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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 19h16 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t104/t104.abi
- output file -> t104.abo
- root for input files -> t104i
- root for output files -> t104o
Symmetries : space group Cm (# 8); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 36 mpssoang = 3 mqgrid = 3001
natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 3
occopt = 1 xclevel = 1
- mband = 32 mffmem = 1 mkmem = 4
mpw = 2265 nfft = 46656 nkpt = 4
================================================================================
P This job should need less than 21.437 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 4.426 Mbytes ; DEN or POT disk file : 0.358 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 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 2.07200000E+02 4.78800000E+01 1.59994000E+01
diemac 8.50000000E+00
dilatmx 1.10000000E+00
ecut 2.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
ionmov 2
ixc 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
kptopt 2
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.47020692E+01
P mkmem 4
natom 5
nband 32
ngfft 36 36 36
nkpt 4
nstep 20
nsym 2
ntime 25
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optcell 6
optforces 1
prtden 0
prtwf 0
rprim 7.3510346246E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 7.3510346246E+00 0.0000000000E+00
-9.4600628892E-02 -9.4600629092E-02 7.3800150687E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 8
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
toldff 1.00000000E-05
tolmxf 5.00000000E-04
typat 1 2 3 3 3
wtk 0.25000 0.25000 0.25000 0.25000
xangst -2.6361093156E-03 -2.6361093295E-03 5.1453520481E-01
1.9907917736E+00 1.9907917735E+00 2.2886741955E+00
2.0155909997E+00 7.5527219199E-02 2.2163187931E+00
7.5527219259E-02 2.0155909996E+00 2.2163187931E+00
2.0486099357E+00 2.0486099357E+00 2.6239769859E-01
xcart -4.9815246629E-03 -4.9815246891E-03 9.7233062281E-01
3.7620512397E+00 3.7620512396E+00 4.3249674368E+00
3.8089149853E+00 1.4272575986E-01 4.1882355421E+00
1.4272575998E-01 3.8089149852E+00 4.1882355421E+00
3.8713117315E+00 3.8713117315E+00 4.9585978824E-01
xred 1.0178544094E-03 1.0178544094E-03 1.3175184790E-01
5.1931339934E-01 5.1931339934E-01 5.8603775148E-01
5.2545009327E-01 2.6719042122E-02 5.6751043230E-01
2.6719042122E-02 5.2545009327E-01 5.6751043230E-01
5.2749961086E-01 5.2749961086E-01 6.7189536013E-02
znucl 82.00000 22.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 5, nkpt: 4, mband: 32, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2265, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 4.40000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 6, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.3510346 0.0000000 0.0000000 G(1)= 0.1360353 0.0000000 0.0017438
R(2)= 0.0000000 7.3510346 0.0000000 G(2)= 0.0000000 0.1360353 0.0017438
R(3)= -0.0946006 -0.0946006 7.3800151 G(3)= 0.0000000 0.0000000 0.1355011
Unit cell volume ucvol= 3.9879911E+02 bohr^3
Angles (23,13,12)= 9.07343447E+01 9.07343447E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 24.200 => boxcut(ratio)= 2.20279
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= 29.356229 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/Pb_abi_LDA_1012.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Pb_abi_LDA_1012.psp8
- Pb ONCVPSP r_core= 2.32 2.61 2.10
- 82.00000 14.00000 170103 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 6.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 0
pspatm : epsatm= 44.22838595
--- l ekb(1:nproj) -->
0 5.110600 0.646905
1 3.583609 0.468229
2 -3.305481 -0.998987
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/Ti_abi_LDA_1012.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Ti_abi_LDA_1012.psp8
- Ti ONCVPSP r_core= 1.36 1.31 1.66
- 22.00000 12.00000 170103 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 3.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 0
pspatm : epsatm= 14.93003964
--- l ekb(1:nproj) -->
0 10.460892 1.082949
1 2.075769 -0.508683
2 -5.552723 -1.700384
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08_O_r_LDA_1012_m.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08_O_r_LDA_1012_m.psp8
- O ONCVPSP r_core= 1.60 1.60
- 8.00000 6.00000 150722 znucl, zion, pspdat
8 -1012 1 4 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
3.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2
spin-orbit psp, extension_switch 2
nprojso 3
pspatm : epsatm= 8.23790284
--- l ekb(1:nproj) -->
0 -0.304847 2.140813
1 -4.760542 -1.414141
spin-orbit 1
spin-orbit 1
spin-orbit 1
pspatm: atomic psp has been read and splines computed
3.69037390E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2264.250 2264.250
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/25) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -176.60621975227 -1.766E+02 1.092E-01 3.117E+03 6.786E-02 6.786E-02
ETOT 2 -177.05283308507 -4.466E-01 6.535E-02 5.206E+02 1.076E-01 3.975E-02
ETOT 3 -177.05982322553 -6.990E-03 1.215E-02 5.382E+02 7.179E-02 3.204E-02
ETOT 4 -177.31970246661 -2.599E-01 4.046E-03 2.925E+01 2.747E-02 9.730E-03
ETOT 5 -177.32594986428 -6.247E-03 3.141E-03 3.238E+00 8.690E-03 1.603E-03
ETOT 6 -177.32727019657 -1.320E-03 8.521E-04 2.330E-01 2.026E-03 1.670E-03
ETOT 7 -177.32733693779 -6.674E-05 1.878E-03 4.400E-02 1.794E-03 2.223E-04
ETOT 8 -177.32735398186 -1.704E-05 1.126E-03 1.800E-03 2.813E-04 3.349E-04
ETOT 9 -177.32735444778 -4.659E-07 8.508E-04 9.804E-05 1.100E-04 3.336E-04
ETOT 10 -177.32735447627 -2.849E-08 1.205E-03 8.871E-06 3.117E-05 3.233E-04
ETOT 11 -177.32735447897 -2.700E-09 6.738E-04 1.374E-08 7.534E-06 3.246E-04
ETOT 12 -177.32735447897 -2.018E-12 6.910E-04 7.432E-10 1.267E-06 3.256E-04
At SCF step 12, forces are converged :
for the second time, max diff in force= 1.267E-06 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.66868712E-04 sigma(3 2)= 3.69660712E-06
sigma(2 2)= -1.66868712E-04 sigma(3 1)= 3.69660650E-06
sigma(3 3)= -6.32127399E-06 sigma(2 1)= 7.03111754E-05
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.3510346, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.3510346, 0.0000000, ]
- [ -0.0946006, -0.0946006, 7.3800151, ]
lattice_lengths: [ 7.35103, 7.35103, 7.38123, ]
lattice_angles: [ 90.734, 90.734, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.9879911E+02
convergence: {deltae: -2.018E-12, res2: 7.432E-10, residm: 6.910E-04, diffor: 1.267E-06, }
etotal : -1.77327354E+02
entropy : 0.00000000E+00
fermie : 1.69916526E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.66868712E-04, 7.03111754E-05, 3.69660650E-06, ]
- [ 7.03111754E-05, -1.66868712E-04, 3.69660712E-06, ]
- [ 3.69660650E-06, 3.69660712E-06, -6.32127399E-06, ]
pressure_GPa: 3.3350E+00
xred :
- [ 1.0179E-03, 1.0179E-03, 1.3175E-01, Pb]
- [ 5.1931E-01, 5.1931E-01, 5.8604E-01, Ti]
- [ 5.2545E-01, 2.6719E-02, 5.6751E-01, O]
- [ 2.6719E-02, 5.2545E-01, 5.6751E-01, O]
- [ 5.2750E-01, 5.2750E-01, 6.7190E-02, O]
cartesian_forces: # hartree/bohr
- [ -8.04004771E-05, -8.04004771E-05, -8.93323416E-05, ]
- [ 2.73161105E-04, 2.73161105E-04, 2.83592193E-04, ]
- [ 9.60770188E-05, -3.25573972E-04, -1.13442810E-04, ]
- [ -3.25573972E-04, 9.60770188E-05, -1.13442810E-04, ]
- [ 3.67363252E-05, 3.67363252E-05, 3.26257686E-05, ]
force_length_stats: {min: 6.13478277E-05, max: 4.79226993E-04, mean: 2.80198064E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 10.04597039
2 2.00000 9.42292301
3 2.00000 6.25562131
4 2.00000 6.25562131
5 2.00000 6.24697678
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-4.98152466285557E-03 -4.98152468914075E-03 9.72330622813875E-01
3.76205123970891E+00 3.76205123959200E+00 4.32496743681412E+00
3.80891498527703E+00 1.42725759864376E-01 4.18823554206463E+00
1.42725759977590E-01 3.80891498516382E+00 4.18823554206463E+00
3.87131173151871E+00 3.87131173150531E+00 4.95859788241136E-01
Reduced coordinates (xred)
1.01785440935507E-03 1.01785440935481E-03 1.31751847896796E-01
5.19313399341199E-01 5.19313399341199E-01 5.86037751484873E-01
5.25450093266034E-01 2.67190421223540E-02 5.67510432302492E-01
2.67190421223542E-02 5.25450093266034E-01 5.67510432302493E-01
5.27499610861060E-01 5.27499610861060E-01 6.71895360133991E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.25574E-04 1.84486E-04 (free atoms)
-8.04004771335114E-05 -8.04004771335114E-05 -8.93323415992425E-05
2.73161105343725E-04 2.73161105343725E-04 2.83592192918850E-04
9.60770187932978E-05 -3.25573972219466E-04 -1.13442809967094E-04
-3.25573972219466E-04 9.60770187932978E-05 -1.13442809955696E-04
3.67363252159544E-05 3.67363252159544E-05 3.26257686031828E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
5.91026691239433E-04 5.91026691239433E-04 6.44062155712828E-04
-2.00801674346428E-03 -2.00801674346428E-03 -2.04123223235721E-03
-7.06265491773850E-04 2.39330554264021E-03 8.15499090810404E-04
2.39330554264021E-03 -7.06265491773850E-04 8.15499090810404E-04
-2.70049998641507E-04 -2.70049998641507E-04 -2.33828104976421E-04
Scale of Primitive Cell (acell) [bohr]
1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
7.35103462455809E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.35103462455809E+00 0.00000000000000E+00
-9.46006288924841E-02 -9.46006290919748E-02 7.38001506874896E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.98799114460402E+02
Angles (23,13,12)= [degrees]
9.07343446745749E+01 9.07343446730263E+01 9.00000000000000E+01
Lengths [Bohr]
7.35103462455809E+00 7.35103462455809E+00 7.38122760609461E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.66868712098756E-04 7.03111753525499E-05 3.69660649752386E-06
7.03111753525499E-05 -1.66868712098756E-04 3.69660711834345E-06
3.69660649752386E-06 3.69660711834345E-06 -6.32127399340793E-06
Total energy (etotal) [Ha]= -1.77327354478972E+02
--- Iteration: ( 2/25) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -177.32735381391 -1.773E+02 1.974E-04 4.174E-03 2.298E-03 2.623E-03
ETOT 2 -177.32735467807 -8.642E-07 5.089E-05 9.538E-04 2.891E-03 2.674E-04
ETOT 3 -177.32735477647 -9.840E-08 2.239E-05 6.783E-04 5.553E-04 3.075E-04
ETOT 4 -177.32735503556 -2.591E-07 1.609E-05 8.754E-06 1.050E-04 3.224E-04
ETOT 5 -177.32735503868 -3.117E-09 6.680E-06 1.703E-07 1.571E-05 3.066E-04
ETOT 6 -177.32735503872 -4.317E-11 4.753E-06 7.889E-08 8.447E-06 2.990E-04
ETOT 7 -177.32735503875 -3.129E-11 1.929E-06 6.713E-09 9.268E-07 2.982E-04
At SCF step 7, forces are converged :
for the second time, max diff in force= 9.268E-07 < toldff= 1.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.66874916E-04 sigma(3 2)= 3.34190728E-06
sigma(2 2)= -1.66874916E-04 sigma(3 1)= 3.34190666E-06
sigma(3 3)= -4.91417972E-06 sigma(2 1)= 7.10341835E-05
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.3510346, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.3510346, 0.0000000, ]
- [ -0.0946839, -0.0946839, 7.3801550, ]
lattice_lengths: [ 7.35103, 7.35103, 7.38137, ]
lattice_angles: [ 90.735, 90.735, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.9880668E+02
convergence: {deltae: -3.129E-11, res2: 6.713E-09, residm: 1.929E-06, diffor: 9.268E-07, }
etotal : -1.77327355E+02
entropy : 0.00000000E+00
fermie : 1.69908151E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.66874916E-04, 7.10341835E-05, 3.34190666E-06, ]
- [ 7.10341835E-05, -1.66874916E-04, 3.34190728E-06, ]
- [ 3.34190666E-06, 3.34190728E-06, -4.91417972E-06, ]
pressure_GPa: 3.3213E+00
xred :
- [ 1.0068E-03, 1.0068E-03, 1.3174E-01, Pb]
- [ 5.1935E-01, 5.1935E-01, 5.8608E-01, Ti]
- [ 5.2546E-01, 2.6675E-02, 5.6750E-01, O]
- [ 2.6675E-02, 5.2546E-01, 5.6750E-01, O]
- [ 5.2750E-01, 5.2750E-01, 6.7194E-02, O]
cartesian_forces: # hartree/bohr
- [ -7.44501618E-05, -7.44501618E-05, -7.56823138E-05, ]
- [ 2.51139780E-04, 2.51139780E-04, 2.43886140E-04, ]
- [ 8.81858880E-05, -2.98217267E-04, -9.06032991E-05, ]
- [ -2.98217267E-04, 8.81858880E-05, -9.06032990E-05, ]
- [ 3.33417613E-05, 3.33417613E-05, 1.30027720E-05, ]
force_length_stats: {min: 4.89123519E-05, max: 4.30839677E-04, mean: 2.51448718E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 10.04731452
2 2.00000 9.42181468
3 2.00000 6.25562089
4 2.00000 6.25562089
5 2.00000 6.24700589
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-5.07290112146216E-03 -5.07290114774542E-03 9.72259727883031E-01
3.76227557150036E+00 3.76227557138344E+00 4.32533305229757E+00
3.80896378107972E+00 1.42352904676048E-01 4.18820152205659E+00
1.42352904789262E-01 3.80896378096650E+00 4.18820152205659E+00
3.87134286953618E+00 3.87134286952277E+00 4.95901818025200E-01
Reduced coordinates (xred)
1.00676133378418E-03 1.00676133378392E-03 1.31739743268178E-01
5.19351053405203E-01 5.19351053405203E-01 5.86076178532823E-01
5.25462965311728E-01 2.66745547604881E-02 5.67495060679412E-01
2.66745547604883E-02 5.25462965311727E-01 5.67495060679412E-01
5.27504665188799E-01 5.27504665188799E-01 6.71939568402266E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.98217E-04 1.66266E-04 (free atoms)
-7.44501618207841E-05 -7.44501618207841E-05 -7.56823138229790E-05
2.51139779525386E-04 2.51139779525386E-04 2.43886139944917E-04
8.81858880394449E-05 -2.98217267000837E-04 -9.06032990595092E-05
-2.98217267000837E-04 8.81858880394449E-05 -9.06032990490643E-05
3.33417612567902E-05 3.33417612567902E-05 1.30027719866358E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
5.47285717348537E-04 5.47285717348537E-04 5.44448738440431E-04
-1.84613721489500E-03 -1.84613721489500E-03 -1.75235971055988E-03
-6.48257516375363E-04 2.19220545536424E-03 6.48779793071645E-04
2.19220545536424E-03 -6.48257516375363E-04 6.48779793071645E-04
-2.45096441442414E-04 -2.45096441442414E-04 -8.96486140238384E-05
Scale of Primitive Cell (acell) [bohr]
7.35103462455809E+00 7.35103462455809E+00 7.38136967290621E+00
Real space primitive translations (rprimd) [bohr]
7.35103462455809E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.35103462455809E+00 0.00000000000000E+00
-9.46839445358851E-02 -9.46839447353796E-02 7.38015502204094E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.98806677215815E+02
Angles (23,13,12)= [degrees]
9.07349773072242E+01 9.07349773056756E+01 9.00000000000000E+01
Lengths [Bohr]
7.35103462455809E+00 7.35103462455809E+00 7.38136967290621E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.66874915974499E-04 7.10341835404323E-05 3.34190666109497E-06
7.10341835404323E-05 -1.66874915974499E-04 3.34190728187108E-06
3.34190666109497E-06 3.34190728187108E-06 -4.91417971509867E-06
Total energy (etotal) [Ha]= -1.77327355038753E+02
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.59781E-07
Relative =-3.15677E-09
At Broyd/MD step 2, gradients are converged :
max grad (force/stress) = 4.9142E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.079E-09; max= 19.291E-07
reduced coordinates (array xred) for 5 atoms
0.001006761334 0.001006761334 0.131739743268
0.519351053405 0.519351053405 0.586076178533
0.525462965312 0.026674554760 0.567495060679
0.026674554760 0.525462965312 0.567495060679
0.527504665189 0.527504665189 0.067193956840
rms dE/dt= 1.2167E-03; max dE/dt= 2.1857E-03; dE/dt below (all hartree)
1 0.000540774372 0.000540774372 0.000559432178
2 -0.001852648560 -0.001852648560 -0.001737376271
3 -0.000654768862 0.002185694110 0.000663763233
4 0.002185694110 -0.000654768862 0.000663763233
5 -0.000251607787 -0.000251607787 -0.000074665174
cartesian coordinates (angstrom) at end:
1 -0.00268446365491 -0.00268446366882 0.51449768882562
2 1.99091048487291 1.99091048481104 2.28886767083689
3 2.01561682129218 0.07532991273115 2.21630079045430
4 0.07532991279106 2.01561682123227 2.21630079045430
5 2.04862641319596 2.04862641318886 0.26241993979728
cartesian forces (hartree/bohr) at end:
1 -0.00007445016182 -0.00007445016182 -0.00007568231382
2 0.00025113977953 0.00025113977953 0.00024388613994
3 0.00008818588804 -0.00029821726700 -0.00009060329906
4 -0.00029821726700 0.00008818588804 -0.00009060329905
5 0.00003334176126 0.00003334176126 0.00001300277199
frms,max,avg= 1.6626629E-04 2.9821727E-04 8.858E-07 8.858E-07 -2.008E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00382838092582 -0.00382838092582 -0.00389174072394
2 0.01291412561284 0.01291412561284 0.01254112849996
3 0.00453470030743 -0.01533494714873 -0.00465900856966
4 -0.01533494714873 0.00453470030743 -0.00465900856913
5 0.00171450215429 0.00171450215429 0.00066862936277
frms,max,avg= 8.5497558E-03 1.5334947E-02 4.555E-05 4.555E-05 -1.032E-04 e/A
length scales= 7.351034624558 7.351034624558 7.381369672906 bohr
= 3.889999982872 3.889999982872 3.906052599079 angstroms
prteigrs : about to open file t104o_EIG
Fermi (or HOMO) energy (hartree) = 0.16991 Average Vxc (hartree)= -0.45816
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 32, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-1.87799 -1.02891 -1.02888 -1.02867 -0.42921 -0.40873 -0.40502 -0.36026
-0.36019 -0.35698 -0.35101 -0.34990 -0.07008 0.04017 0.04263 0.06694
0.08108 0.08227 0.15243 0.15797 0.16742 0.16912 0.31996 0.34336
0.34429 0.38585 0.43986 0.44055 0.47087 0.47104 0.71054 0.71228
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 2, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.86372762067502E+01
hartree : 3.28597739180117E+01
xc : -3.87873443599035E+01
Ewald energy : -1.35401033148025E+02
psp_core : 9.25354090405692E+00
local_psp : -1.09365088264287E+02
non_local_psp : -2.45244802953571E+01
total_energy : -1.77327355038753E+02
total_energy_eV : -4.82532272683802E+03
band_energy : -1.41933802379950E+01
...
rms coord change= 2.5216E-05 atom, delta coord (reduced):
1 -0.000011093076 -0.000011093076 -0.000012104629
2 0.000037654064 0.000037654064 0.000038427048
3 0.000012872046 -0.000044487362 -0.000015371623
4 -0.000044487362 0.000012872046 -0.000015371623
5 0.000005054328 0.000005054328 0.000004420827
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.66874916E-04 sigma(3 2)= 3.34190728E-06
sigma(2 2)= -1.66874916E-04 sigma(3 1)= 3.34190666E-06
sigma(3 3)= -4.91417972E-06 sigma(2 1)= 7.10341835E-05
-Cartesian components of stress tensor (GPa) [Pressure= 3.3213E+00 GPa]
- sigma(1 1)= -4.90962871E+00 sigma(3 2)= 9.83222902E-02
- sigma(2 2)= -4.90962871E+00 sigma(3 1)= 9.83222720E-02
- sigma(3 3)= -1.44580134E-01 sigma(2 1)= 2.08989748E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.3510346246E+00 7.3510346246E+00 7.3813696729E+00 Bohr
amu 2.07200000E+02 4.78800000E+01 1.59994000E+01
diemac 8.50000000E+00
dilatmx 1.10000000E+00
ecut 2.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal -1.7732735504E+02
fcart -7.4450161821E-05 -7.4450161821E-05 -7.5682313823E-05
2.5113977953E-04 2.5113977953E-04 2.4388613994E-04
8.8185888039E-05 -2.9821726700E-04 -9.0603299060E-05
-2.9821726700E-04 8.8185888039E-05 -9.0603299049E-05
3.3341761257E-05 3.3341761257E-05 1.3002771987E-05
- fftalg 512
ionmov 2
ixc 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
kptopt 2
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.47020692E+01
P mkmem 4
natom 5
nband 32
ngfft 36 36 36
nkpt 4
nstep 20
nsym 2
ntime 25
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
optcell 6
optforces 1
prtden 0
prtwf 0
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
-1.2827422109E-02 -1.2827422136E-02 9.9983544370E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 8
strten -1.6687491597E-04 -1.6687491597E-04 -4.9141797151E-06
3.3419072819E-06 3.3419066611E-06 7.1034183540E-05
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
toldff 1.00000000E-05
tolmxf 5.00000000E-04
typat 1 2 3 3 3
wtk 0.25000 0.25000 0.25000 0.25000
xangst -2.6844636549E-03 -2.6844636688E-03 5.1449768883E-01
1.9909104849E+00 1.9909104848E+00 2.2888676708E+00
2.0156168213E+00 7.5329912731E-02 2.2163007905E+00
7.5329912791E-02 2.0156168212E+00 2.2163007905E+00
2.0486264132E+00 2.0486264132E+00 2.6241993980E-01
xcart -5.0729011215E-03 -5.0729011477E-03 9.7225972788E-01
3.7622755715E+00 3.7622755714E+00 4.3253330523E+00
3.8089637811E+00 1.4235290468E-01 4.1882015221E+00
1.4235290479E-01 3.8089637810E+00 4.1882015221E+00
3.8713428695E+00 3.8713428695E+00 4.9590181803E-01
xred 1.0067613338E-03 1.0067613338E-03 1.3173974327E-01
5.1935105341E-01 5.1935105341E-01 5.8607617853E-01
5.2546296531E-01 2.6674554760E-02 5.6749506068E-01
2.6674554760E-02 5.2546296531E-01 5.6749506068E-01
5.2750466519E-01 5.2750466519E-01 6.7193956840E-02
znucl 82.00000 22.00000 8.00000
================================================================================
- 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] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [3] 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
-
- [4] 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:
-
- [5] 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= 18.8 wall= 18.8
================================================================================
Calculation completed.
.Delivered 3 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 18.8 wall= 18.8
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