Unit cell volume ucvol= 4.8283574E+02 bohr^3
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
- 83.00000 5.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6050000
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 34.79471556
--- l ekb(1:nproj) -->
0 -0.901401 -0.217891 1.555038
1 -0.989901 1.571994
2 3.344673
pspatm: atomic psp has been read and splines computed
6.95894311E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 65.000 65.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.676410521961 -1.068E+01 5.258E-04 2.692E+00 1.551E-03 1.551E-03
ETOT 2 -10.687514537493 -1.110E-02 2.807E-05 2.262E-01 6.822E-03 8.373E-03
ETOT 3 -10.688507852298 -9.933E-04 1.518E-05 1.724E-03 2.937E-03 1.131E-02
ETOT 4 -10.688513008132 -5.156E-06 1.482E-06 2.630E-05 3.785E-04 1.093E-02
ETOT 5 -10.688513119927 -1.118E-07 1.334E-08 8.196E-07 8.269E-05 1.101E-02
ETOT 6 -10.688513121500 -1.573E-09 1.815E-08 2.103E-08 4.753E-06 1.102E-02
ETOT 7 -10.688513121558 -5.829E-11 1.836E-10 1.136E-09 2.147E-07 1.102E-02
ETOT 8 -10.688513121562 -3.832E-12 2.525E-10 1.965E-11 3.058E-07 1.102E-02
ETOT 9 -10.688513121562 -8.349E-14 2.682E-12 1.961E-13 1.318E-08 1.102E-02
ETOT 10 -10.688513121562 -8.882E-15 3.667E-12 3.489E-16 4.022E-09 1.102E-02
At SCF step 10, forces are converged :
for the second time, max diff in force= 4.022E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.15816397E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.15816397E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.01837219E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.9786925, 0.0000000, 7.4975077, ]
- [ -2.4893462, 4.3116741, 7.4975077, ]
- [ -2.4893462, -4.3116741, 7.4975077, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 4.8283574E+02
convergence: {deltae: -8.882E-15, res2: 3.489E-16, residm: 3.667E-12, diffor: 4.022E-09, }
etotal : -1.06885131E+01
entropy : 0.00000000E+00
fermie : 5.88442250E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.15816397E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.15816397E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.01837219E-03, ]
pressure_GPa: -2.0104E+01
xred :
- [ 2.3000E-01, 2.3000E-01, 2.3000E-01, Bi]
- [ -2.3000E-01, -2.3000E-01, -2.3000E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -1.30058683E-18, -1.98010904E-18, 1.10192255E-02, ]
- [ 1.30058683E-18, 1.98010904E-18, -1.10192255E-02, ]
force_length_stats: {min: 1.10192255E-02, max: 1.10192255E-02, mean: 1.10192255E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.23471157
2 2.00000 1.23471157
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.978E-14; max= 36.667E-13
reduced coordinates (array xred) for 2 atoms
0.230000000000 0.230000000000 0.230000000000
-0.230000000000 -0.230000000000 -0.230000000000
rms dE/dt= 8.2617E-02; max dE/dt= 8.2617E-02; dE/dt below (all hartree)
1 -0.082616727816 -0.082616727816 -0.082616727816
2 0.082616727816 0.082616727816 0.082616727816
cartesian coordinates (angstrom) at end:
1 0.00000000000000 -0.00000000000000 2.73758202901219
2 -0.00000000000000 0.00000000000000 -2.73758202901219
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.01101922549609
2 0.00000000000000 0.00000000000000 -0.01101922549609
frms,max,avg= 6.3619528E-03 1.1019225E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.56663130978910
2 0.00000000000000 0.00000000000000 -0.56663130978910
frms,max,avg= 3.2714474E-01 5.6663131E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
= 4.762594877310 4.762594877310 4.762594877310 angstroms
prteigrs : about to open file t75o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.05884 Average Vxc (hartree)= -0.30585
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.35219 -0.16947 0.00628 0.00628 0.04312 0.11451
occupation numbers for kpt# 1
2.00000 2.00000 2.00332 2.00332 1.99294 0.00040
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.78565867249226E+00
hartree : 4.03211312798356E-01
xc : -2.61400270265798E+00
Ewald energy : -1.12965911577194E+01
psp_core : 1.44126513565306E+00
local_psp : -1.97343918802209E+00
non_local_psp : 5.64701334426546E-01
internal : -1.06891965930293E+01
'-kT*entropy' : 6.83471466870819E-04
total_energy : -1.06885131215624E+01
total_energy_eV : -2.90849233443482E+02
band_energy : -1.22214560028633E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.15816397E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.15816397E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.01837219E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.0104E+01 GPa]
- sigma(1 1)= 1.51758398E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.51758398E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.99615392E+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: 2, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 65, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+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, }
...
mkfilename : getwfk/=0, take file _WFK 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)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
Unit cell volume ucvol= 4.8283574E+02 bohr^3
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t75o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 65.000 65.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.688705249209 -1.069E+01 8.719E-10 5.139E-02 1.423E-02 1.423E-02
ETOT 2 -10.688986094836 -2.808E-04 2.177E-10 2.144E-04 3.937E-03 1.029E-02
ETOT 3 -10.688986880649 -7.858E-07 7.399E-09 1.230E-05 1.919E-04 1.010E-02
ETOT 4 -10.688986923079 -4.243E-08 5.520E-10 1.203E-07 4.915E-05 1.005E-02
ETOT 5 -10.688986923368 -2.889E-10 2.905E-12 7.888E-09 4.717E-08 1.005E-02
ETOT 6 -10.688986923389 -2.166E-11 3.970E-13 3.293E-11 3.080E-07 1.005E-02
ETOT 7 -10.688986923389 -9.415E-14 7.067E-15 6.917E-14 1.313E-08 1.005E-02
ETOT 8 -10.688986923389 5.329E-15 9.078E-18 8.209E-16 1.855E-09 1.005E-02
At SCF step 8, forces are converged :
for the second time, max diff in force= 1.855E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.28291576E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.28291576E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.02511569E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.9786925, 0.0000000, 7.4975077, ]
- [ -2.4893462, 4.3116741, 7.4975077, ]
- [ -2.4893462, -4.3116741, 7.4975077, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 4.8283574E+02
convergence: {deltae: 5.329E-15, res2: 8.209E-16, residm: 9.078E-18, diffor: 1.855E-09, }
etotal : -1.06889869E+01
entropy : 0.00000000E+00
fermie : 5.86941901E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.28291576E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.28291576E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.02511569E-03, ]
pressure_GPa: -2.0415E+01
xred :
- [ 2.3100E-01, 2.3100E-01, 2.3100E-01, Bi]
- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 5.39160214E-19, -5.52766529E-19, 1.00498864E-02, ]
- [ -5.39160214E-19, 5.52766529E-19, -1.00498864E-02, ]
force_length_stats: {min: 1.00498864E-02, max: 1.00498864E-02, mean: 1.00498864E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.23375231
2 2.00000 1.23375231
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.768E-19; max= 90.780E-19
reduced coordinates (array xred) for 2 atoms
0.231000000000 0.231000000000 0.231000000000
-0.231000000000 -0.231000000000 -0.231000000000
rms dE/dt= 7.5349E-02; max dE/dt= 7.5349E-02; dE/dt below (all hartree)
1 -0.075349100173 -0.075349100173 -0.075349100173
2 0.075349100173 0.075349100173 0.075349100173
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 2.74948455957311
2 0.00000000000000 0.00000000000000 -2.74948455957311
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 0.01004988635699
2 -0.00000000000000 0.00000000000000 -0.01004988635699
frms,max,avg= 5.8023046E-03 1.0049886E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 0.51678589132375
2 -0.00000000000000 0.00000000000000 -0.51678589132375
frms,max,avg= 2.9836647E-01 5.1678589E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
= 4.762594877310 4.762594877310 4.762594877310 angstroms
prteigrs : about to open file t75o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.05869 Average Vxc (hartree)= -0.30593
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.35078 -0.17103 0.00739 0.00739 0.04303 0.11422
occupation numbers for kpt# 1
2.00000 2.00000 2.00440 2.00440 1.99077 0.00041
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 2.78245209761363E+00
hartree : 3.97231598914209E-01
xc : -2.61264450628291E+00
Ewald energy : -1.13058438878511E+01
psp_core : 1.44126513565306E+00
local_psp : -1.95540387000395E+00
non_local_psp : 5.63253680434416E-01
internal : -1.06896897515226E+01
'-kT*entropy' : 7.02828133268917E-04
total_energy : -1.06889869233893E+01
total_energy_eV : -2.90862126246868E+02
band_energy : -1.21893687675919E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.28291576E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.28291576E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.02511569E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.0415E+01 GPa]
- sigma(1 1)= 1.55428722E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.55428722E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.01599399E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 2, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 65, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+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, }
...
mkfilename : getwfk/=0, take file _WFK 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)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
Unit cell volume ucvol= 4.8283574E+02 bohr^3
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t75o_DS2_WFK
_setup2: Arith. and geom. avg. npw (full set) are 65.000 65.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.689127841447 -1.069E+01 8.644E-10 5.275E-02 1.335E-02 1.335E-02
ETOT 2 -10.689416967345 -2.891E-04 2.628E-10 1.966E-04 4.012E-03 9.342E-03
ETOT 3 -10.689417675719 -7.084E-07 6.375E-09 1.221E-05 1.845E-04 9.158E-03
ETOT 4 -10.689417717624 -4.191E-08 5.341E-10 1.277E-07 5.058E-05 9.107E-03
ETOT 5 -10.689417717932 -3.071E-10 3.397E-12 8.189E-09 7.895E-08 9.107E-03
ETOT 6 -10.689417717954 -2.249E-11 4.217E-13 3.048E-11 3.364E-07 9.108E-03
ETOT 7 -10.689417717954 -1.066E-13 1.416E-15 6.260E-14 6.768E-09 9.108E-03
ETOT 8 -10.689417717954 3.020E-14 3.766E-18 7.066E-16 1.183E-09 9.108E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 1.183E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.40068677E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.40068677E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.03211233E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.9786925, 0.0000000, 7.4975077, ]
- [ -2.4893462, 4.3116741, 7.4975077, ]
- [ -2.4893462, -4.3116741, 7.4975077, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 4.8283574E+02
convergence: {deltae: 3.020E-14, res2: 7.066E-16, residm: 3.766E-18, diffor: 1.183E-09, }
etotal : -1.06894177E+01
entropy : 0.00000000E+00
fermie : 5.84900483E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.40068677E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.40068677E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.03211233E-03, ]
pressure_GPa: -2.0715E+01
xred :
- [ 2.3200E-01, 2.3200E-01, 2.3200E-01, Bi]
- [ -2.3200E-01, -2.3200E-01, -2.3200E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 5.19377349E-19, 1.56674432E-19, 9.10771176E-03, ]
- [ -5.19377349E-19, -1.56674432E-19, -9.10771176E-03, ]
force_length_stats: {min: 9.10771176E-03, max: 9.10771176E-03, mean: 9.10771176E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.29385269
2 2.00000 1.29385269
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.484E-20; max= 37.658E-19
reduced coordinates (array xred) for 2 atoms
0.232000000000 0.232000000000 0.232000000000
-0.232000000000 -0.232000000000 -0.232000000000
rms dE/dt= 6.8285E-02; max dE/dt= 6.8285E-02; dE/dt below (all hartree)
1 -0.068285138912 -0.068285138912 -0.068285138912
2 0.068285138912 0.068285138912 0.068285138912
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 2.76138709013403
2 0.00000000000000 -0.00000000000000 -2.76138709013403
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00910771176250
2 -0.00000000000000 -0.00000000000000 -0.00910771176250
frms,max,avg= 5.2583398E-03 9.1077118E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.46833732978803
2 -0.00000000000000 -0.00000000000000 -0.46833732978803
frms,max,avg= 2.7039468E-01 4.6833733E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
= 4.762594877310 4.762594877310 4.762594877310 angstroms
prteigrs : about to open file t75o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.05849 Average Vxc (hartree)= -0.30601
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.34941 -0.17255 0.00845 0.00845 0.04290 0.11393
occupation numbers for kpt# 1
2.00000 2.00000 2.00580 2.00580 1.98797 0.00042
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.77933606385914E+00
hartree : 3.91457489011078E-01
xc : -2.61132536956156E+00
Ewald energy : -1.13146930214133E+01
psp_core : 1.44126513565306E+00
local_psp : -1.93804644694742E+00
non_local_psp : 5.61861335540094E-01
internal : -1.06901448138589E+01
'-kT*entropy' : 7.27095904801867E-04
total_energy : -1.06894177179541E+01
total_energy_eV : -2.90873848763134E+02
band_energy : -1.21590037755001E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.40068677E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.40068677E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.03211233E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.0715E+01 GPa]
- sigma(1 1)= 1.58893664E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.58893664E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.03657879E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 2, mband: 12, nsppol: 1, nspinor: 2, nspden: 1, mpw: 65, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+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, }
...
mkfilename : getwfk/=0, take file _WFK 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)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
Unit cell volume ucvol= 4.8283574E+02 bohr^3
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t75o_DS2_WFK
_setup2: Arith. and geom. avg. npw (full set) are 65.000 65.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.688986923389 -1.069E+01 2.519E-19 5.854E-17 1.005E-02 1.005E-02
ETOT 2 -10.688986923389 8.882E-15 6.833E-21 9.095E-19 1.121E-10 1.005E-02
ETOT 3 -10.688986923389 1.954E-14 2.383E-21 6.638E-20 6.166E-12 1.005E-02
At SCF step 3, forces are converged :
for the second time, max diff in force= 6.166E-12 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.28291573E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.28291573E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.02511570E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.9786925, 0.0000000, 7.4975077, ]
- [ -2.4893462, 4.3116741, 7.4975077, ]
- [ -2.4893462, -4.3116741, 7.4975077, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 4.8283574E+02
convergence: {deltae: 1.954E-14, res2: 6.638E-20, residm: 2.383E-21, diffor: 6.166E-12, }
etotal : -1.06889869E+01
entropy : 0.00000000E+00
fermie : 5.86941899E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.28291573E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.28291573E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.02511570E-03, ]
pressure_GPa: -2.0415E+01
xred :
- [ 2.3100E-01, 2.3100E-01, 2.3100E-01, Bi]
- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 9.06409712E-20, -5.33327762E-19, 1.00498864E-02, ]
- [ -9.06409712E-20, 5.33327762E-19, -1.00498864E-02, ]
force_length_stats: {min: 1.00498864E-02, max: 1.00498864E-02, mean: 1.00498864E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.23375231
2 2.00000 1.23375231
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 21.053E-23; max= 23.834E-22
reduced coordinates (array xred) for 2 atoms
0.231000000000 0.231000000000 0.231000000000
-0.231000000000 -0.231000000000 -0.231000000000
rms dE/dt= 7.5349E-02; max dE/dt= 7.5349E-02; dE/dt below (all hartree)
1 -0.075349100739 -0.075349100739 -0.075349100739
2 0.075349100739 0.075349100739 0.075349100739
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 2.74948455957311
2 0.00000000000000 0.00000000000000 -2.74948455957311
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 0.01004988643248
2 -0.00000000000000 0.00000000000000 -0.01004988643248
frms,max,avg= 5.8023046E-03 1.0049886E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 0.51678589520562
2 -0.00000000000000 0.00000000000000 -0.51678589520562
frms,max,avg= 2.9836648E-01 5.1678590E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
= 4.762594877310 4.762594877310 4.762594877310 angstroms
prteigrs : about to open file t75o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.05869 Average Vxc (hartree)= -0.30593
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 12, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.35078 -0.35078 -0.17103 -0.17103 0.00739 0.00739 0.00739 0.00739
0.04303 0.04303 0.11422 0.11422
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00220 1.00220 1.00220 1.00220
0.99538 0.99538 0.00021 0.00021
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 2.78245209766980E+00
hartree : 3.97231598856963E-01
xc : -2.61264450631202E+00
Ewald energy : -1.13058438878511E+01
psp_core : 1.44126513565306E+00
local_psp : -1.95540386988296E+00
non_local_psp : 5.63253680337367E-01
internal : -1.06896897515289E+01
'-kT*entropy' : 7.02828139530715E-04
total_energy : -1.06889869233893E+01
total_energy_eV : -2.90862126246868E+02
band_energy : -1.21893687680011E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.28291573E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.28291573E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.02511570E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.0415E+01 GPa]
- sigma(1 1)= 1.55428721E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.55428721E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.01599400E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 2, mband: 12, nsppol: 1, nspinor: 2, nspden: 1, mpw: 65, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+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, }
...
mkfilename : getwfk/=0, take file _WFK 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)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
Unit cell volume ucvol= 4.8283574E+02 bohr^3
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/83bi.5.hgh
- Hartwigsen-Goedecker-Hutter psp for Bi, from PRB58, 3641 (1998)
- 83.00000 5.00000 10605 znucl, zion, pspdat
3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.6050000
cc1 = 6.6794370; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.6788580; h11s= 1.3776340; h22s= -0.5136970; h33s= -0.4710280
rrp = 0.7986730; h11p= 0.6555780; h22p= -0.4029320; h33p= 0.0000000
k11p= 0.3053140; k22p= -0.0231340; k33p= 0.0000000
rrd = 0.9346830; h11d= 0.3784760; h22d= 0.0000000; h33d= 0.0000000
k11d= 0.0292170; k22d= 0.0000000; k33d= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 34.79471556
--- l ekb(1:nproj) -->
0 -0.901401 -0.217891 1.555038
1 -0.989901 1.571994
2 3.344673
spin-orbit 1 -0.053970 0.704109
spin-orbit 2 0.258197
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t75o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 65.000 65.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.741632932305 -1.074E+01 5.512E-06 4.929E-02 3.069E-03 3.069E-03
ETOT 2 -10.741856493904 -2.236E-04 1.666E-09 2.082E-03 1.661E-03 4.730E-03
ETOT 3 -10.741865474789 -8.981E-06 1.232E-07 3.767E-05 1.650E-04 4.895E-03
ETOT 4 -10.741865604489 -1.297E-07 1.092E-09 7.321E-07 6.060E-06 4.889E-03
ETOT 5 -10.741865606175 -1.686E-09 9.789E-12 1.037E-08 3.677E-06 4.893E-03
ETOT 6 -10.741865606202 -2.640E-11 1.779E-13 2.941E-10 6.377E-07 4.892E-03
ETOT 7 -10.741865606202 -7.692E-13 3.897E-15 9.031E-12 8.329E-08 4.892E-03
ETOT 8 -10.741865606202 -3.020E-14 4.985E-16 1.523E-13 4.574E-09 4.892E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 4.574E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.02174663E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.02174663E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.03116052E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.9786925, 0.0000000, 7.4975077, ]
- [ -2.4893462, 4.3116741, 7.4975077, ]
- [ -2.4893462, -4.3116741, 7.4975077, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 4.8283574E+02
convergence: {deltae: -3.020E-14, res2: 1.523E-13, residm: 4.985E-16, diffor: 4.574E-09, }
etotal : -1.07418656E+01
entropy : 0.00000000E+00
fermie : 5.46263300E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.02174663E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.02174663E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.03116052E-03, ]
pressure_GPa: -1.9962E+01
xred :
- [ 2.3000E-01, 2.3000E-01, 2.3000E-01, Bi]
- [ -2.3000E-01, -2.3000E-01, -2.3000E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -1.77129913E-18, -4.02896815E-19, 4.89238727E-03, ]
- [ 1.77129913E-18, 4.02896815E-19, -4.89238727E-03, ]
force_length_stats: {min: 4.89238727E-03, max: 4.89238727E-03, mean: 4.89238727E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.27012304
2 2.00000 1.27012304
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 85.656E-18; max= 49.854E-17
reduced coordinates (array xred) for 2 atoms
0.230000000000 0.230000000000 0.230000000000
-0.230000000000 -0.230000000000 -0.230000000000
rms dE/dt= 3.6681E-02; max dE/dt= 3.6681E-02; dE/dt below (all hartree)
1 -0.036680711148 -0.036680711148 -0.036680711148
2 0.036680711148 0.036680711148 0.036680711148
cartesian coordinates (angstrom) at end:
1 0.00000000000000 -0.00000000000000 2.73758202901219
2 -0.00000000000000 0.00000000000000 -2.73758202901219
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00489238727050
2 0.00000000000000 0.00000000000000 -0.00489238727050
frms,max,avg= 2.8246211E-03 4.8923873E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.25157664738444
2 0.00000000000000 0.00000000000000 -0.25157664738444
frms,max,avg= 1.4524785E-01 2.5157665E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
= 4.762594877310 4.762594877310 4.762594877310 angstroms
prteigrs : about to open file t75o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.05463 Average Vxc (hartree)= -0.30508
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 12, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.34954 -0.34954 -0.17088 -0.17088 -0.04285 -0.04285 0.03863 0.03863
0.03931 0.03931 0.07325 0.07325
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00169 1.00169
0.98846 0.98846 0.00807 0.00807
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 2.89041783571610E+00
hartree : 4.27763554296380E-01
xc : -2.62297031518780E+00
Ewald energy : -1.12965911577194E+01
psp_core : 1.44126513565306E+00
local_psp : -2.05855357042369E+00
non_local_psp : 4.75684442547392E-01
internal : -1.07429840751180E+01
'-kT*entropy' : 1.11846891554872E-03
total_energy : -1.07418656062025E+01
total_energy_eV : -2.92301028382907E+02
band_energy : -1.25419966293544E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.02174663E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.02174663E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.03116052E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.9962E+01 GPa]
- sigma(1 1)= 1.47744862E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.47744862E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.03377849E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 2, mband: 12, nsppol: 1, nspinor: 2, nspden: 1, mpw: 65, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+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, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 4.
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)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
Unit cell volume ucvol= 4.8283574E+02 bohr^3
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t75o_DS4_WFK
_setup2: Arith. and geom. avg. npw (full set) are 65.000 65.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.741818964804 -1.074E+01 4.559E-06 5.079E-02 1.809E-03 1.809E-03
ETOT 2 -10.742052366998 -2.334E-04 1.603E-09 1.994E-03 1.850E-03 3.659E-03
ETOT 3 -10.742060989013 -8.622E-06 1.134E-07 4.103E-05 1.615E-04 3.821E-03
ETOT 4 -10.742061133117 -1.441E-07 1.246E-09 7.876E-07 5.294E-06 3.815E-03
ETOT 5 -10.742061134939 -1.823E-09 1.215E-11 1.019E-08 3.736E-06 3.819E-03
ETOT 6 -10.742061134965 -2.574E-11 1.599E-13 2.784E-10 6.793E-07 3.818E-03
ETOT 7 -10.742061134966 -7.159E-13 3.812E-15 9.487E-12 6.488E-08 3.818E-03
ETOT 8 -10.742061134966 -3.020E-14 4.775E-16 2.344E-13 1.349E-08 3.818E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 1.349E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.13518728E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.13518728E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.03750473E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.9786925, 0.0000000, 7.4975077, ]
- [ -2.4893462, 4.3116741, 7.4975077, ]
- [ -2.4893462, -4.3116741, 7.4975077, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 4.8283574E+02
convergence: {deltae: -3.020E-14, res2: 2.344E-13, residm: 4.775E-16, diffor: 1.349E-08, }
etotal : -1.07420611E+01
entropy : 0.00000000E+00
fermie : 5.52542600E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.13518728E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.13518728E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.03750473E-03, ]
pressure_GPa: -2.0247E+01
xred :
- [ 2.3100E-01, 2.3100E-01, 2.3100E-01, Bi]
- [ -2.3100E-01, -2.3100E-01, -2.3100E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 2.98679785E-19, -6.48594019E-19, 3.81831368E-03, ]
- [ -2.98679785E-19, 6.48594019E-19, -3.81831368E-03, ]
force_length_stats: {min: 3.81831368E-03, max: 3.81831368E-03, mean: 3.81831368E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.26945142
2 2.00000 1.26945142
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.158E-17; max= 47.751E-17
reduced coordinates (array xred) for 2 atoms
0.231000000000 0.231000000000 0.231000000000
-0.231000000000 -0.231000000000 -0.231000000000
rms dE/dt= 2.8628E-02; max dE/dt= 2.8628E-02; dE/dt below (all hartree)
1 -0.028627836146 -0.028627836146 -0.028627836146
2 0.028627836146 0.028627836146 0.028627836146
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 2.74948455957311
2 0.00000000000000 0.00000000000000 -2.74948455957311
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 0.00381831367927
2 -0.00000000000000 0.00000000000000 -0.00381831367927
frms,max,avg= 2.2045044E-03 3.8183137E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 0.19634556730323
2 -0.00000000000000 0.00000000000000 -0.19634556730323
frms,max,avg= 1.1336017E-01 1.9634557E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
= 4.762594877310 4.762594877310 4.762594877310 angstroms
prteigrs : about to open file t75o_DS6_EIG
Fermi (or HOMO) energy (hartree) = 0.05525 Average Vxc (hartree)= -0.30517
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 12, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.34816 -0.34816 -0.17238 -0.17238 -0.04203 -0.04203 0.03959 0.03959
0.03997 0.03997 0.07229 0.07229
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99541 0.99541
0.98787 0.98787 0.01524 0.01524
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 2.88788423231369E+00
hartree : 4.21512586011033E-01
xc : -2.62154574749487E+00
Ewald energy : -1.13058438878511E+01
psp_core : 1.44126513565306E+00
local_psp : -2.04040530718377E+00
non_local_psp : 4.74080001559438E-01
internal : -1.07430529869925E+01
'-kT*entropy' : 9.91852026566832E-04
total_energy : -1.07420611349659E+01
total_energy_eV : -2.92306348991145E+02
band_energy : -1.25081723360958E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.13518728E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.13518728E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.03750473E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.0247E+01 GPa]
- sigma(1 1)= 1.51082401E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.51082401E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.05244380E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 2, nkpt: 2, mband: 12, nsppol: 1, nspinor: 2, nspden: 1, mpw: 65, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+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, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 6.
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)= 4.9786925 0.0000000 7.4975077 G(1)= 0.1339040 0.0000000 0.0444592
R(2)= -2.4893462 4.3116741 7.4975077 G(2)= -0.0669520 0.1159642 0.0444592
R(3)= -2.4893462 -4.3116741 7.4975077 G(3)= -0.0669520 -0.1159642 0.0444592
Unit cell volume ucvol= 4.8283574E+02 bohr^3
Angles (23,13,12)= 5.72500000E+01 5.72500000E+01 5.72500000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 2.000 => boxcut(ratio)= 2.09807
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t75o_DS6_WFK
_setup2: Arith. and geom. avg. npw (full set) are 65.000 65.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 7, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.741939674758 -1.074E+01 1.133E-08 5.038E-02 6.989E-03 6.989E-03
ETOT 2 -10.742209391890 -2.697E-04 5.521E-10 3.337E-04 3.807E-03 3.182E-03
ETOT 3 -10.742210719872 -1.328E-06 1.940E-08 1.211E-05 2.769E-04 2.905E-03
ETOT 4 -10.742210761002 -4.113E-08 5.438E-10 1.228E-07 5.319E-05 2.852E-03
ETOT 5 -10.742210761285 -2.833E-10 2.284E-12 8.665E-09 9.521E-08 2.852E-03
ETOT 6 -10.742210761309 -2.393E-11 3.516E-13 4.458E-11 2.494E-07 2.852E-03
ETOT 7 -10.742210761309 -1.332E-13 1.777E-15 3.398E-13 4.068E-08 2.852E-03
ETOT 8 -10.742210761309 8.882E-15 3.932E-17 1.158E-14 5.578E-09 2.852E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 5.578E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.24274475E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.24274475E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.04357981E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.9786925, 0.0000000, 7.4975077, ]
- [ -2.4893462, 4.3116741, 7.4975077, ]
- [ -2.4893462, -4.3116741, 7.4975077, ]
lattice_lengths: [ 9.00000, 9.00000, 9.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 4.8283574E+02
convergence: {deltae: 8.882E-15, res2: 1.158E-14, residm: 3.932E-17, diffor: 5.578E-09, }
etotal : -1.07422108E+01
entropy : 0.00000000E+00
fermie : 5.57877223E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.24274475E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.24274475E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.04357981E-03, ]
pressure_GPa: -2.0518E+01
xred :
- [ 2.3200E-01, 2.3200E-01, 2.3200E-01, Bi]
- [ -2.3200E-01, -2.3200E-01, -2.3200E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -2.16603466E-20, 8.16718093E-20, 2.85218674E-03, ]
- [ 2.16603466E-20, -8.16718093E-20, -2.85218674E-03, ]
force_length_stats: {min: 2.85218674E-03, max: 2.85218674E-03, mean: 2.85218674E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.32982322
2 2.00000 1.32982322
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 78.757E-19; max= 39.317E-18
reduced coordinates (array xred) for 2 atoms
0.232000000000 0.232000000000 0.232000000000
-0.232000000000 -0.232000000000 -0.232000000000
rms dE/dt= 2.1384E-02; max dE/dt= 2.1384E-02; dE/dt below (all hartree)
1 -0.021384291961 -0.021384291961 -0.021384291961
2 0.021384291961 0.021384291961 0.021384291961
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 2.76138709013403
2 0.00000000000000 -0.00000000000000 -2.76138709013403
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.00285218673537
2 0.00000000000000 -0.00000000000000 -0.00285218673537
frms,max,avg= 1.6467108E-03 2.8521867E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 0.14666532654240
2 0.00000000000000 -0.00000000000000 -0.14666532654240
frms,max,avg= 8.4677266E-02 1.4666533E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.000000000000 9.000000000000 9.000000000000 bohr
= 4.762594877310 4.762594877310 4.762594877310 angstroms
prteigrs : about to open file t75o_DS7_EIG
Fermi (or HOMO) energy (hartree) = 0.05579 Average Vxc (hartree)= -0.30525
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 12, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.34683 -0.34683 -0.17382 -0.17382 -0.04127 -0.04127 0.04050 0.04050
0.04060 0.04060 0.07132 0.07132
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.98786 0.98786
0.98570 0.98570 0.02516 0.02516
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 7, }
comment : Components of total free energy in Hartree
kinetic : 2.88550297095573E+00
hartree : 4.15447352705499E-01
xc : -2.62016313911626E+00
Ewald energy : -1.13146930214133E+01
psp_core : 1.44126513565306E+00
local_psp : -2.02293175857909E+00
non_local_psp : 4.72531459823359E-01
internal : -1.07430409999710E+01
'-kT*entropy' : 8.30238661741826E-04
total_energy : -1.07422107613092E+01
total_energy_eV : -2.92310420531009E+02
band_energy : -1.24758497652048E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.24274475E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.24274475E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.04357981E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.0518E+01 GPa]
- sigma(1 1)= 1.54246850E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.54246850E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.07031729E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 9.0000000000E+00 9.0000000000E+00 9.0000000000E+00 Bohr
amu 2.08980370E+02
ecut 2.00000000E+00 Hartree
etotal1 -1.0688513122E+01
etotal2 -1.0688986923E+01
etotal3 -1.0689417718E+01
etotal4 -1.0688986923E+01
etotal5 -1.0741865606E+01
etotal6 -1.0742061135E+01
etotal7 -1.0742210761E+01
fcart1 -1.3005868260E-18 -1.9801090396E-18 1.1019225496E-02
1.3005868260E-18 1.9801090396E-18 -1.1019225496E-02
fcart2 5.3916021403E-19 -5.5276652933E-19 1.0049886357E-02
-5.3916021403E-19 5.5276652933E-19 -1.0049886357E-02
fcart3 5.1937734874E-19 1.5667443196E-19 9.1077117625E-03
-5.1937734874E-19 -1.5667443196E-19 -9.1077117625E-03
fcart4 9.0640971176E-20 -5.3332776245E-19 1.0049886432E-02
-9.0640971176E-20 5.3332776245E-19 -1.0049886432E-02
fcart5 -1.7712991341E-18 -4.0289681468E-19 4.8923872705E-03
1.7712991341E-18 4.0289681468E-19 -4.8923872705E-03
fcart6 2.9867978466E-19 -6.4859401856E-19 3.8183136793E-03
-2.9867978466E-19 6.4859401856E-19 -3.8183136793E-03
fcart7 -2.1660346647E-20 8.1671809316E-20 2.8521867354E-03
2.1660346647E-20 -8.1671809316E-20 -2.8521867354E-03
- fftalg 512
getwfk1 0
getwfk2 -1
getwfk3 -1
getwfk4 2
getwfk5 1
getwfk6 4
getwfk7 6
jdtset 1 2 3 4 5 6 7
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.72466966E+01
P mkmem 2
natom 2
nband1 6
nband2 6
nband3 6
nband4 12
nband5 12
nband6 12
nband7 12
ndtset 7
ngfft 12 12 12
nkpt 2
nspinor1 1
nspinor2 1
nspinor3 1
nspinor4 2
nspinor5 2
nspinor6 2
nspinor7 2
nstep 20
nsym 12
ntypat 1
occ1 2.000000 2.000000 2.003321 2.003321 1.992944 0.000399
2.000000 2.000000 2.000000 2.000000 2.000005 0.000000
occ2 2.000000 2.000000 2.004404 2.004404 1.990769 0.000412
2.000000 2.000000 2.000000 2.000000 2.000004 0.000000
occ3 2.000000 2.000000 2.005799 2.005799 1.987972 0.000419
2.000000 2.000000 2.000000 2.000000 2.000003 0.000000
occ4 1.000000 1.000000 1.000000 1.000000 1.002202 1.002202
1.002202 1.002202 0.995384 0.995384 0.000206 0.000206
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000002 1.000002 0.000000 0.000000
occ5 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.001693 1.001693 0.988463 0.988463 0.008068 0.008068
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000587 1.000587 0.000005 0.000005
occ6 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.995410 0.995410 0.987867 0.987867 0.015241 0.015241
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000488 1.000488 0.000006 0.000006
occ7 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.987863 0.987863 0.985704 0.985704 0.025159 0.025159
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000417 1.000417 0.000007 0.000007
occopt 4
optforces 1
rprim 5.5318805038E-01 0.0000000000E+00 8.3305640920E-01
-2.7659402519E-01 4.7907490470E-01 8.3305640920E-01
-2.7659402519E-01 -4.7907490470E-01 8.3305640920E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
so_psp1 1
so_psp2 1
so_psp3 1
so_psp4 0
so_psp5 1
so_psp6 1
so_psp7 1
spgroup 166
strten1 5.1581639710E-04 5.1581639710E-04 1.0183721903E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 5.2829157576E-04 5.2829157576E-04 1.0251156925E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 5.4006867694E-04 5.4006867694E-04 1.0321123253E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 5.2829157344E-04 5.2829157344E-04 1.0251156985E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 5.0217466277E-04 5.0217466277E-04 1.0311605232E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 5.1351872841E-04 5.1351872841E-04 1.0375047339E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten7 5.2427447535E-04 5.2427447535E-04 1.0435798121E-03
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
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
1 0 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 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
toldff 1.00000000E-07
tsmear 2.00000000E-02 Hartree
typat 1 1
wtk 0.25000 0.75000
xangst1 3.0130606284E-18 -8.3654077188E-17 2.7375820290E+00
-3.0130606284E-18 8.3654077188E-17 -2.7375820290E+00
xangst2 -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
xangst3 -5.6324488883E-18 3.2369309393E-17 2.7613870901E+00
5.6324488883E-18 -3.2369309393E-17 -2.7613870901E+00
xangst4 -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
xangst5 3.0130606284E-18 -8.3654077188E-17 2.7375820290E+00
-3.0130606284E-18 8.3654077188E-17 -2.7375820290E+00
xangst6 -1.3096941300E-18 -2.5642383897E-17 2.7494845596E+00
1.3096941300E-18 2.5642383897E-17 -2.7494845596E+00
xangst7 -5.6324488883E-18 3.2369309393E-17 2.7613870901E+00
5.6324488883E-18 -3.2369309393E-17 -2.7613870901E+00
xcart1 5.6938594095E-18 -1.5808329578E-16 5.1732803011E+00
-5.6938594095E-18 1.5808329578E-16 -5.1732803011E+00
xcart2 -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
xcart3 -1.0643785856E-17 6.1169129863E-17 5.2182653472E+00
1.0643785856E-17 -6.1169129863E-17 -5.2182653472E+00
xcart4 -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
xcart5 5.6938594095E-18 -1.5808329578E-16 5.1732803011E+00
-5.6938594095E-18 1.5808329578E-16 -5.1732803011E+00
xcart6 -2.4749632235E-18 -4.8457082961E-17 5.1957728242E+00
2.4749632235E-18 4.8457082961E-17 -5.1957728242E+00
xcart7 -1.0643785856E-17 6.1169129863E-17 5.2182653472E+00
1.0643785856E-17 -6.1169129863E-17 -5.2182653472E+00
xred1 2.3000000000E-01 2.3000000000E-01 2.3000000000E-01
-2.3000000000E-01 -2.3000000000E-01 -2.3000000000E-01
xred2 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
xred3 2.3200000000E-01 2.3200000000E-01 2.3200000000E-01
-2.3200000000E-01 -2.3200000000E-01 -2.3200000000E-01
xred4 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
xred5 2.3000000000E-01 2.3000000000E-01 2.3000000000E-01
-2.3000000000E-01 -2.3000000000E-01 -2.3000000000E-01
xred6 2.3100000000E-01 2.3100000000E-01 2.3100000000E-01
-2.3100000000E-01 -2.3100000000E-01 -2.3100000000E-01
xred7 2.3200000000E-01 2.3200000000E-01 2.3200000000E-01
-2.3200000000E-01 -2.3200000000E-01 -2.3200000000E-01
znucl 83.00000
================================================================================
- 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] 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
-
- [3] 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
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third 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/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 1.4 wall= 1.4
================================================================================
Calculation completed.
.Delivered 49 WARNINGs and 12 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.4 wall= 1.4
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