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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 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t21/t21.abi
- output file -> t21.abo
- root for input files -> t21i
- root for output files -> t21o
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 = 16 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 = 127 nfft = 4096 nkpt = 2
nimage = 6
================================================================================
P This job should need less than 2.630 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.033 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 --------
acell1 9.0000000000E+00 9.0000000000E+00 9.0000000000E+00
acell_2img1 9.5000000000E+00 9.5000000000E+00 9.5000000000E+00
acell_3img1 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01
acell_4img1 1.0333333333E+01 1.0333333333E+01 1.0333333333E+01
acell_5img1 1.0666666667E+01 1.0666666667E+01 1.0666666667E+01
acell_6img1 1.1000000000E+01 1.1000000000E+01 1.1000000000E+01
amu 2.08980370E+02
chkdilatmx 0
chkprim 0
densfor_pred 1
dilatmx 1.25000000E+00
ecut 2.00000000E+00 Hartree
- fftalg 512
fxcartfactor 1.00000000E+01
imgmov 1
jdtset 1
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 1.91629962E+01
P mkmem 2
natom 2
nband 6
ndtset 1
ndynimage 6
ngfft 16 16 16
nimage 6
nkpt 2
nstep 20
nsym 12
ntimimage 15
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
occopt 4
optforces 1
prtden 0
prtebands 0
prteig 0
prtgsr 0
prtwf 0
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
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
tolimg 1.00000000E-05 Hartree
tsmear 2.00000000E-02 Hartree
typat 1 1
wtk 0.25000 0.75000
xangst1 3.2375351081E-17 8.0419560651E-17 2.3805061122E+00
-3.2375351081E-17 -8.0419560651E-17 -2.3805061122E+00
xangst_2img1 8.0626607591E-18 -3.2383941419E-18 2.5127564518E+00
-8.0626607591E-18 3.2383941419E-18 -2.5127564518E+00
xangst_3img1 -4.4999351407E-18 -4.6456879832E-18 2.6450067913E+00
4.4999351407E-18 4.6456879832E-18 -2.6450067913E+00
xangst_4img1 -1.0062737443E-17 -1.5124363027E-17 2.7331736844E+00
1.0062737443E-17 1.5124363027E-17 -2.7331736844E+00
xangst_5img1 -8.4166965876E-17 -1.2857812900E-16 2.8213405774E+00
8.4166965876E-17 1.2857812900E-16 -2.8213405774E+00
xangst_6img1 -2.9625126940E-17 -5.4460653353E-17 2.9095074704E+00
2.9625126940E-17 5.4460653353E-17 -2.9095074704E+00
xcart1 6.1180546998E-17 1.5197094536E-16 4.4985046097E+00
-6.1180546998E-17 -1.5197094536E-16 -4.4985046097E+00
xcart_2img1 1.5236220737E-17 -6.1196780385E-18 4.7484215324E+00
-1.5236220737E-17 6.1196780385E-18 -4.7484215324E+00
xcart_3img1 -8.5036450317E-18 -8.7790779871E-18 4.9983384552E+00
8.5036450317E-18 8.7790779871E-18 -4.9983384552E+00
xcart_4img1 -1.9015817915E-17 -2.8580904056E-17 5.1649497371E+00
1.9015817915E-17 2.8580904056E-17 -5.1649497371E+00
xcart_5img1 -1.5905251494E-16 -2.4297745048E-16 5.3315610189E+00
1.5905251494E-16 2.4297745048E-16 -5.3315610189E+00
xcart_6img1 -5.5983376569E-17 -1.0291571985E-16 5.4981723007E+00
5.5983376569E-17 1.0291571985E-16 -5.4981723007E+00
xred 2.0000000000E-01 2.0000000000E-01 2.0000000000E-01
-2.0000000000E-01 -2.0000000000E-01 -2.0000000000E-01
znucl 83.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
================================================================================
== 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: 127, }
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)
================================================================================
IMAGE STEEPEST DESCENT - TIME STEP 1
================================================================================
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 1/ 6
--------------------------------------------------------------------------------
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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.23794
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= 3.912803 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/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 126.750 126.749
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 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 -10.634428630661 -1.063E+01 1.628E-03 7.680E+00 4.080E-02 4.080E-02
ETOT 2 -10.647823113835 -1.339E-02 1.937E-06 5.629E-01 1.549E-03 4.234E-02
ETOT 3 -10.648826372424 -1.003E-03 1.758E-05 5.328E-03 2.836E-03 4.518E-02
ETOT 4 -10.648832996382 -6.624E-06 4.707E-08 1.298E-04 6.549E-05 4.525E-02
ETOT 5 -10.648833146728 -1.503E-07 1.089E-09 3.145E-06 4.810E-05 4.520E-02
ETOT 6 -10.648833150765 -4.037E-09 3.980E-11 4.608E-08 1.136E-05 4.521E-02
ETOT 7 -10.648833150834 -6.930E-11 3.693E-12 1.862E-09 1.882E-06 4.521E-02
ETOT 8 -10.648833150839 -4.579E-12 4.478E-13 2.038E-11 6.285E-07 4.521E-02
ETOT 9 -10.648833150839 5.329E-15 5.175E-14 2.389E-13 3.505E-08 4.521E-02
ETOT 10 -10.648833150839 -2.309E-14 5.764E-15 5.992E-15 5.558E-09 4.521E-02
At SCF step 10, forces are converged :
for the second time, max diff in force= 5.558E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.90448261E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.90448261E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.86184335E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 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: -2.309E-14, res2: 5.992E-15, residm: 5.764E-15, diffor: 5.558E-09, }
etotal : -1.06488332E+01
entropy : 0.00000000E+00
fermie : 2.62777545E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -9.90448261E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -9.90448261E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.86184335E-04, ]
pressure_GPa: -7.7288E+00
xred :
- [ 2.0000E-01, 2.0000E-01, 2.0000E-01, Bi]
- [ -2.0000E-01, -2.0000E-01, -2.0000E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 5.77082348E-19, 1.27688394E-17, 4.52080251E-02, ]
- [ -5.77082348E-19, -1.27688394E-17, -4.52080251E-02, ]
force_length_stats: {min: 4.52080251E-02, max: 4.52080251E-02, mean: 4.52080251E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.24835628
2 2.00000 1.24835628
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 48.097E-17; max= 57.637E-16
reduced coordinates (array xred) for 2 atoms
0.200000000000 0.200000000000 0.200000000000
-0.200000000000 -0.200000000000 -0.200000000000
rms dE/dt= 3.3895E-01; max dE/dt= 3.3895E-01; dE/dt below (all hartree)
1 -0.338947515475 -0.338947515475 -0.338947515475
2 0.338947515475 0.338947515475 0.338947515475
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 2.38050611218451
2 -0.00000000000000 -0.00000000000000 -2.38050611218451
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.04520802509507
2 -0.00000000000000 -0.00000000000000 -0.04520802509507
frms,max,avg= 2.6100865E-02 4.5208025E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 2.32468992323426
2 -0.00000000000000 -0.00000000000000 -2.32468992323426
frms,max,avg= 1.3421604E+00 2.3246899E+00 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
Fermi (or HOMO) energy (hartree) = 0.02628 Average Vxc (hartree)= -0.30286
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.39762 -0.11711 -0.03773 -0.03773 0.01197 0.11943
occupation numbers for kpt# 1
2.00000 2.00000 2.00017 2.00017 1.93247 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.90185910705085E+00
hartree : 6.22280168066187E-01
xc : -2.66144874127675E+00
Ewald energy : -1.09045987159643E+01
psp_core : 1.44126513565306E+00
local_psp : -2.67333569402664E+00
non_local_psp : 6.22629810536085E-01
internal : -1.06513489299615E+01
'-kT*entropy' : 2.51577912256000E-03
total_energy : -1.06488331508389E+01
total_energy_eV : -2.89769486528571E+02
band_energy : -1.37219357076091E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.90448261E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.90448261E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.86184335E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.7288E+00 GPa]
- sigma(1 1)= -2.91399890E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.91399890E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.90145400E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.2552865 0.0000000 7.9140359 G(1)= 0.1268564 0.0000000 0.0421193
R(2)= -2.6276432 4.5512116 7.9140359 G(2)= -0.0634282 0.1098609 0.0421193
R(3)= -2.6276432 -4.5512116 7.9140359 G(3)= -0.0634282 -0.1098609 0.0421193
Unit cell volume ucvol= 5.6786185E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.12016
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 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 -9.6892426648020 -9.689E+00 3.468E-04 2.896E+01 5.012E-02 5.012E-02
ETOT 2 -9.7364598860030 -4.722E-02 4.992E-05 3.202E+00 1.426E-02 6.438E-02
ETOT 3 -9.7423756693285 -5.916E-03 7.528E-05 1.434E-02 8.398E-03 7.278E-02
ETOT 4 -9.7424180280421 -4.236E-05 2.969E-05 5.447E-04 9.464E-04 7.183E-02
ETOT 5 -9.7424198600379 -1.832E-06 2.178E-06 1.295E-05 2.223E-04 7.205E-02
ETOT 6 -9.7424199019060 -4.187E-08 2.933E-06 3.519E-07 3.129E-06 7.205E-02
ETOT 7 -9.7424199044743 -2.568E-09 1.983E-07 2.808E-08 1.020E-06 7.205E-02
ETOT 8 -9.7424199050141 -5.399E-10 2.626E-07 2.657E-10 8.756E-07 7.205E-02
ETOT 9 -9.7424199051555 -1.414E-10 1.748E-08 6.467E-12 8.852E-08 7.205E-02
ETOT 10 -9.7424199051977 -4.221E-11 2.386E-08 2.301E-13 4.713E-08 7.205E-02
At SCF step 10, forces are converged :
for the second time, max diff in force= 4.713E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.84534755E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.84534755E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.50481653E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.2552865, 0.0000000, 7.9140359, ]
- [ -2.6276432, 4.5512116, 7.9140359, ]
- [ -2.6276432, -4.5512116, 7.9140359, ]
lattice_lengths: [ 9.50000, 9.50000, 9.50000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 5.6786185E+02
convergence: {deltae: -4.221E-11, res2: 2.301E-13, residm: 2.386E-08, diffor: 4.713E-08, }
etotal : -9.74241991E+00
entropy : 0.00000000E+00
fermie : 1.58691740E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.84534755E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.84534755E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.50481653E-03, ]
pressure_GPa: 2.5915E+00
xred :
- [ 2.0000E-01, 2.0000E-01, 2.0000E-01, Bi]
- [ -2.0000E-01, -2.0000E-01, -2.0000E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -1.87502503E-17, 3.13155648E-18, 7.20487416E-02, ]
- [ 1.87502503E-17, -3.13155648E-18, -7.20487416E-02, ]
force_length_stats: {min: 7.20487416E-02, max: 7.20487416E-02, mean: 7.20487416E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.10076897
2 2.00000 1.10076897
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.883E-10; max= 23.860E-09
reduced coordinates (array xred) for 2 atoms
0.200000000000 0.200000000000 0.200000000000
-0.200000000000 -0.200000000000 -0.200000000000
rms dE/dt= 5.7020E-01; max dE/dt= 5.7020E-01; dE/dt below (all hartree)
1 -0.570196326318 -0.570196326318 -0.570196326318
2 0.570196326318 0.570196326318 0.570196326318
cartesian coordinates (angstrom) at end:
1 0.00000000000000 -0.00000000000000 2.51275645175031
2 -0.00000000000000 0.00000000000000 -2.51275645175031
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.07204874155609
2 0.00000000000000 -0.00000000000000 -0.07204874155609
frms,max,avg= 4.1597360E-02 7.2048742E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.70489494121770
2 0.00000000000000 -0.00000000000000 -3.70489494121770
frms,max,avg= 2.1390221E+00 3.7048949E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.500000000000 9.500000000000 9.500000000000 bohr
= 5.027183481605 5.027183481605 5.027183481605 angstroms
Fermi (or HOMO) energy (hartree) = 0.15869 Average Vxc (hartree)= -0.29276
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.34353 -0.09341 -0.02839 0.06978 0.15878 0.21344
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.83357 0.00049
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.16442539615337E+00
hartree : 4.55534348574151E-01
xc : -2.48378884466292E+00
Ewald energy : -1.03306724677556E+01
psp_core : 1.22546410134548E+00
local_psp : -2.41102029001566E+00
non_local_psp : 6.43171950079026E-01
internal : -9.73688580628220E+00
'-kT*entropy' : -5.53409891551224E-03
total_energy : -9.74241990519771E+00
total_energy_eV : -2.65104727765640E+02
band_energy : -9.27098570332579E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.84534755E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.84534755E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.50481653E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.5915E+00 GPa]
- sigma(1 1)= -2.60239066E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.60239066E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.42732232E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.5318805 0.0000000 8.3305641 G(1)= 0.1205136 0.0000000 0.0400133
R(2)= -2.7659403 4.7907490 8.3305641 G(2)= -0.0602568 0.1043678 0.0400133
R(3)= -2.7659403 -4.7907490 8.3305641 G(3)= -0.0602568 -0.1043678 0.0400133
Unit cell volume ucvol= 6.6232611E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.01415
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 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 -9.1930463681232 -9.193E+00 2.817E-04 4.734E+01 7.880E-02 7.880E-02
ETOT 2 -9.2734022471520 -8.036E-02 6.001E-05 5.964E+00 1.278E-02 9.157E-02
ETOT 3 -9.2849177210032 -1.152E-02 1.695E-04 3.668E-02 7.427E-03 9.900E-02
ETOT 4 -9.2849790852635 -6.136E-05 5.073E-06 4.705E-04 2.254E-04 9.923E-02
ETOT 5 -9.2849798948099 -8.095E-07 2.214E-07 3.229E-05 5.740E-05 9.928E-02
ETOT 6 -9.2849799606476 -6.584E-08 7.747E-08 5.257E-07 3.660E-06 9.928E-02
ETOT 7 -9.2849799617986 -1.151E-09 3.852E-09 2.108E-08 2.726E-06 9.928E-02
ETOT 8 -9.2849799618894 -9.076E-11 1.317E-09 3.681E-10 1.093E-07 9.928E-02
ETOT 9 -9.2849799618960 -6.667E-12 6.542E-11 3.920E-12 4.488E-08 9.928E-02
ETOT 10 -9.2849799618968 -7.727E-13 2.240E-11 6.134E-14 1.199E-08 9.928E-02
At SCF step 10, forces are converged :
for the second time, max diff in force= 1.199E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.67136279E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.67136279E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.63665251E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.5318805, 0.0000000, 8.3305641, ]
- [ -2.7659403, 4.7907490, 8.3305641, ]
- [ -2.7659403, -4.7907490, 8.3305641, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 6.6232611E+02
convergence: {deltae: -7.727E-13, res2: 6.134E-14, residm: 2.240E-11, diffor: 1.199E-08, }
etotal : -9.28497996E+00
entropy : 0.00000000E+00
fermie : 1.34645493E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.67136279E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -5.67136279E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.63665251E-04, ]
pressure_GPa: 3.6345E+00
xred :
- [ 2.0000E-01, 2.0000E-01, 2.0000E-01, Bi]
- [ -2.0000E-01, -2.0000E-01, -2.0000E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -9.48054108E-18, -9.87854017E-18, 9.92824862E-02, ]
- [ 9.48054108E-18, 9.87854017E-18, -9.92824862E-02, ]
force_length_stats: {min: 9.92824862E-02, max: 9.92824862E-02, mean: 9.92824862E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.97103077
2 2.00000 0.97103077
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.664E-13; max= 22.396E-12
reduced coordinates (array xred) for 2 atoms
0.200000000000 0.200000000000 0.200000000000
-0.200000000000 -0.200000000000 -0.200000000000
rms dE/dt= 8.2708E-01; max dE/dt= 8.2708E-01; dE/dt below (all hartree)
1 -0.827079114663 -0.827079114663 -0.827079114663
2 0.827079114663 0.827079114663 0.827079114663
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 2.64500679131612
2 0.00000000000000 0.00000000000000 -2.64500679131612
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.09928248621907
2 0.00000000000000 0.00000000000000 -0.09928248621907
frms,max,avg= 5.7320770E-02 9.9282486E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 5.10531028023816
2 0.00000000000000 0.00000000000000 -5.10531028023816
frms,max,avg= 2.9475523E+00 5.1053103E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = 0.13465 Average Vxc (hartree)= -0.28036
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.34626 -0.14145 -0.06233 0.02541 0.12205 0.17064
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 1.84357 0.00525
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 3.14238116327595E+00
hartree : 4.15967847411631E-01
xc : -2.36210325838134E+00
Ewald energy : -9.81413884436787E+00
psp_core : 1.05068228389108E+00
local_psp : -2.38184737432190E+00
non_local_psp : 6.65471424752641E-01
internal : -9.28358675773980E+00
'-kT*entropy' : -1.39320415702066E-03
total_energy : -9.28497996189682E+00
total_energy_eV : -2.52657153875583E+02
band_energy : -8.17294442390904E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.67136279E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.67136279E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.63665251E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.6345E+00 GPa]
- sigma(1 1)= -1.66857226E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.66857226E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.24678036E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.7162765 0.0000000 8.6082496 G(1)= 0.1166260 0.0000000 0.0387225
R(2)= -2.8581383 4.9504407 8.6082496 G(2)= -0.0583130 0.1010011 0.0387225
R(3)= -2.8581383 -4.9504407 8.6082496 G(3)= -0.0583130 -0.1010011 0.0387225
Unit cell volume ucvol= 7.3079101E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.94918
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 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 -9.1839175231042 -9.184E+00 3.464E-04 4.732E+01 6.759E-02 6.759E-02
ETOT 2 -9.2711339156857 -8.722E-02 9.491E-05 6.188E+00 1.059E-02 7.818E-02
ETOT 3 -9.2838309890762 -1.270E-02 1.597E-04 5.572E-02 6.650E-03 8.483E-02
ETOT 4 -9.2839252258676 -9.424E-05 1.013E-05 2.751E-04 4.517E-04 8.528E-02
ETOT 5 -9.2839256181738 -3.923E-07 2.459E-07 4.416E-05 2.002E-05 8.530E-02
ETOT 6 -9.2839256994202 -8.125E-08 1.357E-07 1.053E-06 5.280E-06 8.530E-02
ETOT 7 -9.2839257014601 -2.040E-09 3.127E-09 1.859E-08 2.566E-06 8.531E-02
ETOT 8 -9.2839257015377 -7.756E-11 1.741E-09 8.401E-10 1.071E-07 8.531E-02
ETOT 9 -9.2839257015439 -6.207E-12 3.949E-11 1.122E-11 5.094E-08 8.531E-02
ETOT 10 -9.2839257015444 -5.418E-13 2.177E-11 3.515E-13 1.527E-08 8.531E-02
At SCF step 10, forces are converged :
for the second time, max diff in force= 1.527E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.84660231E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.84660231E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.13425607E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.7162765, 0.0000000, 8.6082496, ]
- [ -2.8581383, 4.9504407, 8.6082496, ]
- [ -2.8581383, -4.9504407, 8.6082496, ]
lattice_lengths: [ 10.33333, 10.33333, 10.33333, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 7.3079101E+02
convergence: {deltae: -5.418E-13, res2: 3.515E-13, residm: 2.177E-11, diffor: 1.527E-08, }
etotal : -9.28392570E+00
entropy : 0.00000000E+00
fermie : 1.09289434E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.84660231E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.84660231E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.13425607E-04, ]
pressure_GPa: 5.4816E-01
xred :
- [ 2.0000E-01, 2.0000E-01, 2.0000E-01, Bi]
- [ -2.0000E-01, -2.0000E-01, -2.0000E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -2.23178192E-18, 4.68226474E-18, 8.53061833E-02, ]
- [ 2.23178192E-18, -4.68226474E-18, -8.53061833E-02, ]
force_length_stats: {min: 8.53061833E-02, max: 8.53061833E-02, mean: 8.53061833E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93042275
2 2.00000 0.93042275
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.139E-13; max= 21.766E-12
reduced coordinates (array xred) for 2 atoms
0.200000000000 0.200000000000 0.200000000000
-0.200000000000 -0.200000000000 -0.200000000000
rms dE/dt= 7.3434E-01; max dE/dt= 7.3434E-01; dE/dt below (all hartree)
1 -0.734336914876 -0.734336914876 -0.734336914876
2 0.734336914876 0.734336914876 0.734336914876
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 2.73317368435999
2 0.00000000000000 0.00000000000000 -2.73317368435999
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.08530618328481
2 0.00000000000000 -0.00000000000000 -0.08530618328481
frms,max,avg= 4.9251548E-02 8.5306183E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 4.38661994755920
2 0.00000000000000 -0.00000000000000 -4.38661994755920
frms,max,avg= 2.5326162E+00 4.3866199E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.333333333333 10.333333333333 10.333333333333 bohr
= 5.468164488763 5.468164488763 5.468164488763 angstroms
Fermi (or HOMO) energy (hartree) = 0.10929 Average Vxc (hartree)= -0.27055
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.34597 -0.17662 -0.07356 0.00267 0.09892 0.14855
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 1.70383 0.00462
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 3.03345179825635E+00
hartree : 4.75971395962565E-01
xc : -2.31545363890620E+00
Ewald energy : -9.49755372035600E+00
psp_core : 9.52248050252063E-01
local_psp : -2.59537337326373E+00
non_local_psp : 6.63380669136781E-01
internal : -9.28332881891817E+00
'-kT*entropy' : -5.96882626249102E-04
total_energy : -9.28392570154442E+00
total_energy_eV : -2.52628465992445E+02
band_energy : -9.60784273825352E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.84660231E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.84660231E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.13425607E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 5.4816E-01 GPa]
- sigma(1 1)= -1.13170928E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.13170928E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.09897025E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.9006725 0.0000000 8.8859350 G(1)= 0.1129815 0.0000000 0.0375125
R(2)= -2.9503363 5.1101323 8.8859350 G(2)= -0.0564907 0.0978448 0.0375125
R(3)= -2.9503363 -5.1101323 8.8859350 G(3)= -0.0564907 -0.0978448 0.0375125
Unit cell volume ucvol= 8.0381859E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.88826
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 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 -9.1733278582833 -9.173E+00 1.052E-04 4.688E+01 5.744E-02 5.744E-02
ETOT 2 -9.2653849838969 -9.206E-02 1.258E-04 6.452E+00 8.180E-03 6.562E-02
ETOT 3 -9.2792525628707 -1.387E-02 1.534E-04 7.949E-02 5.573E-03 7.119E-02
ETOT 4 -9.2793882721358 -1.357E-04 9.124E-06 2.700E-04 6.663E-04 7.186E-02
ETOT 5 -9.2793886360972 -3.640E-07 7.579E-08 5.778E-05 2.486E-05 7.183E-02
ETOT 6 -9.2793887278823 -9.179E-08 4.152E-08 1.819E-06 1.292E-05 7.185E-02
ETOT 7 -9.2793887307168 -2.834E-09 2.956E-10 3.841E-08 1.901E-06 7.185E-02
ETOT 8 -9.2793887307870 -7.024E-11 1.635E-10 1.768E-09 9.322E-08 7.185E-02
ETOT 9 -9.2793887307903 -3.293E-12 1.190E-12 3.099E-11 3.463E-08 7.185E-02
At SCF step 9, forces are converged :
for the second time, max diff in force= 3.463E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.46311387E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.46311387E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.33047292E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9006725, 0.0000000, 8.8859350, ]
- [ -2.9503363, 5.1101323, 8.8859350, ]
- [ -2.9503363, -5.1101323, 8.8859350, ]
lattice_lengths: [ 10.66667, 10.66667, 10.66667, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.0381859E+02
convergence: {deltae: -3.293E-12, res2: 3.099E-11, residm: 1.190E-12, diffor: 3.463E-08, }
etotal : -9.27938873E+00
entropy : 0.00000000E+00
fermie : 8.64206062E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.46311387E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.46311387E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.33047292E-04, ]
pressure_GPa: -2.3578E+00
xred :
- [ 2.0000E-01, 2.0000E-01, 2.0000E-01, Bi]
- [ -2.0000E-01, -2.0000E-01, -2.0000E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 4.42523388E-18, 6.56058920E-18, 7.18469943E-02, ]
- [ -4.42523388E-18, -6.56058920E-18, -7.18469943E-02, ]
force_length_stats: {min: 7.18469943E-02, max: 7.18469943E-02, mean: 7.18469943E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93047263
2 2.00000 0.93047263
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.546E-14; max= 11.899E-13
reduced coordinates (array xred) for 2 atoms
0.200000000000 0.200000000000 0.200000000000
-0.200000000000 -0.200000000000 -0.200000000000
rms dE/dt= 6.3843E-01; max dE/dt= 6.3843E-01; dE/dt below (all hartree)
1 -0.638427723627 -0.638427723627 -0.638427723627
2 0.638427723627 0.638427723627 0.638427723627
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 2.82134057740386
2 0.00000000000000 0.00000000000000 -2.82134057740386
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.07184699430790
2 -0.00000000000000 -0.00000000000000 -0.07184699430790
frms,max,avg= 4.1480882E-02 7.1846994E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 3.69452068147241
2 -0.00000000000000 -0.00000000000000 -3.69452068147241
frms,max,avg= 2.1330325E+00 3.6945207E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.666666666667 10.666666666667 10.666666666667 bohr
= 5.644556891627 5.644556891627 5.644556891627 angstroms
Fermi (or HOMO) energy (hartree) = 0.08642 Average Vxc (hartree)= -0.26102
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.34742 -0.19669 -0.08294 -0.01460 0.07926 0.12826
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 1.46076 0.00374
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 2.94066409002413E+00
hartree : 5.38517295095340E-01
xc : -2.27465559693408E+00
Ewald energy : -9.20075516659487E+00
psp_core : 8.65735524446387E-01
local_psp : -2.80165018646129E+00
non_local_psp : 6.52358076804328E-01
internal : -9.27978596362006E+00
'-kT*entropy' : 3.97232829757332E-04
total_energy : -9.27938873079031E+00
total_energy_eV : -2.52505008739693E+02
band_energy : -1.09240769508486E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.46311387E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.46311387E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.33047292E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.3578E+00 GPa]
- sigma(1 1)= -7.24672997E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -7.24672997E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.15669923E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.0850686 0.0000000 9.1636205 G(1)= 0.1095578 0.0000000 0.0363757
R(2)= -3.0425343 5.2698240 9.1636205 G(2)= -0.0547789 0.0948798 0.0363757
R(3)= -3.0425343 -5.2698240 9.1636205 G(3)= -0.0547789 -0.0948798 0.0363757
Unit cell volume ucvol= 8.8155605E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.83104
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 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 -9.1802643650354 -9.180E+00 1.090E-03 4.558E+01 5.069E-02 5.069E-02
ETOT 2 -9.2746837941386 -9.442E-02 4.781E-05 6.636E+00 5.780E-03 5.647E-02
ETOT 3 -9.2895622948153 -1.488E-02 1.438E-04 1.032E-01 4.409E-03 6.088E-02
ETOT 4 -9.2897431034995 -1.808E-04 9.237E-06 4.672E-04 8.188E-04 6.170E-02
ETOT 5 -9.2897439370786 -8.336E-07 1.666E-07 6.987E-05 4.451E-05 6.166E-02
ETOT 6 -9.2897440485286 -1.114E-07 1.093E-07 3.218E-06 1.387E-05 6.167E-02
ETOT 7 -9.2897440537104 -5.182E-09 2.010E-09 1.330E-07 1.441E-06 6.167E-02
ETOT 8 -9.2897440539565 -2.461E-10 1.326E-09 4.764E-09 3.028E-08 6.167E-02
ETOT 9 -9.2897440539665 -9.928E-12 2.376E-11 1.267E-10 6.831E-09 6.167E-02
At SCF step 9, forces are converged :
for the second time, max diff in force= 6.831E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.28433388E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.28433388E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.37910092E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.0850686, 0.0000000, 9.1636205, ]
- [ -3.0425343, 5.2698240, 9.1636205, ]
- [ -3.0425343, -5.2698240, 9.1636205, ]
lattice_lengths: [ 11.00000, 11.00000, 11.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.8155605E+02
convergence: {deltae: -9.928E-12, res2: 1.267E-10, residm: 2.376E-11, diffor: 6.831E-09, }
etotal : -9.28974405E+00
entropy : 0.00000000E+00
fermie : 6.53187571E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.28433388E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.28433388E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.37910092E-04, ]
pressure_GPa: -4.7176E+00
xred :
- [ 2.0000E-01, 2.0000E-01, 2.0000E-01, Bi]
- [ -2.0000E-01, -2.0000E-01, -2.0000E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 1.12314208E-18, -3.60467748E-18, 6.16715791E-02, ]
- [ -1.12314208E-18, 3.60467748E-18, -6.16715791E-02, ]
force_length_stats: {min: 6.16715791E-02, max: 6.16715791E-02, mean: 6.16715791E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.88654254
2 2.00000 0.88654254
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.140E-13; max= 23.759E-12
reduced coordinates (array xred) for 2 atoms
0.200000000000 0.200000000000 0.200000000000
-0.200000000000 -0.200000000000 -0.200000000000
rms dE/dt= 5.6513E-01; max dE/dt= 5.6513E-01; dE/dt below (all hartree)
1 -0.565134946982 -0.565134946982 -0.565134946982
2 0.565134946982 0.565134946982 0.565134946982
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 2.90950747044773
2 0.00000000000000 0.00000000000000 -2.90950747044773
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 0.06167157914350
2 -0.00000000000000 0.00000000000000 -0.06167157914350
frms,max,avg= 3.5606103E-02 6.1671579E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 3.17127983988157
2 -0.00000000000000 0.00000000000000 -3.17127983988157
frms,max,avg= 1.8309393E+00 3.1712798E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 11.000000000000 11.000000000000 11.000000000000 bohr
= 5.820949294490 5.820949294490 5.820949294490 angstroms
Fermi (or HOMO) energy (hartree) = 0.06532 Average Vxc (hartree)= -0.25196
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.34596 -0.22088 -0.09082 -0.02923 0.06088 0.10924
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 1.22895 0.00298
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 2.87525925242293E+00
hartree : 6.03764385270598E-01
xc : -2.23856202348838E+00
Ewald energy : -8.92194440397078E+00
psp_core : 7.89393150932443E-01
local_psp : -3.02654471076712E+00
non_local_psp : 6.27163253496310E-01
internal : -9.29147109610400E+00
'-kT*entropy' : 1.72704213753070E-03
total_energy : -9.28974405396647E+00
total_energy_eV : -2.52786791413634E+02
band_energy : -1.23021287996474E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.28433388E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.28433388E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.37910092E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.7176E+00 GPa]
- sigma(1 1)= -3.77864009E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.77864009E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.17100608E+01 sigma(2 1)= 0.00000000E+00
------------------------------------------------------------
IMAGE STEEPEST DESCENT:
Moving images of the cell...
================================================================================
IMAGE STEEPEST DESCENT - TIME STEP 2
================================================================================
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 1/ 6
--------------------------------------------------------------------------------
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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.23794
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= 3.912803 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/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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 126.750 126.749
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 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 -10.669127550579 -1.067E+01 2.148E-04 6.416E+00 5.460E-03 5.460E-03
ETOT 2 -10.680324201114 -1.120E-02 4.366E-05 5.332E-01 1.306E-02 1.852E-02
ETOT 3 -10.681294836791 -9.706E-04 1.715E-05 3.860E-03 3.340E-03 2.186E-02
ETOT 4 -10.681299560831 -4.724E-06 2.942E-05 4.185E-05 2.159E-04 2.164E-02
ETOT 5 -10.681299607481 -4.665E-08 1.843E-06 1.075E-06 1.599E-05 2.166E-02
ETOT 6 -10.681299610963 -3.482E-09 5.112E-06 3.859E-08 4.145E-06 2.166E-02
ETOT 7 -10.681299611872 -9.090E-10 2.568E-07 1.245E-09 7.631E-07 2.166E-02
ETOT 8 -10.681299612190 -3.180E-10 6.993E-07 1.540E-11 1.443E-08 2.166E-02
ETOT 9 -10.681299612307 -1.166E-10 3.448E-08 9.950E-14 1.498E-08 2.166E-02
At SCF step 9, forces are converged :
for the second time, max diff in force= 1.498E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.57002678E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.57002678E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.67814181E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 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: -1.166E-10, res2: 9.950E-14, residm: 3.448E-08, diffor: 1.498E-08, }
etotal : -1.06812996E+01
entropy : 0.00000000E+00
fermie : 5.66139279E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.57002678E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.57002678E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.67814181E-04, ]
pressure_GPa: -1.6494E+01
xred :
- [ 2.2010E-01, 2.2010E-01, 2.2010E-01, Bi]
- [ -2.2010E-01, -2.2010E-01, -2.2010E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -1.01375047E-18, -1.45333352E-18, 2.16636198E-02, ]
- [ 1.01375047E-18, 1.45333352E-18, -2.16636198E-02, ]
force_length_stats: {min: 2.16636198E-02, max: 2.16636198E-02, mean: 2.16636198E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.11523449
2 2.00000 1.11523449
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 28.730E-10; max= 34.476E-09
reduced coordinates (array xred) for 2 atoms
0.220099134720 0.220099134720 0.220099134720
-0.220099134720 -0.220099134720 -0.220099134720
rms dE/dt= 1.6242E-01; max dE/dt= 1.6242E-01; dE/dt below (all hartree)
1 -0.162423155538 -0.162423155538 -0.162423155538
2 0.162423155538 0.162423155538 0.162423155538
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 2.61973667744126
2 0.00000000000000 -0.00000000000000 -2.61973667744126
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.02166361975330
2 0.00000000000000 0.00000000000000 -0.02166361975330
frms,max,avg= 1.2507497E-02 2.1663620E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 1.11398802392669
2 0.00000000000000 0.00000000000000 -1.11398802392669
frms,max,avg= 6.4316129E-01 1.1139880E+00 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
Fermi (or HOMO) energy (hartree) = 0.05661 Average Vxc (hartree)= -0.30494
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.36750 -0.15262 -0.00664 -0.00664 0.04073 0.11707
occupation numbers for kpt# 1
2.00000 2.00000 2.00021 2.00021 1.99906 0.00013
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.82152238360659E+00
hartree : 4.71105692442052E-01
xc : -2.62904950400219E+00
Ewald energy : -1.11859146245792E+01
psp_core : 1.44126513565306E+00
local_psp : -2.18241435319502E+00
non_local_psp : 5.81555464243085E-01
internal : -1.06819298058317E+01
'-kT*entropy' : 6.30193524708255E-04
total_energy : -1.06812996123070E+01
total_energy_eV : -2.90652943874154E+02
band_energy : -1.26241135468010E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.57002678E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.57002678E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.67814181E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.6494E+01 GPa]
- sigma(1 1)= 1.05033797E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.05033797E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.84740715E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.2552865 0.0000000 7.9140359 G(1)= 0.1268564 0.0000000 0.0421193
R(2)= -2.6276432 4.5512116 7.9140359 G(2)= -0.0634282 0.1098609 0.0421193
R(3)= -2.6276432 -4.5512116 7.9140359 G(3)= -0.0634282 -0.1098609 0.0421193
Unit cell volume ucvol= 5.6786185E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.12016
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 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 -9.8006538008257 -9.801E+00 1.109E-03 1.779E+01 2.992E-02 2.992E-02
ETOT 2 -9.8322327602837 -3.158E-02 1.298E-06 1.758E+00 2.614E-03 3.254E-02
ETOT 3 -9.8355403962364 -3.308E-03 3.085E-05 9.129E-03 1.740E-03 3.428E-02
ETOT 4 -9.8355593004548 -1.890E-05 5.062E-07 6.461E-05 2.988E-04 3.398E-02
ETOT 5 -9.8355594909128 -1.905E-07 9.449E-10 3.139E-06 1.938E-06 3.398E-02
ETOT 6 -9.8355594978692 -6.956E-09 2.523E-10 6.713E-08 3.971E-06 3.398E-02
ETOT 7 -9.8355594980207 -1.514E-10 9.399E-13 3.725E-09 2.943E-07 3.398E-02
ETOT 8 -9.8355594980262 -5.587E-12 7.047E-14 8.092E-11 2.482E-08 3.398E-02
ETOT 9 -9.8355594980264 -1.261E-13 1.922E-15 2.168E-12 1.226E-08 3.398E-02
At SCF step 9, forces are converged :
for the second time, max diff in force= 1.226E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.23997133E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.23997133E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.28759049E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.2552865, 0.0000000, 7.9140359, ]
- [ -2.6276432, 4.5512116, 7.9140359, ]
- [ -2.6276432, -4.5512116, 7.9140359, ]
lattice_lengths: [ 9.50000, 9.50000, 9.50000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 5.6786185E+02
convergence: {deltae: -1.261E-13, res2: 2.168E-12, residm: 1.922E-15, diffor: 1.226E-08, }
etotal : -9.83555950E+00
entropy : 0.00000000E+00
fermie : 1.18657900E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.23997133E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.23997133E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.28759049E-03, ]
pressure_GPa: -8.2339E+00
xred :
- [ 2.3035E-01, 2.3035E-01, 2.3035E-01, Bi]
- [ -2.3035E-01, -2.3035E-01, -2.3035E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -1.79550587E-18, -9.90988242E-19, 3.39779371E-02, ]
- [ 1.79550587E-18, 9.90988242E-19, -3.39779371E-02, ]
force_length_stats: {min: 3.39779371E-02, max: 3.39779371E-02, mean: 3.39779371E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.01764321
2 2.00000 1.01764321
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 64.907E-17; max= 19.225E-16
reduced coordinates (array xred) for 2 atoms
0.230346396614 0.230346396614 0.230346396614
-0.230346396614 -0.230346396614 -0.230346396614
rms dE/dt= 2.6890E-01; max dE/dt= 2.6890E-01; dE/dt below (all hartree)
1 -0.268902613443 -0.268902613443 -0.268902613443
2 0.268902613443 0.268902613443 0.268902613443
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 2.89402197114107
2 0.00000000000000 -0.00000000000000 -2.89402197114107
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.03397793708143
2 0.00000000000000 0.00000000000000 -0.03397793708143
frms,max,avg= 1.9617171E-02 3.3977937E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 1.74721562774276
2 0.00000000000000 0.00000000000000 -1.74721562774276
frms,max,avg= 1.0087554E+00 1.7472156E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.500000000000 9.500000000000 9.500000000000 bohr
= 5.027183481605 5.027183481605 5.027183481605 angstroms
Fermi (or HOMO) energy (hartree) = 0.11866 Average Vxc (hartree)= -0.29506
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32674 -0.07379 -0.01547 0.08710 0.13396 0.21130
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.10063 0.05395 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.04386602970303E+00
hartree : 2.98055709366847E-01
xc : -2.45089830149448E+00
Ewald energy : -1.07051127641533E+01
psp_core : 1.22546410134548E+00
local_psp : -1.83265924369252E+00
non_local_psp : 5.89601021731319E-01
internal : -9.83168344719362E+00
'-kT*entropy' : -3.87605083274890E-03
total_energy : -9.83555949802637E+00
total_energy_eV : -2.67639184978665E+02
band_energy : -7.94597755503522E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.23997133E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.23997133E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.28759049E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.2339E+00 GPa]
- sigma(1 1)= -6.59022208E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -6.59022208E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.78822137E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.5318805 0.0000000 8.3305641 G(1)= 0.1205136 0.0000000 0.0400133
R(2)= -2.7659403 4.7907490 8.3305641 G(2)= -0.0602568 0.1043678 0.0400133
R(3)= -2.7659403 -4.7907490 8.3305641 G(3)= -0.0602568 -0.1043678 0.0400133
Unit cell volume ucvol= 6.6232611E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.01415
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 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 -9.4065725567837 -9.407E+00 3.629E-04 2.303E+01 2.809E-02 2.809E-02
ETOT 2 -9.4473066389136 -4.073E-02 3.108E-08 2.790E+00 8.717E-03 3.681E-02
ETOT 3 -9.4529534186895 -5.647E-03 8.490E-05 1.596E-02 4.289E-03 4.110E-02
ETOT 4 -9.4529764967908 -2.308E-05 1.500E-07 1.697E-04 2.934E-04 4.139E-02
ETOT 5 -9.4529767438359 -2.470E-07 3.975E-09 4.100E-06 3.297E-05 4.142E-02
ETOT 6 -9.4529767494356 -5.600E-09 7.029E-11 9.772E-08 4.352E-07 4.142E-02
ETOT 7 -9.4529767495695 -1.339E-10 1.163E-12 6.539E-09 6.924E-07 4.142E-02
ETOT 8 -9.4529767495793 -9.745E-12 1.367E-13 6.305E-11 1.820E-07 4.142E-02
ETOT 9 -9.4529767495794 -8.882E-14 1.353E-15 5.241E-13 1.693E-08 4.142E-02
ETOT 10 -9.4529767495794 2.487E-14 9.461E-18 1.937E-14 3.322E-09 4.142E-02
At SCF step 10, forces are converged :
for the second time, max diff in force= 3.322E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.38176245E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.38176245E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.66506487E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.5318805, 0.0000000, 8.3305641, ]
- [ -2.7659403, 4.7907490, 8.3305641, ]
- [ -2.7659403, -4.7907490, 8.3305641, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 6.6232611E+02
convergence: {deltae: 2.487E-14, res2: 1.937E-14, residm: 9.461E-18, diffor: 3.322E-09, }
etotal : -9.45297675E+00
entropy : 0.00000000E+00
fermie : 1.05475258E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.38176245E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.38176245E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.66506487E-04, ]
pressure_GPa: -6.3045E+00
xred :
- [ 2.3973E-01, 2.3973E-01, 2.3973E-01, Bi]
- [ -2.3973E-01, -2.3973E-01, -2.3973E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 4.23235502E-18, 9.34369334E-18, 4.14248184E-02, ]
- [ -4.23235502E-18, -9.34369334E-18, -4.14248184E-02, ]
force_length_stats: {min: 4.14248184E-02, max: 4.14248184E-02, mean: 4.14248184E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.95139846
2 2.00000 0.95139846
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 57.179E-19; max= 94.606E-19
reduced coordinates (array xred) for 2 atoms
0.239726195858 0.239726195858 0.239726195858
-0.239726195858 -0.239726195858 -0.239726195858
rms dE/dt= 3.4509E-01; max dE/dt= 3.4509E-01; dE/dt below (all hartree)
1 -0.345092104494 -0.345092104494 -0.345092104494
2 0.345092104494 0.345092104494 0.345092104494
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 3.17038708050894
2 0.00000000000000 0.00000000000000 -3.17038708050894
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.04142481837746
2 -0.00000000000000 -0.00000000000000 -0.04142481837746
frms,max,avg= 2.3916630E-02 4.1424818E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 2.13014962833240
2 -0.00000000000000 -0.00000000000000 -2.13014962833240
frms,max,avg= 1.2298425E+00 2.1301496E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = 0.10548 Average Vxc (hartree)= -0.28184
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32379 -0.11340 -0.03730 0.05967 0.08769 0.17892
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.01357 2.06077 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.98173579171271E+00
hartree : 2.74635079286326E-01
xc : -2.33784276796863E+00
Ewald energy : -1.02315205730187E+01
psp_core : 1.05068228389108E+00
local_psp : -1.80845705233906E+00
non_local_psp : 6.20290033674601E-01
internal : -9.45047720476167E+00
'-kT*entropy' : -2.49954481768613E-03
total_energy : -9.45297674957935E+00
total_energy_eV : -2.57228578952459E+02
band_energy : -7.00516056418952E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.38176245E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.38176245E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.66506487E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.3045E+00 GPa]
- sigma(1 1)= 4.06528480E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.06528480E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.07829913E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.7162765 0.0000000 8.6082496 G(1)= 0.1166260 0.0000000 0.0387225
R(2)= -2.8581383 4.9504407 8.6082496 G(2)= -0.0583130 0.1010011 0.0387225
R(3)= -2.8581383 -4.9504407 8.6082496 G(3)= -0.0583130 -0.1010011 0.0387225
Unit cell volume ucvol= 7.3079101E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.94918
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 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 -9.3576676789533 -9.358E+00 4.959E-04 2.682E+01 3.952E-02 3.952E-02
ETOT 2 -9.4087581427547 -5.109E-02 1.729E-07 3.438E+00 9.048E-03 4.857E-02
ETOT 3 -9.4162697213056 -7.512E-03 1.017E-04 2.394E-02 4.368E-03 5.294E-02
ETOT 4 -9.4163058898593 -3.617E-05 1.851E-07 4.704E-04 4.407E-04 5.338E-02
ETOT 5 -9.4163066234579 -7.336E-07 1.004E-08 1.800E-05 4.615E-05 5.343E-02
ETOT 6 -9.4163066494854 -2.603E-08 2.308E-10 1.023E-06 1.295E-06 5.343E-02
ETOT 7 -9.4163066510112 -1.526E-09 1.628E-11 2.879E-08 1.801E-06 5.343E-02
ETOT 8 -9.4163066510533 -4.215E-11 6.900E-13 2.368E-10 4.512E-07 5.343E-02
ETOT 9 -9.4163066510536 -2.593E-13 3.687E-15 2.069E-11 4.925E-08 5.343E-02
ETOT 10 -9.4163066510536 -2.487E-14 7.730E-16 3.615E-13 2.049E-08 5.343E-02
At SCF step 10, forces are converged :
for the second time, max diff in force= 2.049E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.48373471E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.48373471E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.15983672E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.7162765, 0.0000000, 8.6082496, ]
- [ -2.8581383, 4.9504407, 8.6082496, ]
- [ -2.8581383, -4.9504407, 8.6082496, ]
lattice_lengths: [ 10.33333, 10.33333, 10.33333, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 7.3079101E+02
convergence: {deltae: -2.487E-14, res2: 3.615E-13, residm: 7.730E-16, diffor: 2.049E-08, }
etotal : -9.41630665E+00
entropy : 0.00000000E+00
fermie : 8.27693440E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.48373471E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.48373471E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.15983672E-04, ]
pressure_GPa: -6.9898E+00
xred :
- [ 2.3303E-01, 2.3303E-01, 2.3303E-01, Bi]
- [ -2.3303E-01, -2.3303E-01, -2.3303E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -7.10893362E-18, 5.57604006E-18, 5.34302162E-02, ]
- [ 7.10893362E-18, -5.57604006E-18, -5.34302162E-02, ]
force_length_stats: {min: 5.34302162E-02, max: 5.34302162E-02, mean: 5.34302162E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.94173505
2 2.00000 0.94173505
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.893E-17; max= 77.300E-17
reduced coordinates (array xred) for 2 atoms
0.233032725439 0.233032725439 0.233032725439
-0.233032725439 -0.233032725439 -0.233032725439
rms dE/dt= 4.5994E-01; max dE/dt= 4.5994E-01; dE/dt below (all hartree)
1 -0.459940635588 -0.459940635588 -0.459940635588
2 0.459940635588 0.459940635588 0.459940635588
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.18459456382124
2 0.00000000000000 -0.00000000000000 -3.18459456382124
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.05343021624649
2 0.00000000000000 -0.00000000000000 -0.05343021624649
frms,max,avg= 3.0847950E-02 5.3430216E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 2.74749195620119
2 0.00000000000000 -0.00000000000000 -2.74749195620119
frms,max,avg= 1.5862652E+00 2.7474920E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.333333333333 10.333333333333 10.333333333333 bohr
= 5.468164488763 5.468164488763 5.468164488763 angstroms
Fermi (or HOMO) energy (hartree) = 0.08277 Average Vxc (hartree)= -0.27199
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32678 -0.15729 -0.05242 0.03099 0.07369 0.15874
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00397 1.61145 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 2.88972715667050E+00
hartree : 3.35772597302257E-01
xc : -2.29201515532899E+00
Ewald energy : -9.86231303033824E+00
psp_core : 9.52248050252063E-01
local_psp : -2.06268756018123E+00
non_local_psp : 6.25355493844873E-01
internal : -9.41391244777877E+00
'-kT*entropy' : -2.39420327484837E-03
total_energy : -9.41630665105362E+00
total_energy_eV : -2.56230734825291E+02
band_energy : -8.59457967799794E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.48373471E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.48373471E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.15983672E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.9898E+00 GPa]
- sigma(1 1)= 4.36529750E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.36529750E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.22386601E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.9006725 0.0000000 8.8859350 G(1)= 0.1129815 0.0000000 0.0375125
R(2)= -2.9503363 5.1101323 8.8859350 G(2)= -0.0564907 0.0978448 0.0375125
R(3)= -2.9503363 -5.1101323 8.8859350 G(3)= -0.0564907 -0.0978448 0.0375125
Unit cell volume ucvol= 8.0381859E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.88826
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 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 -9.3052065298046 -9.305E+00 1.765E-04 3.073E+01 4.468E-02 4.468E-02
ETOT 2 -9.3679659858139 -6.276E-02 1.201E-06 4.073E+00 6.564E-03 5.124E-02
ETOT 3 -9.3773192073320 -9.353E-03 1.104E-04 3.868E-02 3.686E-03 5.493E-02
ETOT 4 -9.3773811885003 -6.198E-05 3.091E-07 4.561E-04 6.569E-04 5.559E-02
ETOT 5 -9.3773817612412 -5.727E-07 7.319E-09 4.114E-05 1.463E-05 5.560E-02
ETOT 6 -9.3773818160811 -5.484E-08 5.459E-10 2.972E-06 6.902E-06 5.561E-02
ETOT 7 -9.3773818205820 -4.501E-09 6.535E-11 6.354E-08 2.226E-06 5.561E-02
ETOT 8 -9.3773818206704 -8.838E-11 3.348E-12 1.150E-09 6.949E-07 5.561E-02
ETOT 9 -9.3773818206719 -1.487E-12 3.013E-13 8.000E-11 1.186E-07 5.561E-02
ETOT 10 -9.3773818206720 -1.492E-13 3.946E-14 1.038E-12 2.713E-08 5.561E-02
ETOT 11 -9.3773818206720 1.776E-15 3.930E-15 5.074E-15 3.932E-09 5.561E-02
At SCF step 11, forces are converged :
for the second time, max diff in force= 3.932E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.41456547E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.41456547E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.91581006E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9006725, 0.0000000, 8.8859350, ]
- [ -2.9503363, 5.1101323, 8.8859350, ]
- [ -2.9503363, -5.1101323, 8.8859350, ]
lattice_lengths: [ 10.66667, 10.66667, 10.66667, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.0381859E+02
convergence: {deltae: 1.776E-15, res2: 5.074E-15, residm: 3.930E-15, diffor: 3.932E-09, }
etotal : -9.37738182E+00
entropy : 0.00000000E+00
fermie : 6.40883284E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.41456547E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.41456547E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.91581006E-04, ]
pressure_GPa: -7.5955E+00
xred :
- [ 2.2695E-01, 2.2695E-01, 2.2695E-01, Bi]
- [ -2.2695E-01, -2.2695E-01, -2.2695E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -8.13822777E-18, 5.03059874E-18, 5.56096624E-02, ]
- [ 8.13822777E-18, -5.03059874E-18, -5.56096624E-02, ]
force_length_stats: {min: 5.56096624E-02, max: 5.56096624E-02, mean: 5.56096624E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.95511777
2 2.00000 0.95511777
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.064E-17; max= 39.305E-16
reduced coordinates (array xred) for 2 atoms
0.226951579117 0.226951579117 0.226951579117
-0.226951579117 -0.226951579117 -0.226951579117
rms dE/dt= 4.9414E-01; max dE/dt= 4.9414E-01; dE/dt below (all hartree)
1 -0.494143847502 -0.494143847502 -0.494143847502
2 0.494143847502 0.494143847502 0.494143847502
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 3.20153849633824
2 0.00000000000000 0.00000000000000 -3.20153849633824
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.05560966243301
2 0.00000000000000 -0.00000000000000 -0.05560966243301
frms,max,avg= 3.2106254E-02 5.5609662E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 2.85956357572841
2 0.00000000000000 -0.00000000000000 -2.85956357572841
frms,max,avg= 1.6509698E+00 2.8595636E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.666666666667 10.666666666667 10.666666666667 bohr
= 5.644556891627 5.644556891627 5.644556891627 angstroms
Fermi (or HOMO) energy (hartree) = 0.06409 Average Vxc (hartree)= -0.26239
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.33257 -0.18175 -0.06599 0.00733 0.06125 0.14043
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00121 1.08776 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 2.81784270645733E+00
hartree : 4.08044827054211E-01
xc : -2.25331666564846E+00
Ewald energy : -9.50570199304272E+00
psp_core : 8.65735524446387E-01
local_psp : -2.33502885052817E+00
non_local_psp : 6.26089520996065E-01
internal : -9.37633493026537E+00
'-kT*entropy' : -1.04689040663904E-03
total_energy : -9.37738182067200E+00
total_energy_eV : -2.55171536324092E+02
band_energy : -1.00780412042747E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.41456547E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.41456547E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.91581006E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.5955E+00 GPa]
- sigma(1 1)= 4.16179460E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.16179460E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.44628101E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.0850686 0.0000000 9.1636205 G(1)= 0.1095578 0.0000000 0.0363757
R(2)= -3.0425343 5.2698240 9.1636205 G(2)= -0.0547789 0.0948798 0.0363757
R(3)= -3.0425343 -5.2698240 9.1636205 G(3)= -0.0547789 -0.0948798 0.0363757
Unit cell volume ucvol= 8.8155605E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.83104
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 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 -9.2819856680443 -9.282E+00 2.020E-03 3.285E+01 4.321E-02 4.321E-02
ETOT 2 -9.3519885049887 -7.000E-02 1.218E-05 4.632E+00 3.801E-03 4.701E-02
ETOT 3 -9.3628862075510 -1.090E-02 1.171E-04 5.963E-02 2.924E-03 4.993E-02
ETOT 4 -9.3629876208803 -1.014E-04 1.275E-06 4.307E-04 8.567E-04 5.079E-02
ETOT 5 -9.3629880610124 -4.401E-07 4.195E-08 6.380E-05 1.371E-05 5.078E-02
ETOT 6 -9.3629881392322 -7.822E-08 2.294E-08 5.302E-06 1.488E-05 5.079E-02
ETOT 7 -9.3629881470220 -7.790E-09 3.401E-09 1.475E-07 1.577E-06 5.079E-02
ETOT 8 -9.3629881472200 -1.980E-10 1.975E-09 3.604E-09 8.401E-07 5.079E-02
ETOT 9 -9.3629881472247 -4.706E-12 3.277E-10 2.327E-10 1.586E-07 5.079E-02
ETOT 10 -9.3629881472251 -4.459E-13 2.012E-10 3.179E-12 4.143E-08 5.079E-02
ETOT 11 -9.3629881472251 -1.776E-15 3.280E-11 3.244E-14 7.042E-09 5.079E-02
At SCF step 11, forces are converged :
for the second time, max diff in force= 7.042E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.54426165E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.54426165E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.47422910E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.0850686, 0.0000000, 9.1636205, ]
- [ -3.0425343, 5.2698240, 9.1636205, ]
- [ -3.0425343, -5.2698240, 9.1636205, ]
lattice_lengths: [ 11.00000, 11.00000, 11.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.8155605E+02
convergence: {deltae: -1.776E-15, res2: 3.244E-14, residm: 3.280E-11, diffor: 7.042E-09, }
etotal : -9.36298815E+00
entropy : 0.00000000E+00
fermie : 4.65645599E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.54426165E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.54426165E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.47422910E-04, ]
pressure_GPa: -8.3975E+00
xred :
- [ 2.2243E-01, 2.2243E-01, 2.2243E-01, Bi]
- [ -2.2243E-01, -2.2243E-01, -2.2243E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 1.65847919E-17, 1.86019728E-19, 5.07948672E-02, ]
- [ -1.65847919E-17, -1.86019728E-19, -5.07948672E-02, ]
force_length_stats: {min: 5.07948672E-02, max: 5.07948672E-02, mean: 5.07948672E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.90058690
2 2.00000 0.90058690
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.330E-13; max= 32.795E-12
reduced coordinates (array xred) for 2 atoms
0.222433483627 0.222433483627 0.222433483627
-0.222433483627 -0.222433483627 -0.222433483627
rms dE/dt= 4.6546E-01; max dE/dt= 4.6546E-01; dE/dt below (all hartree)
1 -0.465464886625 -0.465464886625 -0.465464886625
2 0.465464886625 0.465464886625 0.465464886625
cartesian coordinates (angstrom) at end:
1 0.00000000000000 -0.00000000000000 3.23585941145270
2 -0.00000000000000 0.00000000000000 -3.23585941145270
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.05079486722117
2 -0.00000000000000 -0.00000000000000 -0.05079486722117
frms,max,avg= 2.9326430E-02 5.0794867E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 2.61197687208745
2 -0.00000000000000 -0.00000000000000 -2.61197687208745
frms,max,avg= 1.5080256E+00 2.6119769E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 11.000000000000 11.000000000000 11.000000000000 bohr
= 5.820949294490 5.820949294490 5.820949294490 angstroms
Fermi (or HOMO) energy (hartree) = 0.04656 Average Vxc (hartree)= -0.25325
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.33541 -0.20772 -0.07741 -0.01209 0.04726 0.12324
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00074 0.78276 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 2.77018715603168E+00
hartree : 4.83905312551557E-01
xc : -2.21928986311441E+00
Ewald energy : -9.17572926465296E+00
psp_core : 7.89393150932443E-01
local_psp : -2.62236759357543E+00
non_local_psp : 6.08985781019068E-01
internal : -9.36491532080805E+00
'-kT*entropy' : 1.92717358293699E-03
total_energy : -9.36298814722512E+00
total_energy_eV : -2.54779864550773E+02
band_energy : -1.16371168157758E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.54426165E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.54426165E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.47422910E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.3975E+00 GPa]
- sigma(1 1)= 4.54337387E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.54337387E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.61057353E+01 sigma(2 1)= 0.00000000E+00
------------------------------------------------------------
IMAGE STEEPEST DESCENT:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 9.954E-02 Hartree
Moving images of the cell...
================================================================================
IMAGE STEEPEST DESCENT - TIME STEP 3
================================================================================
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 1/ 6
--------------------------------------------------------------------------------
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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.23794
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= 3.912803 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/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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 126.750 126.749
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 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 -10.676110453378 -1.068E+01 2.290E-04 6.415E+00 1.865E-03 1.865E-03
ETOT 2 -10.687393497875 -1.128E-02 3.380E-05 5.324E-01 1.080E-02 8.934E-03
ETOT 3 -10.688373118761 -9.796E-04 3.258E-05 3.899E-03 2.481E-03 1.142E-02
ETOT 4 -10.688377928262 -4.810E-06 2.226E-06 5.445E-05 1.319E-04 1.128E-02
ETOT 5 -10.688377977543 -4.928E-08 1.477E-06 8.961E-07 4.826E-06 1.128E-02
ETOT 6 -10.688377978883 -1.340E-09 1.069E-07 2.443E-08 5.699E-06 1.128E-02
ETOT 7 -10.688377979029 -1.463E-10 7.363E-08 1.509E-09 3.074E-07 1.128E-02
ETOT 8 -10.688377979058 -2.910E-11 5.487E-09 2.043E-11 1.232E-07 1.128E-02
ETOT 9 -10.688377979064 -6.244E-12 3.820E-09 2.073E-13 3.339E-08 1.128E-02
ETOT 10 -10.688377979066 -1.462E-12 2.880E-10 1.460E-15 4.374E-10 1.128E-02
At SCF step 10, forces are converged :
for the second time, max diff in force= 4.374E-10 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.12337025E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.12337025E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.01660169E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 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: -1.462E-12, res2: 1.460E-15, residm: 2.880E-10, diffor: 4.374E-10, }
etotal : -1.06883780E+01
entropy : 0.00000000E+00
fermie : 5.88749522E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.12337025E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.12337025E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.01660169E-03, ]
pressure_GPa: -2.0019E+01
xred :
- [ 2.2973E-01, 2.2973E-01, 2.2973E-01, Bi]
- [ -2.2973E-01, -2.2973E-01, -2.2973E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 2.83551497E-19, -1.57799880E-18, 1.12847009E-02, ]
- [ -2.83551497E-19, 1.57799880E-18, -1.12847009E-02, ]
force_length_stats: {min: 1.12847009E-02, max: 1.12847009E-02, mean: 1.12847009E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.23283425
2 2.00000 1.23283425
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.047E-12; max= 28.802E-11
reduced coordinates (array xred) for 2 atoms
0.229730610792 0.229730610792 0.229730610792
-0.229730610792 -0.229730610792 -0.229730610792
rms dE/dt= 8.4607E-02; max dE/dt= 8.4607E-02; dE/dt below (all hartree)
1 -0.084607131725 -0.084607131725 -0.084607131725
2 0.084607131725 0.084607131725 0.084607131725
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 2.73437561573134
2 -0.00000000000000 -0.00000000000000 -2.73437561573134
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 0.01128470090386
2 -0.00000000000000 0.00000000000000 -0.01128470090386
frms,max,avg= 6.5152251E-03 1.1284701E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 0.58028260298355
2 -0.00000000000000 0.00000000000000 -0.58028260298355
frms,max,avg= 3.3502632E-01 5.8028260E-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
Fermi (or HOMO) energy (hartree) = 0.05887 Average Vxc (hartree)= -0.30583
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.35258 -0.16904 0.00598 0.00598 0.04314 0.11459
occupation numbers for kpt# 1
2.00000 2.00000 2.00307 2.00307 1.99344 0.00040
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.78653735055694E+00
hartree : 4.04855840018969E-01
xc : -2.61437487838935E+00
Ewald energy : -1.12940310462246E+01
psp_core : 1.44126513565306E+00
local_psp : -1.97840987882112E+00
non_local_psp : 5.65100498387487E-01
internal : -1.06890569788186E+01
'-kT*entropy' : 6.78999752680733E-04
total_energy : -1.06883779790659E+01
total_energy_eV : -2.90845556029134E+02
band_energy : -1.22303908570405E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.12337025E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.12337025E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.01660169E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.0019E+01 GPa]
- sigma(1 1)= 1.50734731E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.50734731E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.99094493E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.2552865 0.0000000 7.9140359 G(1)= 0.1268564 0.0000000 0.0421193
R(2)= -2.6276432 4.5512116 7.9140359 G(2)= -0.0634282 0.1098609 0.0421193
R(3)= -2.6276432 -4.5512116 7.9140359 G(3)= -0.0634282 -0.1098609 0.0421193
Unit cell volume ucvol= 5.6786185E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.12016
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 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 -9.8150028288576 -9.815E+00 9.517E-04 1.659E+01 5.087E-03 5.087E-03
ETOT 2 -9.8437514930263 -2.875E-02 7.717E-07 1.718E+00 5.259E-04 4.561E-03
ETOT 3 -9.8470815372292 -3.330E-03 2.796E-05 6.466E-03 1.040E-03 5.602E-03
ETOT 4 -9.8470914587205 -9.921E-06 9.839E-08 1.190E-04 1.285E-04 5.473E-03
ETOT 5 -9.8470916534854 -1.948E-07 1.471E-09 1.422E-06 1.516E-05 5.488E-03
ETOT 6 -9.8470916555448 -2.059E-09 1.365E-11 1.054E-08 5.605E-07 5.489E-03
ETOT 7 -9.8470916555636 -1.881E-11 2.572E-13 6.626E-11 3.135E-07 5.489E-03
ETOT 8 -9.8470916555639 -3.695E-13 1.102E-14 4.052E-13 1.062E-08 5.489E-03
ETOT 9 -9.8470916555639 -5.329E-15 3.695E-16 1.957E-14 1.635E-09 5.489E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 1.635E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.76903060E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.76903060E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.30778992E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.2552865, 0.0000000, 7.9140359, ]
- [ -2.6276432, 4.5512116, 7.9140359, ]
- [ -2.6276432, -4.5512116, 7.9140359, ]
lattice_lengths: [ 9.50000, 9.50000, 9.50000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 5.6786185E+02
convergence: {deltae: -5.329E-15, res2: 1.957E-14, residm: 3.695E-16, diffor: 1.635E-09, }
etotal : -9.84709166E+00
entropy : 0.00000000E+00
fermie : 1.07777157E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -9.76903060E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -9.76903060E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.30778992E-03, ]
pressure_GPa: -1.0909E+01
xred :
- [ 2.4466E-01, 2.4466E-01, 2.4466E-01, Bi]
- [ -2.4466E-01, -2.4466E-01, -2.4466E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 8.78196352E-19, 1.00828817E-19, 5.48905660E-03, ]
- [ -8.78196352E-19, -1.00828817E-19, -5.48905660E-03, ]
force_length_stats: {min: 5.48905660E-03, max: 5.48905660E-03, mean: 5.48905660E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.98748858
2 2.00000 0.98748858
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.720E-18; max= 36.953E-17
reduced coordinates (array xred) for 2 atoms
0.244657652196 0.244657652196 0.244657652196
-0.244657652196 -0.244657652196 -0.244657652196
rms dE/dt= 4.3441E-02; max dE/dt= 4.3441E-02; dE/dt below (all hartree)
1 -0.043440590908 -0.043440590908 -0.043440590908
2 0.043440590908 0.043440590908 0.043440590908
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.07382547012505
2 0.00000000000000 -0.00000000000000 -3.07382547012505
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00548905659847
2 -0.00000000000000 -0.00000000000000 -0.00548905659847
frms,max,avg= 3.1691083E-03 5.4890566E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.28225861527209
2 -0.00000000000000 -0.00000000000000 -0.28225861527209
frms,max,avg= 1.6296209E-01 2.8225862E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.500000000000 9.500000000000 9.500000000000 bohr
= 5.027183481605 5.027183481605 5.027183481605 angstroms
Fermi (or HOMO) energy (hartree) = 0.10778 Average Vxc (hartree)= -0.29600
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32354 -0.07404 -0.01324 0.10172 0.11740 0.21162
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 1.36885 0.21324 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.00537475703036E+00
hartree : 2.46764110445448E-01
xc : -2.43849657514292E+00
Ewald energy : -1.07884961591851E+01
psp_core : 1.22546410134548E+00
local_psp : -1.67013428852557E+00
non_local_psp : 5.76603394057662E-01
internal : -9.84292065997462E+00
'-kT*entropy' : -4.17099558931744E-03
total_energy : -9.84709165556394E+00
total_energy_eV : -2.67952990944153E+02
band_energy : -7.69850922056285E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.76903060E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.76903060E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.30778992E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0909E+01 GPa]
- sigma(1 1)= -2.87414755E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.87414755E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.84765015E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.5318805 0.0000000 8.3305641 G(1)= 0.1205136 0.0000000 0.0400133
R(2)= -2.7659403 4.7907490 8.3305641 G(2)= -0.0602568 0.1043678 0.0400133
R(3)= -2.7659403 -4.7907490 8.3305641 G(3)= -0.0602568 -0.1043678 0.0400133
Unit cell volume ucvol= 6.6232611E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.01415
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 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 -9.4149188490205 -9.415E+00 2.069E-04 2.201E+01 1.800E-02 1.800E-02
ETOT 2 -9.4543897533696 -3.947E-02 1.594E-08 2.603E+00 5.037E-03 2.304E-02
ETOT 3 -9.4596736303903 -5.284E-03 7.806E-05 1.520E-02 2.802E-03 2.584E-02
ETOT 4 -9.4596958661948 -2.224E-05 1.231E-07 8.741E-05 2.201E-04 2.606E-02
ETOT 5 -9.4596959647743 -9.858E-08 1.298E-09 3.215E-06 1.229E-05 2.607E-02
ETOT 6 -9.4596959685022 -3.728E-09 5.911E-11 3.282E-08 1.792E-06 2.607E-02
ETOT 7 -9.4596959685477 -4.554E-11 4.558E-13 1.962E-09 1.939E-07 2.607E-02
ETOT 8 -9.4596959685505 -2.744E-12 2.851E-14 9.131E-11 8.249E-08 2.607E-02
ETOT 9 -9.4596959685506 -1.048E-13 2.245E-15 2.585E-13 2.313E-08 2.607E-02
At SCF step 9, forces are converged :
for the second time, max diff in force= 2.313E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.67533057E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.67533057E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.53086456E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.5318805, 0.0000000, 8.3305641, ]
- [ -2.7659403, 4.7907490, 8.3305641, ]
- [ -2.7659403, -4.7907490, 8.3305641, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 6.6232611E+02
convergence: {deltae: -1.048E-13, res2: 2.585E-13, residm: 2.245E-15, diffor: 2.313E-08, }
etotal : -9.45969597E+00
entropy : 0.00000000E+00
fermie : 1.04851558E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.67533057E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.67533057E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.53086456E-04, ]
pressure_GPa: -6.7487E+00
xred :
- [ 2.5630E-01, 2.5630E-01, 2.5630E-01, Bi]
- [ -2.5630E-01, -2.5630E-01, -2.5630E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -2.42691838E-18, -2.60632667E-18, -2.60714123E-02, ]
- [ 2.42691838E-18, 2.60632667E-18, 2.60714123E-02, ]
force_length_stats: {min: 2.60714123E-02, max: 2.60714123E-02, mean: 2.60714123E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91019258
2 2.00000 0.91019258
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 90.879E-17; max= 22.453E-16
reduced coordinates (array xred) for 2 atoms
0.256301631375 0.256301631375 0.256301631375
-0.256301631375 -0.256301631375 -0.256301631375
rms dE/dt= 2.1719E-01; max dE/dt= 2.1719E-01; dE/dt below (all hartree)
1 0.217189571394 0.217189571394 0.217189571394
2 -0.217189571394 -0.217189571394 -0.217189571394
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.38959777806229
2 0.00000000000000 -0.00000000000000 -3.38959777806229
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.02607141233118
2 0.00000000000000 0.00000000000000 0.02607141233118
frms,max,avg= 1.5052337E-02 2.6071412E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -1.34064581240426
2 0.00000000000000 0.00000000000000 1.34064581240426
frms,max,avg= 7.7402222E-01 1.3406458E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = 0.10485 Average Vxc (hartree)= -0.28189
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32307 -0.11210 -0.03606 0.06481 0.08283 0.17888
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.03611 2.13276 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.97461584520371E+00
hartree : 2.69946621021985E-01
xc : -2.33700299854078E+00
Ewald energy : -1.02465086474295E+01
psp_core : 1.05068228389108E+00
local_psp : -1.78754542920890E+00
non_local_psp : 6.18300023601761E-01
internal : -9.45751230146068E+00
'-kT*entropy' : -2.18366708988902E-03
total_energy : -9.45969596855057E+00
total_energy_eV : -2.57411418199124E+02
band_energy : -6.96987440663761E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.67533057E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.67533057E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.53086456E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.7487E+00 GPa]
- sigma(1 1)= 4.92899188E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.92899188E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.03881604E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.7162765 0.0000000 8.6082496 G(1)= 0.1166260 0.0000000 0.0387225
R(2)= -2.8581383 4.9504407 8.6082496 G(2)= -0.0583130 0.1010011 0.0387225
R(3)= -2.8581383 -4.9504407 8.6082496 G(3)= -0.0583130 -0.1010011 0.0387225
Unit cell volume ucvol= 7.3079101E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.94918
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 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 -9.3896296934443 -9.390E+00 3.160E-04 2.271E+01 9.687E-03 9.687E-03
ETOT 2 -9.4335957451534 -4.397E-02 7.638E-09 2.816E+00 2.034E-03 1.172E-02
ETOT 3 -9.4396785456747 -6.083E-03 8.425E-05 2.265E-02 1.139E-03 1.286E-02
ETOT 4 -9.4397137873272 -3.524E-05 1.253E-07 1.238E-04 1.321E-04 1.299E-02
ETOT 5 -9.4397138910840 -1.038E-07 5.960E-10 6.585E-06 1.373E-06 1.299E-02
ETOT 6 -9.4397138977157 -6.632E-09 6.243E-11 6.597E-08 1.255E-06 1.299E-02
ETOT 7 -9.4397138978046 -8.886E-11 5.698E-13 4.546E-09 1.738E-07 1.299E-02
ETOT 8 -9.4397138978108 -6.196E-12 5.631E-14 2.631E-10 2.874E-08 1.299E-02
ETOT 9 -9.4397138978111 -3.944E-13 5.774E-15 4.129E-12 2.175E-08 1.299E-02
At SCF step 9, forces are converged :
for the second time, max diff in force= 2.175E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.41263588E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.41263588E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.15151865E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.7162765, 0.0000000, 8.6082496, ]
- [ -2.8581383, 4.9504407, 8.6082496, ]
- [ -2.8581383, -4.9504407, 8.6082496, ]
lattice_lengths: [ 10.33333, 10.33333, 10.33333, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 7.3079101E+02
convergence: {deltae: -3.944E-13, res2: 4.129E-12, residm: 5.774E-15, diffor: 2.175E-08, }
etotal : -9.43971390E+00
entropy : 0.00000000E+00
fermie : 7.87902512E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.41263588E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.41263588E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.15151865E-04, ]
pressure_GPa: -8.8035E+00
xred :
- [ 2.5372E-01, 2.5372E-01, 2.5372E-01, Bi]
- [ -2.5372E-01, -2.5372E-01, -2.5372E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 2.90289016E-19, -5.47422880E-19, -1.29924754E-02, ]
- [ -2.90289016E-19, 5.47422880E-19, 1.29924754E-02, ]
force_length_stats: {min: 1.29924754E-02, max: 1.29924754E-02, mean: 1.29924754E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92681248
2 2.00000 0.92681248
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.724E-16; max= 57.736E-16
reduced coordinates (array xred) for 2 atoms
0.253722265112 0.253722265112 0.253722265112
-0.253722265112 -0.253722265112 -0.253722265112
rms dE/dt= 1.1184E-01; max dE/dt= 1.1184E-01; dE/dt below (all hartree)
1 0.111842470700 0.111842470700 0.111842470700
2 -0.111842470700 -0.111842470700 -0.111842470700
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.46733509069801
2 0.00000000000000 -0.00000000000000 -3.46733509069801
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 -0.01299247540374
2 -0.00000000000000 0.00000000000000 0.01299247540374
frms,max,avg= 7.5012092E-03 1.2992475E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 -0.66809989123446
2 -0.00000000000000 0.00000000000000 0.66809989123446
frms,max,avg= 3.8572765E-01 6.6809989E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.333333333333 10.333333333333 10.333333333333 bohr
= 5.468164488763 5.468164488763 5.468164488763 angstroms
Fermi (or HOMO) energy (hartree) = 0.07879 Average Vxc (hartree)= -0.27229
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32430 -0.15374 -0.04794 0.04788 0.05814 0.15889
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.10623 2.11832 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 2.85602547311404E+00
hartree : 3.11384264914963E-01
xc : -2.28723355426609E+00
Ewald energy : -9.92172528317706E+00
psp_core : 9.52248050252063E-01
local_psp : -1.96616769629440E+00
non_local_psp : 6.15633415657148E-01
internal : -9.43983532979933E+00
'-kT*entropy' : 1.21431988181245E-04
total_energy : -9.43971389781115E+00
total_energy_eV : -2.56867678401916E+02
band_energy : -8.48857551881772E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.41263588E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.41263588E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.15151865E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.8035E+00 GPa]
- sigma(1 1)= 7.09821864E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.09821864E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.22141875E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.9006725 0.0000000 8.8859350 G(1)= 0.1129815 0.0000000 0.0375125
R(2)= -2.9503363 5.1101323 8.8859350 G(2)= -0.0564907 0.0978448 0.0375125
R(3)= -2.9503363 -5.1101323 8.8859350 G(3)= -0.0564907 -0.0978448 0.0375125
Unit cell volume ucvol= 8.0381859E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.88826
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 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 -9.3585657698608 -9.359E+00 9.996E-04 2.358E+01 4.714E-03 4.714E-03
ETOT 2 -9.4066579231585 -4.809E-02 1.524E-08 3.132E+00 9.909E-04 5.705E-03
ETOT 3 -9.4137654019800 -7.107E-03 9.306E-05 3.286E-02 2.321E-04 5.937E-03
ETOT 4 -9.4138180709464 -5.267E-05 1.788E-07 2.432E-04 4.036E-05 5.978E-03
ETOT 5 -9.4138182899241 -2.190E-07 1.189E-09 1.198E-05 6.831E-06 5.971E-03
ETOT 6 -9.4138183024470 -1.252E-08 9.222E-11 1.339E-07 3.956E-07 5.970E-03
ETOT 7 -9.4138183026290 -1.820E-10 1.026E-12 8.303E-09 2.339E-07 5.970E-03
ETOT 8 -9.4138183026403 -1.131E-11 1.088E-13 6.547E-10 8.962E-09 5.970E-03
ETOT 9 -9.4138183026412 -9.344E-13 1.361E-14 1.268E-11 3.140E-08 5.970E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 3.140E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.81421041E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.81421041E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.00217782E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9006725, 0.0000000, 8.8859350, ]
- [ -2.9503363, 5.1101323, 8.8859350, ]
- [ -2.9503363, -5.1101323, 8.8859350, ]
lattice_lengths: [ 10.66667, 10.66667, 10.66667, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.0381859E+02
convergence: {deltae: -9.344E-13, res2: 1.268E-11, residm: 1.361E-14, diffor: 3.140E-08, }
etotal : -9.41381830E+00
entropy : 0.00000000E+00
fermie : 5.56654933E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.81421041E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.81421041E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.00217782E-04, ]
pressure_GPa: -1.0425E+01
xred :
- [ 2.4781E-01, 2.4781E-01, 2.4781E-01, Bi]
- [ -2.4781E-01, -2.4781E-01, -2.4781E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -1.27480447E-19, -7.84416139E-19, 5.97030635E-03, ]
- [ 1.27480447E-19, 7.84416139E-19, -5.97030635E-03, ]
force_length_stats: {min: 5.97030635E-03, max: 5.97030635E-03, mean: 5.97030635E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.89890092
2 2.00000 0.89890092
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 62.305E-16; max= 13.605E-15
reduced coordinates (array xred) for 2 atoms
0.247812134678 0.247812134678 0.247812134678
-0.247812134678 -0.247812134678 -0.247812134678
rms dE/dt= 5.3052E-02; max dE/dt= 5.3052E-02; dE/dt below (all hartree)
1 -0.053051754347 -0.053051754347 -0.053051754347
2 0.053051754347 0.053051754347 0.053051754347
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 3.49581215570756
2 0.00000000000000 0.00000000000000 -3.49581215570756
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00597030635036
2 0.00000000000000 0.00000000000000 -0.00597030635036
frms,max,avg= 3.4469580E-03 5.9703064E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.30700547042503
2 0.00000000000000 0.00000000000000 -0.30700547042503
frms,max,avg= 1.7724969E-01 3.0700547E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.666666666667 10.666666666667 10.666666666667 bohr
= 5.644556891627 5.644556891627 5.644556891627 angstroms
Fermi (or HOMO) energy (hartree) = 0.05567 Average Vxc (hartree)= -0.26310
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32437 -0.18309 -0.05871 0.03281 0.03840 0.14088
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.13802 2.04604 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 2.75519421109303E+00
hartree : 3.54871998806671E-01
xc : -2.24262174620004E+00
Ewald energy : -9.61363173284965E+00
psp_core : 8.65735524446387E-01
local_psp : -2.14413916241422E+00
non_local_psp : 6.09306134783305E-01
internal : -9.41528477233452E+00
'-kT*entropy' : 1.46646969327725E-03
total_energy : -9.41381830264124E+00
total_energy_eV : -2.56163023421465E+02
band_energy : -9.88651248847010E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.81421041E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.81421041E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.00217782E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0425E+01 GPa]
- sigma(1 1)= 8.27969147E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.27969147E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.47169128E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.0850686 0.0000000 9.1636205 G(1)= 0.1095578 0.0000000 0.0363757
R(2)= -3.0425343 5.2698240 9.1636205 G(2)= -0.0547789 0.0948798 0.0363757
R(3)= -3.0425343 -5.2698240 9.1636205 G(3)= -0.0547789 -0.0948798 0.0363757
Unit cell volume ucvol= 8.8155605E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.83104
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 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 -9.3370715468517 -9.337E+00 1.809E-03 2.517E+01 1.618E-02 1.618E-02
ETOT 2 -9.3908113957414 -5.374E-02 4.340E-07 3.552E+00 1.459E-03 1.764E-02
ETOT 3 -9.3993309199573 -8.520E-03 1.038E-04 4.375E-02 2.642E-04 1.790E-02
ETOT 4 -9.3994047643638 -7.384E-05 2.308E-07 5.119E-04 1.848E-04 1.809E-02
ETOT 5 -9.3994053189018 -5.545E-07 3.003E-09 2.815E-05 1.632E-05 1.807E-02
ETOT 6 -9.3994053500676 -3.117E-08 2.961E-10 1.607E-06 3.405E-07 1.807E-02
ETOT 7 -9.3994053522301 -2.162E-09 2.247E-11 1.533E-07 1.310E-07 1.807E-02
ETOT 8 -9.3994053524456 -2.155E-10 5.335E-12 3.756E-09 5.202E-07 1.807E-02
ETOT 9 -9.3994053524504 -4.745E-12 8.632E-14 2.128E-10 2.049E-07 1.807E-02
ETOT 10 -9.3994053524507 -3.482E-13 9.479E-15 3.139E-12 8.262E-08 1.807E-02
ETOT 11 -9.3994053524507 0.000E+00 1.013E-16 4.744E-14 9.263E-09 1.807E-02
At SCF step 11, forces are converged :
for the second time, max diff in force= 9.263E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.94851194E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.94851194E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.28115987E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.0850686, 0.0000000, 9.1636205, ]
- [ -3.0425343, 5.2698240, 9.1636205, ]
- [ -3.0425343, -5.2698240, 9.1636205, ]
lattice_lengths: [ 11.00000, 11.00000, 11.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.8155605E+02
convergence: {deltae: 0.000E+00, res2: 4.744E-14, residm: 1.013E-16, diffor: 9.263E-09, }
etotal : -9.39940535E+00
entropy : 0.00000000E+00
fermie : 3.67633535E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.94851194E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.94851194E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.28115987E-04, ]
pressure_GPa: -1.0962E+01
xred :
- [ 2.4091E-01, 2.4091E-01, 2.4091E-01, Bi]
- [ -2.4091E-01, -2.4091E-01, -2.4091E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 2.32634641E-18, 1.48764093E-18, 1.80731096E-02, ]
- [ -2.32634641E-18, -1.48764093E-18, -1.80731096E-02, ]
force_length_stats: {min: 1.80731096E-02, max: 1.80731096E-02, mean: 1.80731096E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.90546739
2 2.00000 0.90546739
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.410E-18; max= 10.129E-17
reduced coordinates (array xred) for 2 atoms
0.240910484508 0.240910484508 0.240910484508
-0.240910484508 -0.240910484508 -0.240910484508
rms dE/dt= 1.6562E-01; max dE/dt= 1.6562E-01; dE/dt below (all hartree)
1 -0.165615117216 -0.165615117216 -0.165615117216
2 0.165615117216 0.165615117216 0.165615117216
cartesian coordinates (angstrom) at end:
1 0.00000000000000 -0.00000000000000 3.50465427192067
2 -0.00000000000000 0.00000000000000 -3.50465427192067
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.01807310955247
2 -0.00000000000000 -0.00000000000000 -0.01807310955247
frms,max,avg= 1.0434515E-02 1.8073110E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.92935658148702
2 -0.00000000000000 -0.00000000000000 -0.92935658148702
frms,max,avg= 5.3656427E-01 9.2935658E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 11.000000000000 11.000000000000 11.000000000000 bohr
= 5.820949294490 5.820949294490 5.820949294490 angstroms
Fermi (or HOMO) energy (hartree) = 0.03676 Average Vxc (hartree)= -0.25417
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.33068 -0.20294 -0.06912 0.00835 0.02969 0.12496
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.12610 1.45406 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 2.69922803364227E+00
hartree : 4.13829015371176E-01
xc : -2.20576825654669E+00
Ewald energy : -9.30610726993347E+00
psp_core : 7.89393150932443E-01
local_psp : -2.38645566405544E+00
non_local_psp : 5.94698841714647E-01
internal : -9.40118214887507E+00
'-kT*entropy' : 1.77679642437187E-03
total_energy : -9.39940535245070E+00
total_energy_eV : -2.55770827101275E+02
band_energy : -1.13545448796270E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.94851194E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.94851194E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.28115987E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0962E+01 GPa]
- sigma(1 1)= 8.67482016E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.67482016E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.55377062E+01 sigma(2 1)= 0.00000000E+00
------------------------------------------------------------
IMAGE STEEPEST DESCENT:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 2.027E-02 Hartree
Moving images of the cell...
================================================================================
IMAGE STEEPEST DESCENT - TIME STEP 4
================================================================================
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 1/ 6
--------------------------------------------------------------------------------
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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.23794
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= 3.912803 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/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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 126.750 126.749
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 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 -10.678025039051 -1.068E+01 3.829E-04 6.480E+00 3.394E-03 3.394E-03
ETOT 2 -10.689394622609 -1.137E-02 1.683E-05 5.383E-01 8.283E-03 4.889E-03
ETOT 3 -10.690386105815 -9.915E-04 1.765E-05 4.030E-03 1.917E-03 6.806E-03
ETOT 4 -10.690391113711 -5.008E-06 9.616E-07 4.200E-05 1.253E-04 6.680E-03
ETOT 5 -10.690391147530 -3.382E-08 1.581E-07 6.780E-07 3.239E-06 6.684E-03
ETOT 6 -10.690391148059 -5.290E-10 1.094E-07 1.528E-08 3.631E-06 6.687E-03
ETOT 7 -10.690391148078 -1.853E-11 1.471E-08 1.104E-09 2.900E-07 6.687E-03
ETOT 8 -10.690391148079 -1.604E-12 2.391E-08 1.175E-11 7.656E-08 6.688E-03
ETOT 9 -10.690391148079 -7.994E-14 3.266E-09 1.045E-13 1.829E-08 6.688E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 1.829E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.68830867E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.68830867E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.05241573E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 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: -7.994E-14, res2: 1.045E-13, residm: 3.266E-09, diffor: 1.829E-08, }
etotal : -1.06903911E+01
entropy : 0.00000000E+00
fermie : 5.76758571E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.68830867E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.68830867E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.05241573E-03, ]
pressure_GPa: -2.1478E+01
xred :
- [ 2.3475E-01, 2.3475E-01, 2.3475E-01, Bi]
- [ -2.3475E-01, -2.3475E-01, -2.3475E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 1.12194650E-18, 1.08099260E-19, 6.68754234E-03, ]
- [ -1.12194650E-18, -1.08099260E-19, -6.68754234E-03, ]
force_length_stats: {min: 6.68754234E-03, max: 6.68754234E-03, mean: 6.68754234E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.20323827
2 2.00000 1.20323827
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.460E-11; max= 32.662E-10
reduced coordinates (array xred) for 2 atoms
0.234747700640 0.234747700640 0.234747700640
-0.234747700640 -0.234747700640 -0.234747700640
rms dE/dt= 5.0140E-02; max dE/dt= 5.0140E-02; dE/dt below (all hartree)
1 -0.050139900106 -0.050139900106 -0.050139900106
2 0.050139900106 0.050139900106 0.050139900106
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 2.79409168097211
2 -0.00000000000000 -0.00000000000000 -2.79409168097211
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00668754234431
2 -0.00000000000000 -0.00000000000000 -0.00668754234431
frms,max,avg= 3.8610544E-03 6.6875423E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.34388722502985
2 -0.00000000000000 -0.00000000000000 -0.34388722502985
frms,max,avg= 1.9854338E-01 3.4388723E-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
Fermi (or HOMO) energy (hartree) = 0.05768 Average Vxc (hartree)= -0.30621
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.34587 -0.17649 0.01114 0.01114 0.04238 0.11314
occupation numbers for kpt# 1
2.00000 2.00000 2.01179 2.01179 1.97599 0.00042
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.77128483361839E+00
hartree : 3.76745893939701E-01
xc : -2.60792837642965E+00
Ewald energy : -1.13368419748958E+01
psp_core : 1.44126513565306E+00
local_psp : -1.89407714832661E+00
non_local_psp : 5.58335466884785E-01
internal : -1.06912161695561E+01
'-kT*entropy' : 8.25021476625399E-04
total_energy : -1.06903911480795E+01
total_energy_eV : -2.90900337143936E+02
band_energy : -1.20846169805094E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.68830867E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.68830867E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.05241573E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.1478E+01 GPa]
- sigma(1 1)= 1.67355791E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.67355791E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.09631345E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.2552865 0.0000000 7.9140359 G(1)= 0.1268564 0.0000000 0.0421193
R(2)= -2.6276432 4.5512116 7.9140359 G(2)= -0.0634282 0.1098609 0.0421193
R(3)= -2.6276432 -4.5512116 7.9140359 G(3)= -0.0634282 -0.1098609 0.0421193
Unit cell volume ucvol= 5.6786185E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.12016
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 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 -9.8154215015387 -9.815E+00 9.708E-04 1.656E+01 2.834E-03 2.834E-03
ETOT 2 -9.8442004014379 -2.878E-02 7.116E-07 1.712E+00 3.679E-04 2.466E-03
ETOT 3 -9.8475510419851 -3.351E-03 2.776E-05 6.131E-03 6.752E-04 3.141E-03
ETOT 4 -9.8475599583125 -8.916E-06 6.255E-08 1.303E-04 8.490E-05 3.056E-03
ETOT 5 -9.8475601779348 -2.196E-07 1.863E-09 1.815E-06 1.111E-05 3.067E-03
ETOT 6 -9.8475601811486 -3.214E-09 2.235E-11 1.177E-08 1.453E-07 3.067E-03
ETOT 7 -9.8475601811698 -2.119E-11 3.823E-13 1.186E-10 9.110E-08 3.067E-03
ETOT 8 -9.8475601811701 -2.647E-13 1.293E-15 2.654E-12 4.792E-09 3.067E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 4.792E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.39700367E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.39700367E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.30641289E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.2552865, 0.0000000, 7.9140359, ]
- [ -2.6276432, 4.5512116, 7.9140359, ]
- [ -2.6276432, -4.5512116, 7.9140359, ]
lattice_lengths: [ 9.50000, 9.50000, 9.50000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 5.6786185E+02
convergence: {deltae: -2.647E-13, res2: 2.654E-12, residm: 1.293E-15, diffor: 4.792E-09, }
etotal : -9.84756018E+00
entropy : 0.00000000E+00
fermie : 1.07433874E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -9.39700367E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -9.39700367E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.30641289E-03, ]
pressure_GPa: -1.0969E+01
xred :
- [ 2.4697E-01, 2.4697E-01, 2.4697E-01, Bi]
- [ -2.4697E-01, -2.4697E-01, -2.4697E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -2.18901648E-19, -4.99361571E-19, 3.06729732E-03, ]
- [ 2.18901648E-19, 4.99361571E-19, -3.06729732E-03, ]
force_length_stats: {min: 3.06729732E-03, max: 3.06729732E-03, mean: 3.06729732E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.97527954
2 2.00000 0.97527954
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 61.442E-17; max= 12.934E-16
reduced coordinates (array xred) for 2 atoms
0.246969602203 0.246969602203 0.246969602203
-0.246969602203 -0.246969602203 -0.246969602203
rms dE/dt= 2.4275E-02; max dE/dt= 2.4275E-02; dE/dt below (all hartree)
1 -0.024274701094 -0.024274701094 -0.024274701094
2 0.024274701094 0.024274701094 0.024274701094
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.10287230661075
2 0.00000000000000 -0.00000000000000 -3.10287230661075
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00306729732336
2 0.00000000000000 0.00000000000000 -0.00306729732336
frms,max,avg= 1.7709049E-03 3.0672973E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.15772675679130
2 0.00000000000000 0.00000000000000 -0.15772675679130
frms,max,avg= 9.1063585E-02 1.5772676E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.500000000000 9.500000000000 9.500000000000 bohr
= 5.027183481605 5.027183481605 5.027183481605 angstroms
Fermi (or HOMO) energy (hartree) = 0.10743 Average Vxc (hartree)= -0.29605
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32334 -0.07406 -0.01310 0.10384 0.11521 0.21167
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 1.15503 0.29826 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.00429328314837E+00
hartree : 2.43945823570012E-01
xc : -2.43784883853445E+00
Ewald energy : -1.07931855358878E+01
psp_core : 1.22546410134548E+00
local_psp : -1.66211097681328E+00
non_local_psp : 5.76258573575315E-01
internal : -9.84318356959630E+00
'-kT*entropy' : -4.37661157375849E-03
total_energy : -9.84756018117006E+00
total_energy_eV : -2.67965740174270E+02
band_energy : -7.68039505210774E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.39700367E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.39700367E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.30641289E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0969E+01 GPa]
- sigma(1 1)= -2.76469346E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.76469346E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.84359879E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.5318805 0.0000000 8.3305641 G(1)= 0.1205136 0.0000000 0.0400133
R(2)= -2.7659403 4.7907490 8.3305641 G(2)= -0.0602568 0.1043678 0.0400133
R(3)= -2.7659403 -4.7907490 8.3305641 G(3)= -0.0602568 -0.1043678 0.0400133
Unit cell volume ucvol= 6.6232611E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.01415
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 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 -9.4180891034124 -9.418E+00 3.017E-04 2.159E+01 1.107E-02 1.107E-02
ETOT 2 -9.4568455008823 -3.876E-02 6.459E-09 2.550E+00 4.037E-03 1.511E-02
ETOT 3 -9.4620273482339 -5.182E-03 7.620E-05 1.484E-02 1.969E-03 1.708E-02
ETOT 4 -9.4620490669382 -2.172E-05 1.012E-07 8.727E-05 1.621E-04 1.724E-02
ETOT 5 -9.4620491633651 -9.643E-08 1.143E-09 2.996E-06 9.853E-06 1.725E-02
ETOT 6 -9.4620491666106 -3.245E-09 5.028E-11 2.744E-08 1.563E-06 1.725E-02
ETOT 7 -9.4620491666494 -3.883E-11 3.578E-13 1.258E-09 1.627E-07 1.725E-02
ETOT 8 -9.4620491666512 -1.751E-12 1.938E-14 6.974E-11 7.093E-08 1.725E-02
ETOT 9 -9.4620491666513 -7.283E-14 1.697E-15 2.476E-13 1.999E-08 1.725E-02
At SCF step 9, forces are converged :
for the second time, max diff in force= 1.999E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.77922451E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.77922451E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.47680141E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.5318805, 0.0000000, 8.3305641, ]
- [ -2.7659403, 4.7907490, 8.3305641, ]
- [ -2.7659403, -4.7907490, 8.3305641, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 6.6232611E+02
convergence: {deltae: -7.283E-14, res2: 2.476E-13, residm: 1.697E-15, diffor: 1.999E-08, }
etotal : -9.46204917E+00
entropy : 0.00000000E+00
fermie : 1.04659347E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.77922451E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.77922451E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.47680141E-04, ]
pressure_GPa: -6.8995E+00
xred :
- [ 2.4587E-01, 2.4587E-01, 2.4587E-01, Bi]
- [ -2.4587E-01, -2.4587E-01, -2.4587E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -3.97772228E-19, 1.87478989E-19, 1.72539434E-02, ]
- [ 3.97772228E-19, -1.87478989E-19, -1.72539434E-02, ]
force_length_stats: {min: 1.72539434E-02, max: 1.72539434E-02, mean: 1.72539434E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92259954
2 2.00000 0.92259954
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 66.898E-17; max= 16.969E-16
reduced coordinates (array xred) for 2 atoms
0.245869599785 0.245869599785 0.245869599785
-0.245869599785 -0.245869599785 -0.245869599785
rms dE/dt= 1.4374E-01; max dE/dt= 1.4374E-01; dE/dt below (all hartree)
1 -0.143735081183 -0.143735081183 -0.143735081183
2 0.143735081183 0.143735081183 0.143735081183
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.25163380604818
2 0.00000000000000 -0.00000000000000 -3.25163380604818
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.01725394338188
2 0.00000000000000 -0.00000000000000 -0.01725394338188
frms,max,avg= 9.9615689E-03 1.7253943E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 0.88723336689786
2 0.00000000000000 -0.00000000000000 -0.88723336689786
frms,max,avg= 5.1224442E-01 8.8723337E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = 0.10466 Average Vxc (hartree)= -0.28190
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32281 -0.11163 -0.03562 0.06752 0.08021 0.17886
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.05451 2.14184 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.97220480065214E+00
hartree : 2.68378678283930E-01
xc : -2.33673020361702E+00
Ewald energy : -1.02517113641319E+01
psp_core : 1.05068228389108E+00
local_psp : -1.78043113387690E+00
non_local_psp : 6.17637823342189E-01
internal : -9.45996911545648E+00
'-kT*entropy' : -2.08005119477818E-03
total_energy : -9.46204916665126E+00
total_energy_eV : -2.57475451975941E+02
band_energy : -6.95723638690698E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.77922451E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.77922451E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.47680141E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.8995E+00 GPa]
- sigma(1 1)= 5.23465836E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.23465836E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.02291012E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.7162765 0.0000000 8.6082496 G(1)= 0.1166260 0.0000000 0.0387225
R(2)= -2.8581383 4.9504407 8.6082496 G(2)= -0.0583130 0.1010011 0.0387225
R(3)= -2.8581383 -4.9504407 8.6082496 G(3)= -0.0583130 -0.1010011 0.0387225
Unit cell volume ucvol= 7.3079101E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.94918
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 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 -9.3912488423685 -9.391E+00 3.654E-04 2.248E+01 2.706E-03 2.706E-03
ETOT 2 -9.4347576886081 -4.351E-02 7.525E-09 2.791E+00 1.360E-03 4.066E-03
ETOT 3 -9.4407762363855 -6.019E-03 8.356E-05 2.268E-02 4.730E-04 4.539E-03
ETOT 4 -9.4408114320269 -3.520E-05 1.348E-07 1.233E-04 5.505E-05 4.594E-03
ETOT 5 -9.4408115329626 -1.009E-07 5.187E-10 6.400E-06 2.250E-07 4.594E-03
ETOT 6 -9.4408115392179 -6.255E-09 5.668E-11 4.677E-08 6.594E-07 4.594E-03
ETOT 7 -9.4408115392827 -6.480E-11 4.141E-13 1.449E-09 4.424E-08 4.594E-03
ETOT 8 -9.4408115392845 -1.828E-12 1.574E-14 1.348E-10 2.173E-08 4.594E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 2.173E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.45571926E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.45571926E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.16237600E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.7162765, 0.0000000, 8.6082496, ]
- [ -2.8581383, 4.9504407, 8.6082496, ]
- [ -2.8581383, -4.9504407, 8.6082496, ]
lattice_lengths: [ 10.33333, 10.33333, 10.33333, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 7.3079101E+02
convergence: {deltae: -1.828E-12, res2: 1.348E-10, residm: 1.574E-14, diffor: 2.173E-08, }
etotal : -9.44081154E+00
entropy : 0.00000000E+00
fermie : 7.85802587E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.45571926E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.45571926E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.16237600E-04, ]
pressure_GPa: -8.8987E+00
xred :
- [ 2.4869E-01, 2.4869E-01, 2.4869E-01, Bi]
- [ -2.4869E-01, -2.4869E-01, -2.4869E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 2.37952943E-20, -3.89116029E-20, 4.59429861E-03, ]
- [ -2.37952943E-20, 3.89116029E-20, -4.59429861E-03, ]
force_length_stats: {min: 4.59429861E-03, max: 4.59429861E-03, mean: 4.59429861E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92587394
2 2.00000 0.92587394
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 83.228E-16; max= 15.737E-15
reduced coordinates (array xred) for 2 atoms
0.248691247942 0.248691247942 0.248691247942
-0.248691247942 -0.248691247942 -0.248691247942
rms dE/dt= 3.9549E-02; max dE/dt= 3.9549E-02; dE/dt below (all hartree)
1 -0.039548868983 -0.039548868983 -0.039548868983
2 0.039548868983 0.039548868983 0.039548868983
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.39858187202976
2 0.00000000000000 -0.00000000000000 -3.39858187202976
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 0.00459429860848
2 -0.00000000000000 0.00000000000000 -0.00459429860848
frms,max,avg= 2.6525195E-03 4.5942986E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 0.23624831336931
2 -0.00000000000000 0.00000000000000 -0.23624831336931
frms,max,avg= 1.3639803E-01 2.3624831E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.333333333333 10.333333333333 10.333333333333 bohr
= 5.468164488763 5.468164488763 5.468164488763 angstroms
Fermi (or HOMO) energy (hartree) = 0.07858 Average Vxc (hartree)= -0.27230
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32419 -0.15358 -0.04772 0.05072 0.05536 0.15890
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.12983 2.13958 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 2.85430836738843E+00
hartree : 3.10249610271930E-01
xc : -2.28700219619600E+00
Ewald energy : -9.92443566136215E+00
psp_core : 9.52248050252063E-01
local_psp : -1.96165974816930E+00
non_local_psp : 6.15104657283249E-01
internal : -9.44118692053178E+00
'-kT*entropy' : 3.75381247238291E-04
total_energy : -9.44081153928454E+00
total_energy_eV : -2.56897546745389E+02
band_energy : -8.48560905472828E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.45571926E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.45571926E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.16237600E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.8987E+00 GPa]
- sigma(1 1)= 7.22497430E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.22497430E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.22461309E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.9006725 0.0000000 8.8859350 G(1)= 0.1129815 0.0000000 0.0375125
R(2)= -2.9503363 5.1101323 8.8859350 G(2)= -0.0564907 0.0978448 0.0375125
R(3)= -2.9503363 -5.1101323 8.8859350 G(3)= -0.0564907 -0.0978448 0.0375125
Unit cell volume ucvol= 8.0381859E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.88826
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 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 -9.3589970039542 -9.359E+00 1.119E-03 2.351E+01 3.798E-04 3.798E-04
ETOT 2 -9.4070388554712 -4.804E-02 2.686E-08 3.121E+00 2.183E-04 1.615E-04
ETOT 3 -9.4141131583743 -7.074E-03 9.283E-05 3.298E-02 1.676E-05 1.447E-04
ETOT 4 -9.4141659779900 -5.282E-05 1.957E-07 2.313E-04 3.035E-06 1.417E-04
ETOT 5 -9.4141661767614 -1.988E-07 9.906E-10 1.181E-05 5.065E-07 1.412E-04
ETOT 6 -9.4141661891134 -1.235E-08 9.307E-11 1.096E-07 9.956E-08 1.411E-04
ETOT 7 -9.4141661892745 -1.611E-10 1.016E-12 7.590E-10 3.271E-09 1.411E-04
At SCF step 7, forces are converged :
for the second time, max diff in force= 3.271E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.82676554E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.82676554E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.01563124E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9006725, 0.0000000, 8.8859350, ]
- [ -2.9503363, 5.1101323, 8.8859350, ]
- [ -2.9503363, -5.1101323, 8.8859350, ]
lattice_lengths: [ 10.66667, 10.66667, 10.66667, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.0381859E+02
convergence: {deltae: -1.611E-10, res2: 7.590E-10, residm: 1.016E-12, diffor: 3.271E-09, }
etotal : -9.41416619E+00
entropy : 0.00000000E+00
fermie : 5.55307888E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.82676554E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.82676554E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.01563124E-04, ]
pressure_GPa: -1.0463E+01
xred :
- [ 2.5005E-01, 2.5005E-01, 2.5005E-01, Bi]
- [ -2.5005E-01, -2.5005E-01, -2.5005E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -3.33064250E-21, -1.03233018E-20, -1.41095936E-04, ]
- [ 3.33064250E-21, 1.03233018E-20, 1.41095936E-04, ]
force_length_stats: {min: 1.41095936E-04, max: 1.41095936E-04, mean: 1.41095936E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.89849645
2 2.00000 0.89849645
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 46.559E-14; max= 10.161E-13
reduced coordinates (array xred) for 2 atoms
0.250051743802 0.250051743802 0.250051743802
-0.250051743802 -0.250051743802 -0.250051743802
rms dE/dt= 1.2538E-03; max dE/dt= 1.2538E-03; dE/dt below (all hartree)
1 0.001253769323 0.001253769323 0.001253769323
2 -0.001253769323 -0.001253769323 -0.001253769323
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 3.52740565619665
2 0.00000000000000 0.00000000000000 -3.52740565619665
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00014109593630
2 0.00000000000000 0.00000000000000 0.00014109593630
frms,max,avg= 8.1461777E-05 1.4109594E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00725544415277
2 0.00000000000000 0.00000000000000 0.00725544415277
frms,max,avg= 4.1889326E-03 7.2554442E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.666666666667 10.666666666667 10.666666666667 bohr
= 5.644556891627 5.644556891627 5.644556891627 angstroms
Fermi (or HOMO) energy (hartree) = 0.05553 Average Vxc (hartree)= -0.26311
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32428 -0.18314 -0.05865 0.03537 0.03585 0.14088
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.11120 2.10333 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 2.75440645464037E+00
hartree : 3.54258413366168E-01
xc : -2.24247898719745E+00
Ewald energy : -9.61466736835443E+00
psp_core : 8.65735524446387E-01
local_psp : -2.14204126069663E+00
non_local_psp : 6.09053818876785E-01
internal : -9.41573340491880E+00
'-kT*entropy' : 1.56721564425799E-03
total_energy : -9.41416618927454E+00
total_energy_eV : -2.56172489898183E+02
band_energy : -9.88631626982607E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.82676554E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.82676554E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.01563124E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0463E+01 GPa]
- sigma(1 1)= 8.31662996E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.31662996E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.47564941E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.0850686 0.0000000 9.1636205 G(1)= 0.1095578 0.0000000 0.0363757
R(2)= -3.0425343 5.2698240 9.1636205 G(2)= -0.0547789 0.0948798 0.0363757
R(3)= -3.0425343 -5.2698240 9.1636205 G(3)= -0.0547789 -0.0948798 0.0363757
Unit cell volume ucvol= 8.8155605E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.83104
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 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 -9.3436399289395 -9.344E+00 1.997E-03 2.420E+01 3.870E-03 3.870E-03
ETOT 2 -9.3952572854749 -5.162E-02 2.013E-07 3.426E+00 9.406E-04 4.811E-03
ETOT 3 -9.4034195089756 -8.162E-03 1.021E-04 4.340E-02 5.700E-05 4.754E-03
ETOT 4 -9.4034925232560 -7.301E-05 2.357E-07 4.609E-04 2.119E-05 4.775E-03
ETOT 5 -9.4034930098061 -4.866E-07 2.322E-09 1.839E-05 9.576E-06 4.765E-03
ETOT 6 -9.4034930288126 -1.901E-08 1.140E-10 3.159E-07 5.628E-07 4.765E-03
ETOT 7 -9.4034930291853 -3.727E-10 2.497E-12 2.875E-08 2.361E-08 4.765E-03
ETOT 8 -9.4034930292245 -3.923E-11 5.209E-13 2.313E-09 1.630E-07 4.765E-03
ETOT 9 -9.4034930292276 -3.094E-12 4.873E-14 4.483E-11 1.048E-07 4.765E-03
ETOT 10 -9.4034930292277 -4.796E-14 1.476E-15 1.535E-12 3.070E-08 4.765E-03
ETOT 11 -9.4034930292277 -2.487E-14 4.580E-17 7.268E-14 5.527E-09 4.765E-03
At SCF step 11, forces are converged :
for the second time, max diff in force= 5.527E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.10269428E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.10269428E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.39644525E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.0850686, 0.0000000, 9.1636205, ]
- [ -3.0425343, 5.2698240, 9.1636205, ]
- [ -3.0425343, -5.2698240, 9.1636205, ]
lattice_lengths: [ 11.00000, 11.00000, 11.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.8155605E+02
convergence: {deltae: -2.487E-14, res2: 7.268E-14, residm: 4.580E-17, diffor: 5.527E-09, }
etotal : -9.40349303E+00
entropy : 0.00000000E+00
fermie : 3.48204236E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.10269428E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.10269428E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.39644525E-04, ]
pressure_GPa: -1.1378E+01
xred :
- [ 2.4748E-01, 2.4748E-01, 2.4748E-01, Bi]
- [ -2.4748E-01, -2.4748E-01, -2.4748E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 6.78793933E-19, 8.84064145E-19, 4.76520472E-03, ]
- [ -6.78793933E-19, -8.84064145E-19, -4.76520472E-03, ]
force_length_stats: {min: 4.76520472E-03, max: 4.76520472E-03, mean: 4.76520472E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.88626293
2 2.00000 0.88626293
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.258E-18; max= 45.798E-18
reduced coordinates (array xred) for 2 atoms
0.247484709019 0.247484709019 0.247484709019
-0.247484709019 -0.247484709019 -0.247484709019
rms dE/dt= 4.3667E-02; max dE/dt= 4.3667E-02; dE/dt below (all hartree)
1 -0.043666527674 -0.043666527674 -0.043666527674
2 0.043666527674 0.043666527674 0.043666527674
cartesian coordinates (angstrom) at end:
1 0.00000000000000 -0.00000000000000 3.60029304855583
2 -0.00000000000000 0.00000000000000 -3.60029304855583
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00476520472097
2 -0.00000000000000 -0.00000000000000 -0.00476520472097
frms,max,avg= 2.7511922E-03 4.7652047E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.24503665828547
2 -0.00000000000000 -0.00000000000000 -0.24503665828547
frms,max,avg= 1.4147198E-01 2.4503666E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 11.000000000000 11.000000000000 11.000000000000 bohr
= 5.820949294490 5.820949294490 5.820949294490 angstroms
Fermi (or HOMO) energy (hartree) = 0.03482 Average Vxc (hartree)= -0.25434
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.33024 -0.20266 -0.06817 0.01613 0.02209 0.12518
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.08330 1.85140 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 2.68851606890235E+00
hartree : 4.03483699364665E-01
xc : -2.20342942487075E+00
Ewald energy : -9.32198650919782E+00
psp_core : 7.89393150932443E-01
local_psp : -2.35351244773648E+00
non_local_psp : 5.91942564704943E-01
internal : -9.40559289790065E+00
'-kT*entropy' : 2.09986867295953E-03
total_energy : -9.40349302922769E+00
total_energy_eV : -2.55882058443149E+02
band_energy : -1.13360178208079E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.10269428E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.10269428E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.39644525E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1378E+01 GPa]
- sigma(1 1)= 9.12844018E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.12844018E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.58768874E+01 sigma(2 1)= 0.00000000E+00
------------------------------------------------------------
IMAGE STEEPEST DESCENT:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.728E-03 Hartree
Moving images of the cell...
================================================================================
IMAGE STEEPEST DESCENT - TIME STEP 5
================================================================================
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 1/ 6
--------------------------------------------------------------------------------
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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.23794
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= 3.912803 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/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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 126.750 126.749
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 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 -10.678698726092 -1.068E+01 5.372E-04 6.526E+00 3.631E-03 3.631E-03
ETOT 2 -10.690124238850 -1.143E-02 1.339E-05 5.433E-01 6.604E-03 2.973E-03
ETOT 3 -10.691124199577 -1.000E-03 1.703E-05 4.131E-03 1.550E-03 4.523E-03
ETOT 4 -10.691129058120 -4.859E-06 2.297E-04 3.344E-05 1.075E-04 4.416E-03
ETOT 5 -10.691129289811 -2.317E-07 2.537E-05 1.954E-06 7.959E-06 4.424E-03
ETOT 6 -10.691129292938 -3.127E-09 1.150E-09 8.024E-08 7.227E-06 4.416E-03
ETOT 7 -10.691129293064 -1.267E-10 5.206E-10 8.305E-09 2.420E-06 4.419E-03
ETOT 8 -10.691129293075 -1.022E-11 9.431E-11 3.180E-10 1.741E-07 4.419E-03
ETOT 9 -10.691129293075 -3.695E-13 3.697E-11 5.404E-13 2.172E-08 4.419E-03
ETOT 10 -10.691129293075 -7.105E-15 4.590E-11 2.995E-14 1.224E-09 4.419E-03
At SCF step 10, forces are converged :
for the second time, max diff in force= 1.224E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.94080718E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.94080718E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.07546472E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 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: -7.105E-15, res2: 2.995E-14, residm: 4.590E-11, diffor: 1.224E-09, }
etotal : -1.06911293E+01
entropy : 0.00000000E+00
fermie : 5.64461561E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.94080718E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.94080718E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.07546472E-03, ]
pressure_GPa: -2.2199E+01
xred :
- [ 2.3772E-01, 2.3772E-01, 2.3772E-01, Bi]
- [ -2.3772E-01, -2.3772E-01, -2.3772E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -5.55018058E-19, 2.90263531E-20, 4.41851801E-03, ]
- [ 5.55018058E-19, -2.90263531E-20, -4.41851801E-03, ]
force_length_stats: {min: 4.41851801E-03, max: 4.41851801E-03, mean: 4.41851801E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.19870537
2 2.00000 1.19870537
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.282E-13; max= 45.900E-12
reduced coordinates (array xred) for 2 atoms
0.237720929712 0.237720929712 0.237720929712
-0.237720929712 -0.237720929712 -0.237720929712
rms dE/dt= 3.3128E-02; max dE/dt= 3.3128E-02; dE/dt below (all hartree)
1 -0.033127872716 -0.033127872716 -0.033127872716
2 0.033127872716 0.033127872716 0.033127872716
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 2.82948063087301
2 -0.00000000000000 -0.00000000000000 -2.82948063087301
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.00441851800857
2 0.00000000000000 -0.00000000000000 -0.00441851800857
frms,max,avg= 2.5510326E-03 4.4185180E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 0.22720931225275
2 0.00000000000000 -0.00000000000000 -0.22720931225275
frms,max,avg= 1.3117936E-01 2.2720931E-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
Fermi (or HOMO) energy (hartree) = 0.05645 Average Vxc (hartree)= -0.30640
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.34250 -0.18027 0.01361 0.01361 0.04168 0.11233
occupation numbers for kpt# 1
2.00000 2.00000 2.02306 2.02306 1.95349 0.00038
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.76353913943303E+00
hartree : 3.62957689508626E-01
xc : -2.60469641437288E+00
Ewald energy : -1.13570464702654E+01
psp_core : 1.44126513565306E+00
local_psp : -1.85318929239492E+00
non_local_psp : 5.55049106286398E-01
internal : -1.06921211061521E+01
'-kT*entropy' : 9.91813077056438E-04
total_energy : -1.06911292930751E+01
total_energy_eV : -2.90920423090756E+02
band_energy : -1.20192970822887E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.94080718E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.94080718E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.07546472E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.2199E+01 GPa]
- sigma(1 1)= 1.74784552E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.74784552E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.16412590E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.2552865 0.0000000 7.9140359 G(1)= 0.1268564 0.0000000 0.0421193
R(2)= -2.6276432 4.5512116 7.9140359 G(2)= -0.0634282 0.1098609 0.0421193
R(3)= -2.6276432 -4.5512116 7.9140359 G(3)= -0.0634282 -0.1098609 0.0421193
Unit cell volume ucvol= 5.6786185E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.12016
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 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 -9.8155529460718 -9.816E+00 9.878E-04 1.655E+01 1.715E-03 1.715E-03
ETOT 2 -9.8443406458368 -2.879E-02 6.969E-07 1.710E+00 3.153E-04 1.400E-03
ETOT 3 -9.8476991712780 -3.359E-03 2.769E-05 6.013E-03 3.991E-04 1.799E-03
ETOT 4 -9.8477077088163 -8.538E-06 3.789E-08 1.353E-04 5.233E-05 1.747E-03
ETOT 5 -9.8477079380686 -2.293E-07 2.138E-09 2.611E-06 6.639E-06 1.753E-03
ETOT 6 -9.8477079431239 -5.055E-09 4.396E-11 1.725E-08 5.162E-07 1.753E-03
ETOT 7 -9.8477079431543 -3.036E-11 3.412E-13 1.744E-10 7.698E-08 1.753E-03
ETOT 8 -9.8477079431546 -3.375E-13 2.236E-15 4.137E-12 1.464E-08 1.753E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 1.464E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.28908524E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.28908524E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.30585555E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.2552865, 0.0000000, 7.9140359, ]
- [ -2.6276432, 4.5512116, 7.9140359, ]
- [ -2.6276432, -4.5512116, 7.9140359, ]
lattice_lengths: [ 9.50000, 9.50000, 9.50000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 5.6786185E+02
convergence: {deltae: -3.375E-13, res2: 4.137E-12, residm: 2.236E-15, diffor: 1.464E-08, }
etotal : -9.84770794E+00
entropy : 0.00000000E+00
fermie : 1.07333835E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -9.28908524E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -9.28908524E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.30585555E-03, ]
pressure_GPa: -1.0985E+01
xred :
- [ 2.4826E-01, 2.4826E-01, 2.4826E-01, Bi]
- [ -2.4826E-01, -2.4826E-01, -2.4826E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 1.98838578E-19, 5.69196123E-20, 1.75276917E-03, ]
- [ -1.98838578E-19, -5.69196123E-20, -1.75276917E-03, ]
force_length_stats: {min: 1.75276917E-03, max: 1.75276917E-03, mean: 1.75276917E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.97537688
2 2.00000 0.97537688
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.450E-16; max= 22.355E-16
reduced coordinates (array xred) for 2 atoms
0.248261525131 0.248261525131 0.248261525131
-0.248261525131 -0.248261525131 -0.248261525131
rms dE/dt= 1.3871E-02; max dE/dt= 1.3871E-02; dE/dt below (all hartree)
1 -0.013871478131 -0.013871478131 -0.013871478131
2 0.013871478131 0.013871478131 0.013871478131
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.11910374496568
2 0.00000000000000 -0.00000000000000 -3.11910374496568
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00175276917212
2 -0.00000000000000 -0.00000000000000 -0.00175276917212
frms,max,avg= 1.0119618E-03 1.7527692E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.09013100713035
2 -0.00000000000000 -0.00000000000000 -0.09013100713035
frms,max,avg= 5.2037161E-02 9.0131007E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.500000000000 9.500000000000 9.500000000000 bohr
= 5.027183481605 5.027183481605 5.027183481605 angstroms
Fermi (or HOMO) energy (hartree) = 0.10733 Average Vxc (hartree)= -0.29607
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32327 -0.07407 -0.01306 0.10472 0.11432 0.21168
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 1.06856 0.34069 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.00398693833659E+00
hartree : 2.43059224782628E-01
xc : -2.43764655986017E+00
Ewald energy : -1.07946819129891E+01
psp_core : 1.22546410134548E+00
local_psp : -1.65960905315659E+00
non_local_psp : 5.76162686399708E-01
internal : -9.84326457514144E+00
'-kT*entropy' : -4.44336801314974E-03
total_energy : -9.84770794315459E+00
total_energy_eV : -2.67969760982351E+02
band_energy : -7.67447313458499E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.28908524E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.28908524E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.30585555E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0985E+01 GPa]
- sigma(1 1)= -2.73294277E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.73294277E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.84195904E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.5318805 0.0000000 8.3305641 G(1)= 0.1205136 0.0000000 0.0400133
R(2)= -2.7659403 4.7907490 8.3305641 G(2)= -0.0602568 0.1043678 0.0400133
R(3)= -2.7659403 -4.7907490 8.3305641 G(3)= -0.0602568 -0.1043678 0.0400133
Unit cell volume ucvol= 6.6232611E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.01415
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 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 -9.4192252397243 -9.419E+00 2.339E-04 2.146E+01 8.190E-03 8.190E-03
ETOT 2 -9.4578851469106 -3.866E-02 6.340E-09 2.517E+00 2.057E-03 1.025E-02
ETOT 3 -9.4630076013924 -5.122E-03 7.495E-05 1.465E-02 1.277E-03 1.152E-02
ETOT 4 -9.4630291149425 -2.151E-05 9.015E-08 7.365E-05 1.035E-04 1.163E-02
ETOT 5 -9.4630291875670 -7.262E-08 7.622E-10 3.109E-06 4.683E-06 1.163E-02
ETOT 6 -9.4630291908399 -3.273E-09 4.974E-11 2.676E-08 1.158E-06 1.163E-02
ETOT 7 -9.4630291908791 -3.915E-11 5.195E-13 3.899E-10 3.325E-08 1.163E-02
ETOT 8 -9.4630291908796 -5.240E-13 3.037E-15 2.352E-11 2.973E-08 1.163E-02
At SCF step 8, forces are converged :
for the second time, max diff in force= 2.973E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.82271247E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.82271247E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.45273277E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.5318805, 0.0000000, 8.3305641, ]
- [ -2.7659403, 4.7907490, 8.3305641, ]
- [ -2.7659403, -4.7907490, 8.3305641, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 6.6232611E+02
convergence: {deltae: -5.240E-13, res2: 2.352E-11, residm: 3.037E-15, diffor: 2.973E-08, }
etotal : -9.46302919E+00
entropy : 0.00000000E+00
fermie : 1.04584504E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.82271247E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.82271247E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.45273277E-04, ]
pressure_GPa: -6.9612E+00
xred :
- [ 2.5277E-01, 2.5277E-01, 2.5277E-01, Bi]
- [ -2.5277E-01, -2.5277E-01, -2.5277E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -3.13018274E-18, 1.77807413E-18, -1.16336466E-02, ]
- [ 3.13018274E-18, -1.77807413E-18, 1.16336466E-02, ]
force_length_stats: {min: 1.16336466E-02, max: 1.16336466E-02, mean: 1.16336466E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92230902
2 2.00000 0.92230902
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.965E-16; max= 30.368E-16
reduced coordinates (array xred) for 2 atoms
0.252773471356 0.252773471356 0.252773471356
-0.252773471356 -0.252773471356 -0.252773471356
rms dE/dt= 9.6915E-02; max dE/dt= 9.6915E-02; dE/dt below (all hartree)
1 0.096914838604 0.096914838604 0.096914838604
2 -0.096914838604 -0.096914838604 -0.096914838604
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.34293774200809
2 0.00000000000000 -0.00000000000000 -3.34293774200809
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -0.01163364659741
2 0.00000000000000 -0.00000000000000 0.01163364659741
frms,max,avg= 6.7166890E-03 1.1633647E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 -0.59822611048779
2 0.00000000000000 -0.00000000000000 0.59822611048779
frms,max,avg= 3.4538601E-01 5.9822611E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = 0.10458 Average Vxc (hartree)= -0.28191
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32271 -0.11144 -0.03543 0.06908 0.07869 0.17886
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.06691 2.13950 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.97121837273068E+00
hartree : 2.67740563138599E-01
xc : -2.33662105243607E+00
Ewald energy : -1.02538701604655E+01
psp_core : 1.05068228389108E+00
local_psp : -1.77751031273316E+00
non_local_psp : 6.17370060048503E-01
internal : -9.46099024582581E+00
'-kT*entropy' : -2.03894505378984E-03
total_energy : -9.46302919087960E+00
total_energy_eV : -2.57502119791410E+02
band_energy : -6.95189727176027E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.82271247E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.82271247E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.45273277E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.9612E+00 GPa]
- sigma(1 1)= 5.36260433E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.36260433E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.01582888E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.7162765 0.0000000 8.6082496 G(1)= 0.1166260 0.0000000 0.0387225
R(2)= -2.8581383 4.9504407 8.6082496 G(2)= -0.0583130 0.1010011 0.0387225
R(3)= -2.8581383 -4.9504407 8.6082496 G(3)= -0.0583130 -0.1010011 0.0387225
Unit cell volume ucvol= 7.3079101E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.94918
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 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 -9.3913996418233 -9.391E+00 3.478E-04 2.247E+01 1.682E-03 1.682E-03
ETOT 2 -9.4349060727824 -4.351E-02 7.513E-09 2.785E+00 1.454E-04 1.537E-03
ETOT 3 -9.4409114871376 -6.005E-03 8.335E-05 2.269E-02 1.075E-04 1.645E-03
ETOT 4 -9.4409467171234 -3.523E-05 1.333E-07 1.188E-04 8.840E-06 1.653E-03
ETOT 5 -9.4409468109154 -9.379E-08 4.342E-10 6.530E-06 1.179E-06 1.652E-03
ETOT 6 -9.4409468173677 -6.452E-09 5.708E-11 4.459E-08 8.857E-08 1.652E-03
ETOT 7 -9.4409468174317 -6.397E-11 4.463E-13 2.760E-10 6.015E-08 1.652E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 6.015E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.46101462E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.46101462E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.16384756E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.7162765, 0.0000000, 8.6082496, ]
- [ -2.8581383, 4.9504407, 8.6082496, ]
- [ -2.8581383, -4.9504407, 8.6082496, ]
lattice_lengths: [ 10.33333, 10.33333, 10.33333, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 7.3079101E+02
convergence: {deltae: -6.397E-11, res2: 2.760E-10, residm: 4.463E-13, diffor: 6.015E-08, }
etotal : -9.44094682E+00
entropy : 0.00000000E+00
fermie : 7.85541038E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.46101462E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.46101462E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.16384756E-04, ]
pressure_GPa: -8.9105E+00
xred :
- [ 2.5047E-01, 2.5047E-01, 2.5047E-01, Bi]
- [ -2.5047E-01, -2.5047E-01, -2.5047E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -3.68962338E-19, 3.54742630E-20, -1.65208702E-03, ]
- [ 3.68962338E-19, -3.54742630E-20, 1.65208702E-03, ]
force_length_stats: {min: 1.65208702E-03, max: 1.65208702E-03, mean: 1.65208702E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92588032
2 2.00000 0.92588032
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.023E-14; max= 44.633E-14
reduced coordinates (array xred) for 2 atoms
0.250470277301 0.250470277301 0.250470277301
-0.250470277301 -0.250470277301 -0.250470277301
rms dE/dt= 1.4222E-02; max dE/dt= 1.4222E-02; dE/dt below (all hartree)
1 0.014221577337 0.014221577337 0.014221577337
2 -0.014221577337 -0.014221577337 -0.014221577337
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 3.42289385316042
2 0.00000000000000 0.00000000000000 -3.42289385316042
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -0.00165208701666
2 0.00000000000000 -0.00000000000000 0.00165208701666
frms,max,avg= 9.5383288E-04 1.6520870E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 -0.08495372297000
2 0.00000000000000 -0.00000000000000 0.08495372297000
frms,max,avg= 4.9048055E-02 8.4953723E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.333333333333 10.333333333333 10.333333333333 bohr
= 5.468164488763 5.468164488763 5.468164488763 angstroms
Fermi (or HOMO) energy (hartree) = 0.07855 Average Vxc (hartree)= -0.27230
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32418 -0.15356 -0.04770 0.05138 0.05471 0.15890
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.13386 2.14126 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 2.85409483223461E+00
hartree : 3.10109786749791E-01
xc : -2.28697360027026E+00
Ewald energy : -9.92476908415403E+00
psp_core : 9.52248050252063E-01
local_psp : -1.96110420852366E+00
non_local_psp : 6.15038931858473E-01
internal : -9.44135529185301E+00
'-kT*entropy' : 4.08474421335647E-04
total_energy : -9.44094681743168E+00
total_energy_eV : -2.56901227850979E+02
band_energy : -8.48525688255819E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.46101462E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.46101462E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.16384756E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.9105E+00 GPa]
- sigma(1 1)= 7.24055376E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.24055376E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.22504604E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.9006725 0.0000000 8.8859350 G(1)= 0.1129815 0.0000000 0.0375125
R(2)= -2.9503363 5.1101323 8.8859350 G(2)= -0.0564907 0.0978448 0.0375125
R(3)= -2.9503363 -5.1101323 8.8859350 G(3)= -0.0564907 -0.0978448 0.0375125
Unit cell volume ucvol= 8.0381859E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.88826
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 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 -9.3589996943822 -9.359E+00 1.117E-03 2.351E+01 2.595E-04 2.595E-04
ETOT 2 -9.4070389996333 -4.804E-02 2.660E-08 3.121E+00 2.368E-04 2.266E-05
ETOT 3 -9.4141133530752 -7.074E-03 9.283E-05 3.298E-02 2.198E-05 6.803E-07
ETOT 4 -9.4141661722695 -5.282E-05 1.957E-07 2.314E-04 3.735E-06 3.055E-06
ETOT 5 -9.4141663712848 -1.990E-07 9.922E-10 1.181E-05 7.582E-08 3.131E-06
ETOT 6 -9.4141663836292 -1.234E-08 9.304E-11 1.093E-07 8.986E-08 3.221E-06
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.986E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.82694891E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.82694891E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.01574950E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9006725, 0.0000000, 8.8859350, ]
- [ -2.9503363, 5.1101323, 8.8859350, ]
- [ -2.9503363, -5.1101323, 8.8859350, ]
lattice_lengths: [ 10.66667, 10.66667, 10.66667, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.0381859E+02
convergence: {deltae: -1.234E-08, res2: 1.093E-07, residm: 9.304E-11, diffor: 8.986E-08, }
etotal : -9.41416638E+00
entropy : 0.00000000E+00
fermie : 5.55282818E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.82694891E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.82694891E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.01574950E-04, ]
pressure_GPa: -1.0464E+01
xred :
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Bi]
- [ -2.5000E-01, -2.5000E-01, -2.5000E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -1.79112408E-22, -3.69198504E-23, 3.22073373E-06, ]
- [ 1.79112408E-22, 3.69198504E-23, -3.22073373E-06, ]
force_length_stats: {min: 3.22073373E-06, max: 3.22073373E-06, mean: 3.22073373E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.89848249
2 2.00000 0.89848249
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.589E-12; max= 93.044E-12
reduced coordinates (array xred) for 2 atoms
0.249998815237 0.249998815237 0.249998815237
-0.249998815237 -0.249998815237 -0.249998815237
rms dE/dt= 2.8619E-05; max dE/dt= 2.8619E-05; dE/dt below (all hartree)
1 -0.000028619231 -0.000028619231 -0.000028619231
2 0.000028619231 0.000028619231 0.000028619231
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 3.52665900865948
2 0.00000000000000 0.00000000000000 -3.52665900865948
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00000322073373
2 0.00000000000000 0.00000000000000 -0.00000322073373
frms,max,avg= 1.8594915E-06 3.2207337E-06 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.00016561677331
2 0.00000000000000 0.00000000000000 -0.00016561677331
frms,max,avg= 9.5618889E-05 1.6561677E-04 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.666666666667 10.666666666667 10.666666666667 bohr
= 5.644556891627 5.644556891627 5.644556891627 angstroms
Fermi (or HOMO) energy (hartree) = 0.05553 Average Vxc (hartree)= -0.26311
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32428 -0.18314 -0.05865 0.03538 0.03584 0.14088
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.11104 2.10350 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 2.75440901923332E+00
hartree : 3.54259213007853E-01
xc : -2.24247974729719E+00
Ewald energy : -9.61466794792651E+00
psp_core : 8.65735524446387E-01
local_psp : -2.14203676173236E+00
non_local_psp : 6.09046817535724E-01
internal : -9.41573388273278E+00
'-kT*entropy' : 1.56749910358381E-03
total_energy : -9.41416638362920E+00
total_energy_eV : -2.56172495186842E+02
band_energy : -9.88653276025291E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.82694891E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.82694891E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.01574950E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0464E+01 GPa]
- sigma(1 1)= 8.31716944E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.31716944E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.47568420E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.0850686 0.0000000 9.1636205 G(1)= 0.1095578 0.0000000 0.0363757
R(2)= -3.0425343 5.2698240 9.1636205 G(2)= -0.0547789 0.0948798 0.0363757
R(3)= -3.0425343 -5.2698240 9.1636205 G(3)= -0.0547789 -0.0948798 0.0363757
Unit cell volume ucvol= 8.8155605E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.83104
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 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 -9.3440589068640 -9.344E+00 2.110E-03 2.414E+01 5.432E-04 5.432E-04
ETOT 2 -9.3955872318100 -5.153E-02 1.423E-07 3.415E+00 9.017E-04 1.445E-03
ETOT 3 -9.4037162725223 -8.129E-03 1.019E-04 4.345E-02 1.997E-05 1.465E-03
ETOT 4 -9.4037893368646 -7.306E-05 2.442E-07 4.463E-04 9.976E-06 1.475E-03
ETOT 5 -9.4037898009129 -4.640E-07 2.092E-09 1.730E-05 2.513E-06 1.472E-03
ETOT 6 -9.4037898185875 -1.767E-08 1.191E-10 1.698E-07 6.451E-08 1.472E-03
ETOT 7 -9.4037898187652 -1.778E-10 1.073E-12 6.932E-09 5.949E-08 1.472E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 5.949E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.11355868E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.11355868E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.40819945E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.0850686, 0.0000000, 9.1636205, ]
- [ -3.0425343, 5.2698240, 9.1636205, ]
- [ -3.0425343, -5.2698240, 9.1636205, ]
lattice_lengths: [ 11.00000, 11.00000, 11.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.8155605E+02
convergence: {deltae: -1.778E-10, res2: 6.932E-09, residm: 1.073E-12, diffor: 5.949E-08, }
etotal : -9.40378982E+00
entropy : 0.00000000E+00
fermie : 3.46550710E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.11355868E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.11355868E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.40819945E-04, ]
pressure_GPa: -1.1411E+01
xred :
- [ 2.4922E-01, 2.4922E-01, 2.4922E-01, Bi]
- [ -2.4922E-01, -2.4922E-01, -2.4922E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 6.96899910E-20, 1.13197150E-20, 1.47239780E-03, ]
- [ -6.96899910E-20, -1.13197150E-20, -1.47239780E-03, ]
force_length_stats: {min: 1.47239780E-03, max: 1.47239780E-03, mean: 1.47239780E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.86993911
2 2.00000 0.86993911
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.273E-14; max= 10.727E-13
reduced coordinates (array xred) for 2 atoms
0.249218086752 0.249218086752 0.249218086752
-0.249218086752 -0.249218086752 -0.249218086752
rms dE/dt= 1.3492E-02; max dE/dt= 1.3492E-02; dE/dt below (all hartree)
1 -0.013492494691 -0.013492494691 -0.013492494691
2 0.013492494691 0.013492494691 0.013492494691
cartesian coordinates (angstrom) at end:
1 0.00000000000000 -0.00000000000000 3.62550942588184
2 -0.00000000000000 0.00000000000000 -3.62550942588184
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00147239780278
2 -0.00000000000000 -0.00000000000000 -0.00147239780278
frms,max,avg= 8.5008927E-04 1.4723978E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.07571373285860
2 -0.00000000000000 -0.00000000000000 -0.07571373285860
frms,max,avg= 4.3713344E-02 7.5713733E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 11.000000000000 11.000000000000 11.000000000000 bohr
= 5.820949294490 5.820949294490 5.820949294490 angstroms
Fermi (or HOMO) energy (hartree) = 0.03466 Average Vxc (hartree)= -0.25436
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.33022 -0.20264 -0.06810 0.01818 0.02005 0.12520
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.02048 1.94620 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 2.68768135456839E+00
hartree : 4.02650070507999E-01
xc : -2.20323436123016E+00
Ewald energy : -9.32318597995225E+00
psp_core : 7.89393150932443E-01
local_psp : -2.35091963801913E+00
non_local_psp : 5.91714985911599E-01
internal : -9.40590041728112E+00
'-kT*entropy' : 2.11059851586768E-03
total_energy : -9.40378981876525E+00
total_energy_eV : -2.55890134497181E+02
band_energy : -1.13348218584677E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.11355868E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.11355868E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.40819945E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1411E+01 GPa]
- sigma(1 1)= 9.16040434E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.16040434E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.59114694E+01 sigma(2 1)= 0.00000000E+00
------------------------------------------------------------
IMAGE STEEPEST DESCENT:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 3.830E-04 Hartree
Moving images of the cell...
================================================================================
IMAGE STEEPEST DESCENT - TIME STEP 6
================================================================================
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 1/ 6
--------------------------------------------------------------------------------
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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.23794
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= 3.912803 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/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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 126.750 126.749
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 6, image: 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 -10.678988102022 -1.068E+01 6.610E-04 6.557E+00 3.479E-03 3.479E-03
ETOT 2 -10.690452001834 -1.146E-02 1.291E-04 5.471E-01 5.432E-03 1.953E-03
ETOT 3 -10.691457256251 -1.005E-03 3.440E-05 4.201E-03 1.292E-03 3.245E-03
ETOT 4 -10.691462770888 -5.515E-06 3.456E-05 2.996E-05 7.633E-05 3.168E-03
ETOT 5 -10.691462794049 -2.316E-08 4.690E-06 6.477E-07 7.153E-06 3.161E-03
ETOT 6 -10.691462794523 -4.744E-10 3.703E-06 1.394E-08 3.285E-06 3.165E-03
ETOT 7 -10.691462794538 -1.485E-11 8.123E-07 1.198E-09 2.152E-07 3.165E-03
ETOT 8 -10.691462794540 -1.668E-12 7.411E-07 8.381E-12 2.574E-08 3.165E-03
ETOT 9 -10.691462794540 -1.119E-13 1.619E-07 1.966E-13 2.867E-09 3.165E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 2.867E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.07498264E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.07498264E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.09065422E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, image: 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: -1.119E-13, res2: 1.966E-13, residm: 1.619E-07, diffor: 2.867E-09, }
etotal : -1.06914628E+01
entropy : 0.00000000E+00
fermie : 5.55055814E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.07498264E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.07498264E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.09065422E-03, ]
pressure_GPa: -2.2612E+01
xred :
- [ 2.3969E-01, 2.3969E-01, 2.3969E-01, Bi]
- [ -2.3969E-01, -2.3969E-01, -2.3969E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -1.28133959E-20, 1.22503322E-19, 3.16479237E-03, ]
- [ 1.28133959E-20, -1.22503322E-19, -3.16479237E-03, ]
force_length_stats: {min: 3.16479237E-03, max: 3.16479237E-03, mean: 3.16479237E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.19728153
2 2.00000 1.19728153
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.491E-09; max= 16.189E-08
reduced coordinates (array xred) for 2 atoms
0.239685368295 0.239685368295 0.239685368295
-0.239685368295 -0.239685368295 -0.239685368295
rms dE/dt= 2.3728E-02; max dE/dt= 2.3728E-02; dE/dt below (all hartree)
1 -0.023728055127 -0.023728055127 -0.023728055127
2 0.023728055127 0.023728055127 0.023728055127
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 2.85286242113181
2 -0.00000000000000 -0.00000000000000 -2.85286242113181
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.00316479237250
2 0.00000000000000 -0.00000000000000 -0.00316479237250
frms,max,avg= 1.8271937E-03 3.1647924E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 0.16274015336920
2 0.00000000000000 -0.00000000000000 -0.16274015336920
frms,max,avg= 9.3958071E-02 1.6274015E-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
Fermi (or HOMO) energy (hartree) = 0.05551 Average Vxc (hartree)= -0.30651
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.34059 -0.18243 0.01497 0.01497 0.04120 0.11185
occupation numbers for kpt# 1
2.00000 2.00000 2.03353 2.03353 1.93259 0.00034
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.75906868635736E+00
hartree : 3.55208031516028E-01
xc : -2.60286015213031E+00
Ewald energy : -1.13681450236081E+01
psp_core : 1.44126513565306E+00
local_psp : -1.83033586831907E+00
non_local_psp : 5.53202141267918E-01
internal : -1.06925970492631E+01
'-kT*entropy' : 1.13425472343014E-03
total_energy : -1.06914627945397E+01
total_energy_eV : -2.90929498127128E+02
band_energy : -1.19847684842552E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.07498264E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.07498264E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.09065422E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.2612E+01 GPa]
- sigma(1 1)= 1.78732130E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.78732130E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.20881496E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.2552865 0.0000000 7.9140359 G(1)= 0.1268564 0.0000000 0.0421193
R(2)= -2.6276432 4.5512116 7.9140359 G(2)= -0.0634282 0.1098609 0.0421193
R(3)= -2.6276432 -4.5512116 7.9140359 G(3)= -0.0634282 -0.1098609 0.0421193
Unit cell volume ucvol= 5.6786185E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.12016
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 6, image: 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 -9.8155997054399 -9.816E+00 9.996E-04 1.655E+01 1.103E-03 1.103E-03
ETOT 2 -9.8443863464658 -2.879E-02 6.899E-07 1.709E+00 2.932E-04 8.094E-04
ETOT 3 -9.8477476741102 -3.361E-03 2.767E-05 5.973E-03 2.269E-04 1.036E-03
ETOT 4 -9.8477560724238 -8.398E-06 3.158E-08 1.374E-04 3.188E-05 1.004E-03
ETOT 5 -9.8477563053975 -2.330E-07 2.263E-09 3.144E-06 3.291E-06 1.008E-03
ETOT 6 -9.8477563116456 -6.248E-09 5.752E-11 2.324E-08 4.900E-07 1.007E-03
ETOT 7 -9.8477563116893 -4.369E-11 4.804E-13 2.481E-10 1.483E-08 1.007E-03
ETOT 8 -9.8477563116898 -4.441E-13 3.361E-15 6.536E-12 2.106E-08 1.007E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 2.106E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.25481052E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.25481052E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.30565983E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.2552865, 0.0000000, 7.9140359, ]
- [ -2.6276432, 4.5512116, 7.9140359, ]
- [ -2.6276432, -4.5512116, 7.9140359, ]
lattice_lengths: [ 9.50000, 9.50000, 9.50000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 5.6786185E+02
convergence: {deltae: -4.441E-13, res2: 6.536E-12, residm: 3.361E-15, diffor: 2.106E-08, }
etotal : -9.84775631E+00
entropy : 0.00000000E+00
fermie : 1.07302004E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -9.25481052E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -9.25481052E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.30565983E-03, ]
pressure_GPa: -1.0989E+01
xred :
- [ 2.4900E-01, 2.4900E-01, 2.4900E-01, Bi]
- [ -2.4900E-01, -2.4900E-01, -2.4900E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 1.29666045E-19, -5.77852395E-20, 1.00724404E-03, ]
- [ -1.29666045E-19, 5.77852395E-20, -1.00724404E-03, ]
force_length_stats: {min: 1.00724404E-03, max: 1.00724404E-03, mean: 1.00724404E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.97534508
2 2.00000 0.97534508
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.908E-16; max= 33.613E-16
reduced coordinates (array xred) for 2 atoms
0.248999778531 0.248999778531 0.248999778531
-0.248999778531 -0.248999778531 -0.248999778531
rms dE/dt= 7.9714E-03; max dE/dt= 7.9714E-03; dE/dt below (all hartree)
1 -0.007971365475 -0.007971365475 -0.007971365475
2 0.007971365475 0.007971365475 0.007971365475
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.12837899994375
2 0.00000000000000 -0.00000000000000 -3.12837899994375
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 0.00100724403942
2 -0.00000000000000 0.00000000000000 -0.00100724403942
frms,max,avg= 5.8153262E-04 1.0072440E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 0.05179456664479
2 -0.00000000000000 0.00000000000000 -0.05179456664479
frms,max,avg= 2.9903607E-02 5.1794567E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.500000000000 9.500000000000 9.500000000000 bohr
= 5.027183481605 5.027183481605 5.027183481605 angstroms
Fermi (or HOMO) energy (hartree) = 0.10730 Average Vxc (hartree)= -0.29608
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32325 -0.07408 -0.01304 0.10504 0.11398 0.21169
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 1.03686 0.35762 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.00389049561057E+00
hartree : 2.42769457477716E-01
xc : -2.43758060482370E+00
Ewald energy : -1.07951733827523E+01
psp_core : 1.22546410134548E+00
local_psp : -1.65879367943532E+00
non_local_psp : 5.76132713056832E-01
internal : -9.84329089952075E+00
'-kT*entropy' : -4.46541216902609E-03
total_energy : -9.84775631168977E+00
total_energy_eV : -2.67971077157128E+02
band_energy : -7.67251225450257E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.25481052E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.25481052E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.30565983E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0989E+01 GPa]
- sigma(1 1)= -2.72285880E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.72285880E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.84138321E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.5318805 0.0000000 8.3305641 G(1)= 0.1205136 0.0000000 0.0400133
R(2)= -2.7659403 4.7907490 8.3305641 G(2)= -0.0602568 0.1043678 0.0400133
R(3)= -2.7659403 -4.7907490 8.3305641 G(3)= -0.0602568 -0.1043678 0.0400133
Unit cell volume ucvol= 6.6232611E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.01415
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 6, image: 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 -9.4198514127456 -9.420E+00 2.792E-04 2.138E+01 4.804E-03 4.804E-03
ETOT 2 -9.4583356112198 -3.848E-02 4.639E-09 2.510E+00 2.078E-03 6.882E-03
ETOT 3 -9.4634433717046 -5.108E-03 7.470E-05 1.457E-02 9.408E-04 7.823E-03
ETOT 4 -9.4634647691454 -2.140E-05 8.483E-08 7.685E-05 7.881E-05 7.902E-03
ETOT 5 -9.4634648469613 -7.782E-08 8.085E-10 3.002E-06 4.190E-06 7.906E-03
ETOT 6 -9.4634648500810 -3.120E-09 4.647E-11 2.418E-08 9.622E-07 7.907E-03
ETOT 7 -9.4634648501164 -3.534E-11 4.051E-13 4.103E-10 6.084E-08 7.907E-03
ETOT 8 -9.4634648501169 -5.116E-13 4.787E-15 3.262E-11 3.447E-08 7.907E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 3.447E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84209352E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84209352E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.44169730E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.5318805, 0.0000000, 8.3305641, ]
- [ -2.7659403, 4.7907490, 8.3305641, ]
- [ -2.7659403, -4.7907490, 8.3305641, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 6.6232611E+02
convergence: {deltae: -5.116E-13, res2: 3.262E-11, residm: 4.787E-15, diffor: 3.447E-08, }
etotal : -9.46346485E+00
entropy : 0.00000000E+00
fermie : 1.04552325E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.84209352E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.84209352E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.44169730E-04, ]
pressure_GPa: -6.9884E+00
xred :
- [ 2.4812E-01, 2.4812E-01, 2.4812E-01, Bi]
- [ -2.4812E-01, -2.4812E-01, -2.4812E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 3.94706247E-21, 6.12660123E-20, 7.90703252E-03, ]
- [ -3.94706247E-21, -6.12660123E-20, -7.90703252E-03, ]
force_length_stats: {min: 7.90703252E-03, max: 7.90703252E-03, mean: 7.90703252E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92208989
2 2.00000 0.92208989
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.093E-16; max= 47.870E-16
reduced coordinates (array xred) for 2 atoms
0.248118465817 0.248118465817 0.248118465817
-0.248118465817 -0.248118465817 -0.248118465817
rms dE/dt= 6.5870E-02; max dE/dt= 6.5870E-02; dE/dt below (all hartree)
1 -0.065870041208 -0.065870041208 -0.065870041208
2 0.065870041208 0.065870041208 0.065870041208
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.28137513568672
2 0.00000000000000 -0.00000000000000 -3.28137513568672
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00790703252264
2 -0.00000000000000 -0.00000000000000 -0.00790703252264
frms,max,avg= 4.5651274E-03 7.9070325E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.40659592604225
2 -0.00000000000000 -0.00000000000000 -0.40659592604225
frms,max,avg= 2.3474827E-01 4.0659593E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = 0.10455 Average Vxc (hartree)= -0.28191
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32266 -0.11135 -0.03535 0.06997 0.07783 0.17886
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.07440 2.13617 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.97078366433786E+00
hartree : 2.67460001243627E-01
xc : -2.33657347220105E+00
Ewald energy : -1.02548282574412E+01
psp_core : 1.05068228389108E+00
local_psp : -1.77622062365876E+00
non_local_psp : 6.17252729672853E-01
internal : -9.46144367415559E+00
'-kT*entropy' : -2.02117596128645E-03
total_energy : -9.46346485011687E+00
total_energy_eV : -2.57513974682148E+02
band_energy : -6.94950636197264E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84209352E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84209352E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.44169730E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.9884E+00 GPa]
- sigma(1 1)= 5.41962535E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.41962535E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.01258213E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.7162765 0.0000000 8.6082496 G(1)= 0.1166260 0.0000000 0.0387225
R(2)= -2.8581383 4.9504407 8.6082496 G(2)= -0.0583130 0.1010011 0.0387225
R(3)= -2.8581383 -4.9504407 8.6082496 G(3)= -0.0583130 -0.1010011 0.0387225
Unit cell volume ucvol= 7.3079101E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.94918
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 6, image: 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 -9.3914366725232 -9.391E+00 3.541E-04 2.246E+01 1.038E-04 1.038E-04
ETOT 2 -9.4349233886335 -4.349E-02 7.511E-09 2.785E+00 5.825E-04 4.787E-04
ETOT 3 -9.4409289469595 -6.006E-03 8.337E-05 2.269E-02 1.028E-04 5.814E-04
ETOT 4 -9.4409641752004 -3.523E-05 1.331E-07 1.198E-04 1.344E-05 5.949E-04
ETOT 5 -9.4409642707748 -9.557E-08 4.498E-10 6.497E-06 1.539E-07 5.950E-04
ETOT 6 -9.4409642771720 -6.397E-09 5.671E-11 4.396E-08 2.715E-07 5.953E-04
ETOT 7 -9.4409642772347 -6.265E-11 4.285E-13 4.053E-10 1.468E-08 5.953E-04
ETOT 8 -9.4409642772351 -4.405E-13 2.326E-15 2.847E-11 1.654E-08 5.953E-04
At SCF step 8, forces are converged :
for the second time, max diff in force= 1.654E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.46170424E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.46170424E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.16404754E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.7162765, 0.0000000, 8.6082496, ]
- [ -2.8581383, 4.9504407, 8.6082496, ]
- [ -2.8581383, -4.9504407, 8.6082496, ]
lattice_lengths: [ 10.33333, 10.33333, 10.33333, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 7.3079101E+02
convergence: {deltae: -4.405E-13, res2: 2.847E-11, residm: 2.326E-15, diffor: 1.654E-08, }
etotal : -9.44096428E+00
entropy : 0.00000000E+00
fermie : 7.85505947E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.46170424E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.46170424E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.16404754E-04, ]
pressure_GPa: -8.9121E+00
xred :
- [ 2.4983E-01, 2.4983E-01, 2.4983E-01, Bi]
- [ -2.4983E-01, -2.4983E-01, -2.4983E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -3.28820574E-20, -1.92466503E-20, 5.95324586E-04, ]
- [ 3.28820574E-20, 1.92466503E-20, -5.95324586E-04, ]
force_length_stats: {min: 5.95324586E-04, max: 5.95324586E-04, mean: 5.95324586E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92588093
2 2.00000 0.92588093
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.303E-16; max= 23.261E-16
reduced coordinates (array xred) for 2 atoms
0.249830547158 0.249830547158 0.249830547158
-0.249830547158 -0.249830547158 -0.249830547158
rms dE/dt= 5.1247E-03; max dE/dt= 5.1247E-03; dE/dt below (all hartree)
1 -0.005124702606 -0.005124702606 -0.005124702606
2 0.005124702606 0.005124702606 0.005124702606
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 3.41415138520215
2 0.00000000000000 0.00000000000000 -3.41415138520215
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00059532458596
2 0.00000000000000 0.00000000000000 -0.00059532458596
frms,max,avg= 3.4371081E-04 5.9532459E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.03061281847926
2 0.00000000000000 0.00000000000000 -0.03061281847926
frms,max,avg= 1.7674319E-02 3.0612818E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.333333333333 10.333333333333 10.333333333333 bohr
= 5.468164488763 5.468164488763 5.468164488763 angstroms
Fermi (or HOMO) energy (hartree) = 0.07855 Average Vxc (hartree)= -0.27230
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32418 -0.15355 -0.04769 0.05148 0.05461 0.15890
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.13443 2.14143 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 2.85406737550152E+00
hartree : 3.10091733467295E-01
xc : -2.28696992008643E+00
Ewald energy : -9.92481210767347E+00
psp_core : 9.52248050252063E-01
local_psp : -1.96103233560630E+00
non_local_psp : 6.15030158939311E-01
internal : -9.44137704520601E+00
'-kT*entropy' : 4.12767970888237E-04
total_energy : -9.44096427723512E+00
total_energy_eV : -2.56901702956392E+02
band_energy : -8.48522333515785E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.46170424E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.46170424E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.16404754E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.9121E+00 GPa]
- sigma(1 1)= 7.24258272E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.24258272E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.22510488E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.9006725 0.0000000 8.8859350 G(1)= 0.1129815 0.0000000 0.0375125
R(2)= -2.9503363 5.1101323 8.8859350 G(2)= -0.0564907 0.0978448 0.0375125
R(3)= -2.9503363 -5.1101323 8.8859350 G(3)= -0.0564907 -0.0978448 0.0375125
Unit cell volume ucvol= 8.0381859E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.88826
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 6, image: 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 -9.3589996400302 -9.359E+00 1.117E-03 2.351E+01 2.622E-04 2.622E-04
ETOT 2 -9.4070390012796 -4.804E-02 2.660E-08 3.121E+00 2.364E-04 2.583E-05
ETOT 3 -9.4141133531686 -7.074E-03 9.283E-05 3.298E-02 2.187E-05 3.969E-06
ETOT 4 -9.4141661723754 -5.282E-05 1.957E-07 2.314E-04 3.719E-06 2.501E-07
ETOT 5 -9.4141663713866 -1.990E-07 9.922E-10 1.181E-05 8.652E-08 1.635E-07
ETOT 6 -9.4141663837312 -1.234E-08 9.305E-11 1.093E-07 9.007E-08 7.347E-08
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.007E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.82694892E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.82694892E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.01574951E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9006725, 0.0000000, 8.8859350, ]
- [ -2.9503363, 5.1101323, 8.8859350, ]
- [ -2.9503363, -5.1101323, 8.8859350, ]
lattice_lengths: [ 10.66667, 10.66667, 10.66667, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.0381859E+02
convergence: {deltae: -1.234E-08, res2: 1.093E-07, residm: 9.305E-11, diffor: 9.007E-08, }
etotal : -9.41416638E+00
entropy : 0.00000000E+00
fermie : 5.55282817E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.82694892E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.82694892E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.01574951E-04, ]
pressure_GPa: -1.0464E+01
xred :
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Bi]
- [ -2.5000E-01, -2.5000E-01, -2.5000E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 6.18334227E-24, 1.15865200E-23, -7.34747822E-08, ]
- [ -6.18334227E-24, -1.15865200E-23, 7.34747822E-08, ]
force_length_stats: {min: 7.34747822E-08, max: 7.34747822E-08, mean: 7.34747822E-08, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.89848229
2 2.00000 0.89848229
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.589E-12; max= 93.045E-12
reduced coordinates (array xred) for 2 atoms
0.250000023414 0.250000023414 0.250000023414
-0.250000023414 -0.250000023414 -0.250000023414
rms dE/dt= 6.5289E-07; max dE/dt= 6.5289E-07; dE/dt below (all hartree)
1 0.000000652892 0.000000652892 0.000000652892
2 -0.000000652892 -0.000000652892 -0.000000652892
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 3.52667605204832
2 0.00000000000000 0.00000000000000 -3.52667605204832
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 -0.00000007347478
2 -0.00000000000000 -0.00000000000000 0.00000007347478
frms,max,avg= 4.2420685E-08 7.3474782E-08 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.00000377822489
2 -0.00000000000000 -0.00000000000000 0.00000377822489
frms,max,avg= 2.1813592E-06 3.7782249E-06 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.666666666667 10.666666666667 10.666666666667 bohr
= 5.644556891627 5.644556891627 5.644556891627 angstroms
Fermi (or HOMO) energy (hartree) = 0.05553 Average Vxc (hartree)= -0.26311
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32428 -0.18314 -0.05865 0.03538 0.03584 0.14088
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.11104 2.10350 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 2.75440901937665E+00
hartree : 3.54259213012063E-01
xc : -2.24247974734539E+00
Ewald energy : -9.61466794823040E+00
psp_core : 8.65735524446387E-01
local_psp : -2.14203676135269E+00
non_local_psp : 6.09046817215666E-01
internal : -9.41573388287772E+00
'-kT*entropy' : 1.56749914652208E-03
total_energy : -9.41416638373120E+00
total_energy_eV : -2.56172495189618E+02
band_energy : -9.88653277016264E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.82694892E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.82694892E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.01574951E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0464E+01 GPa]
- sigma(1 1)= 8.31716946E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.31716946E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.47568420E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.0850686 0.0000000 9.1636205 G(1)= 0.1095578 0.0000000 0.0363757
R(2)= -3.0425343 5.2698240 9.1636205 G(2)= -0.0547789 0.0948798 0.0363757
R(3)= -3.0425343 -5.2698240 9.1636205 G(3)= -0.0547789 -0.0948798 0.0363757
Unit cell volume ucvol= 8.8155605E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.83104
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 6, image: 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 -9.3440812844742 -9.344E+00 2.149E-03 2.413E+01 4.686E-04 4.686E-04
ETOT 2 -9.3956206229224 -5.154E-02 1.218E-07 3.413E+00 8.758E-04 4.072E-04
ETOT 3 -9.4037447379240 -8.124E-03 1.019E-04 4.346E-02 4.628E-05 4.535E-04
ETOT 4 -9.4038178490552 -7.311E-05 2.429E-07 4.421E-04 9.591E-06 4.631E-04
ETOT 5 -9.4038183050274 -4.560E-07 2.022E-09 1.714E-05 7.568E-08 4.630E-04
ETOT 6 -9.4038183225450 -1.752E-08 1.070E-10 1.469E-07 3.348E-07 4.634E-04
ETOT 7 -9.4038183226944 -1.493E-10 1.488E-12 3.261E-09 1.019E-07 4.635E-04
ETOT 8 -9.4038183226980 -3.615E-12 1.835E-13 4.548E-10 7.072E-08 4.636E-04
ETOT 9 -9.4038183226986 -6.217E-13 1.198E-14 2.563E-11 4.334E-08 4.636E-04
At SCF step 9, forces are converged :
for the second time, max diff in force= 4.334E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.11460508E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.11460508E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.40936711E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.0850686, 0.0000000, 9.1636205, ]
- [ -3.0425343, 5.2698240, 9.1636205, ]
- [ -3.0425343, -5.2698240, 9.1636205, ]
lattice_lengths: [ 11.00000, 11.00000, 11.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.8155605E+02
convergence: {deltae: -6.217E-13, res2: 2.563E-11, residm: 1.198E-14, diffor: 4.334E-08, }
etotal : -9.40381832E+00
entropy : 0.00000000E+00
fermie : 3.46388867E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.11460508E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.11460508E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.40936711E-04, ]
pressure_GPa: -1.1414E+01
xred :
- [ 2.4975E-01, 2.4975E-01, 2.4975E-01, Bi]
- [ -2.4975E-01, -2.4975E-01, -2.4975E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -4.93189150E-20, 9.73847664E-20, 4.63594972E-04, ]
- [ 4.93189150E-20, -9.73847664E-20, -4.63594972E-04, ]
force_length_stats: {min: 4.63594972E-04, max: 4.63594972E-04, mean: 4.63594972E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.86993878
2 2.00000 0.86993878
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.777E-16; max= 11.982E-15
reduced coordinates (array xred) for 2 atoms
0.249753682118 0.249753682118 0.249753682118
-0.249753682118 -0.249753682118 -0.249753682118
rms dE/dt= 4.2482E-03; max dE/dt= 4.2482E-03; dE/dt below (all hartree)
1 -0.004248208392 -0.004248208392 -0.004248208392
2 0.004248208392 0.004248208392 0.004248208392
cartesian coordinates (angstrom) at end:
1 0.00000000000000 -0.00000000000000 3.63330101947393
2 -0.00000000000000 0.00000000000000 -3.63330101947393
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.00046359497220
2 0.00000000000000 -0.00000000000000 -0.00046359497220
frms,max,avg= 2.6765668E-04 4.6359497E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 0.02383900995612
2 0.00000000000000 -0.00000000000000 -0.02383900995612
frms,max,avg= 1.3763459E-02 2.3839010E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 11.000000000000 11.000000000000 11.000000000000 bohr
= 5.820949294490 5.820949294490 5.820949294490 angstroms
Fermi (or HOMO) energy (hartree) = 0.03464 Average Vxc (hartree)= -0.25436
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.33021 -0.20264 -0.06810 0.01880 0.01943 0.12520
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 1.99757 1.97224 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 2.68760072700301E+00
hartree : 4.02569044743793E-01
xc : -2.20321533706390E+00
Ewald energy : -9.32330163185680E+00
psp_core : 7.89393150932443E-01
local_psp : -2.35066823160941E+00
non_local_psp : 5.91692546642189E-01
internal : -9.40592973120867E+00
'-kT*entropy' : 2.11140851007632E-03
total_energy : -9.40381832269860E+00
total_energy_eV : -2.55890910128653E+02
band_energy : -1.13347141550616E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.11460508E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.11460508E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.40936711E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1414E+01 GPa]
- sigma(1 1)= 9.16348297E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.16348297E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.59149048E+01 sigma(2 1)= 0.00000000E+00
------------------------------------------------------------
IMAGE STEEPEST DESCENT:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.439E-04 Hartree
Moving images of the cell...
================================================================================
IMAGE STEEPEST DESCENT - TIME STEP 7
================================================================================
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 1/ 6
--------------------------------------------------------------------------------
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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.23794
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= 3.912803 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/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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 126.750 126.749
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 7, image: 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 -10.679133148227 -1.068E+01 7.557E-04 6.579E+00 3.241E-03 3.241E-03
ETOT 2 -10.690623294739 -1.149E-02 1.775E-04 5.499E-01 4.606E-03 1.364E-03
ETOT 3 -10.691632539397 -1.009E-03 6.173E-05 4.255E-03 1.086E-03 2.451E-03
ETOT 4 -10.691638355792 -5.816E-06 4.758E-05 3.030E-05 3.533E-05 2.415E-03
ETOT 5 -10.691638381455 -2.566E-08 2.746E-06 7.311E-07 1.593E-05 2.399E-03
ETOT 6 -10.691638381995 -5.402E-10 2.107E-06 1.581E-08 3.263E-06 2.403E-03
ETOT 7 -10.691638382012 -1.652E-11 1.071E-07 1.346E-09 3.316E-07 2.403E-03
ETOT 8 -10.691638382013 -1.609E-12 8.233E-08 1.089E-11 9.017E-09 2.403E-03
ETOT 9 -10.691638382013 -2.842E-14 4.364E-09 2.100E-13 4.357E-09 2.403E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 4.357E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.15554059E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.15554059E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.10111800E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 7, image: 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: -2.842E-14, res2: 2.100E-13, residm: 4.364E-09, diffor: 4.357E-09, }
etotal : -1.06916384E+01
entropy : 0.00000000E+00
fermie : 5.48157585E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.15554059E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.15554059E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.10111800E-03, ]
pressure_GPa: -2.2872E+01
xred :
- [ 2.4109E-01, 2.4109E-01, 2.4109E-01, Bi]
- [ -2.4109E-01, -2.4109E-01, -2.4109E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 4.44118015E-19, 1.57825363E-19, 2.40305211E-03, ]
- [ -4.44118015E-19, -1.57825363E-19, -2.40305211E-03, ]
force_length_stats: {min: 2.40305211E-03, max: 2.40305211E-03, mean: 2.40305211E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.14184436
2 2.00000 1.14184436
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.380E-11; max= 43.641E-10
reduced coordinates (array xred) for 2 atoms
0.241092410255 0.241092410255 0.241092410255
-0.241092410255 -0.241092410255 -0.241092410255
rms dE/dt= 1.8017E-02; max dE/dt= 1.8017E-02; dE/dt below (all hartree)
1 -0.018016901656 -0.018016901656 -0.018016901656
2 0.018016901656 0.018016901656 0.018016901656
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 2.86960978106630
2 0.00000000000000 -0.00000000000000 -2.86960978106630
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00240305210992
2 -0.00000000000000 -0.00000000000000 -0.00240305210992
frms,max,avg= 1.3874028E-03 2.4030521E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.12356989745060
2 -0.00000000000000 -0.00000000000000 -0.12356989745060
frms,max,avg= 7.1343114E-02 1.2356990E-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
Fermi (or HOMO) energy (hartree) = 0.05482 Average Vxc (hartree)= -0.30658
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.33940 -0.18379 0.01582 0.01582 0.04087 0.11154
occupation numbers for kpt# 1
2.00000 2.00000 2.04216 2.04216 1.91536 0.00032
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 7, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.75623057955965E+00
hartree : 3.50379480419751E-01
xc : -2.60170922007267E+00
Ewald energy : -1.13749578431926E+01
psp_core : 1.44126513565306E+00
local_psp : -1.81614080919374E+00
non_local_psp : 5.52049020478497E-01
internal : -1.06928836563480E+01
'-kT*entropy' : 1.24527433454975E-03
total_energy : -1.06916383820135E+01
total_energy_eV : -2.90934276105278E+02
band_energy : -1.19641568619294E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.15554059E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.15554059E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.10111800E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.2872E+01 GPa]
- sigma(1 1)= 1.81102226E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.81102226E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.23960047E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.2552865 0.0000000 7.9140359 G(1)= 0.1268564 0.0000000 0.0421193
R(2)= -2.6276432 4.5512116 7.9140359 G(2)= -0.0634282 0.1098609 0.0421193
R(3)= -2.6276432 -4.5512116 7.9140359 G(3)= -0.0634282 -0.1098609 0.0421193
Unit cell volume ucvol= 5.6786185E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.12016
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 7, image: 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 -9.8156177289651 -9.816E+00 1.007E-03 1.655E+01 7.557E-04 7.557E-04
ETOT 2 -9.8444013381244 -2.878E-02 6.863E-07 1.709E+00 2.822E-04 4.736E-04
ETOT 3 -9.8477637092544 -3.362E-03 2.767E-05 5.959E-03 1.253E-04 5.988E-04
ETOT 4 -9.8477720547568 -8.346E-06 3.309E-08 1.383E-04 1.984E-05 5.790E-04
ETOT 5 -9.8477722892965 -2.345E-07 2.315E-09 3.392E-06 1.273E-06 5.803E-04
ETOT 6 -9.8477722961069 -6.810E-09 6.371E-11 2.687E-08 3.990E-07 5.799E-04
ETOT 7 -9.8477722961597 -5.277E-11 6.759E-13 2.965E-10 3.802E-08 5.798E-04
ETOT 8 -9.8477722961602 -5.933E-13 4.094E-15 7.594E-12 2.195E-08 5.798E-04
At SCF step 8, forces are converged :
for the second time, max diff in force= 2.195E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.24360013E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.24360013E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.30559370E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 7, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.2552865, 0.0000000, 7.9140359, ]
- [ -2.6276432, 4.5512116, 7.9140359, ]
- [ -2.6276432, -4.5512116, 7.9140359, ]
lattice_lengths: [ 9.50000, 9.50000, 9.50000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 5.6786185E+02
convergence: {deltae: -5.933E-13, res2: 7.594E-12, residm: 4.094E-15, diffor: 2.195E-08, }
etotal : -9.84777230E+00
entropy : 0.00000000E+00
fermie : 1.07291586E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -9.24360013E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -9.24360013E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.30559370E-03, ]
pressure_GPa: -1.0991E+01
xred :
- [ 2.4942E-01, 2.4942E-01, 2.4942E-01, Bi]
- [ -2.4942E-01, -2.4942E-01, -2.4942E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -1.45128011E-19, 1.20516262E-20, 5.79801108E-04, ]
- [ 1.45128011E-19, -1.20516262E-20, -5.79801108E-04, ]
force_length_stats: {min: 5.79801108E-04, max: 5.79801108E-04, mean: 5.79801108E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.97529694
2 2.00000 0.97529694
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.590E-16; max= 40.938E-16
reduced coordinates (array xred) for 2 atoms
0.249424022265 0.249424022265 0.249424022265
-0.249424022265 -0.249424022265 -0.249424022265
rms dE/dt= 4.5886E-03; max dE/dt= 4.5886E-03; dE/dt below (all hartree)
1 -0.004588566778 -0.004588566778 -0.004588566778
2 0.004588566778 0.004588566778 0.004588566778
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.13370910583521
2 0.00000000000000 -0.00000000000000 -3.13370910583521
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.00057980110821
2 0.00000000000000 -0.00000000000000 -0.00057980110821
frms,max,avg= 3.3474833E-04 5.7980111E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 0.02981456922546
2 0.00000000000000 -0.00000000000000 -0.02981456922546
frms,max,avg= 1.7213450E-02 2.9814569E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.500000000000 9.500000000000 9.500000000000 bohr
= 5.027183481605 5.027183481605 5.027183481605 angstroms
Fermi (or HOMO) energy (hartree) = 0.10729 Average Vxc (hartree)= -0.29608
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32325 -0.07408 -0.01304 0.10516 0.11387 0.21169
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 1.02590 0.36365 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 7, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.00385904962238E+00
hartree : 2.42673754845433E-01
xc : -2.43755883863271E+00
Ewald energy : -1.07953359720377E+01
psp_core : 1.22546410134548E+00
local_psp : -1.65852463649917E+00
non_local_psp : 5.76122963149677E-01
internal : -9.84329957820659E+00
'-kT*entropy' : -4.47271795365657E-03
total_energy : -9.84777229616025E+00
total_energy_eV : -2.67971512116690E+02
band_energy : -7.67186175570001E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.24360013E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.24360013E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.30559370E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0991E+01 GPa]
- sigma(1 1)= -2.71956059E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.71956059E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.84118863E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.5318805 0.0000000 8.3305641 G(1)= 0.1205136 0.0000000 0.0400133
R(2)= -2.7659403 4.7907490 8.3305641 G(2)= -0.0602568 0.1043678 0.0400133
R(3)= -2.7659403 -4.7907490 8.3305641 G(3)= -0.0602568 -0.1043678 0.0400133
Unit cell volume ucvol= 6.6232611E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.01415
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 7, image: 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 -9.4200549743084 -9.420E+00 2.481E-04 2.136E+01 4.028E-03 4.028E-03
ETOT 2 -9.4585494146539 -3.849E-02 4.627E-09 2.501E+00 7.409E-04 4.769E-03
ETOT 3 -9.4636426100060 -5.093E-03 7.437E-05 1.453E-02 5.772E-04 5.347E-03
ETOT 4 -9.4636639708297 -2.136E-05 8.205E-08 7.244E-05 4.491E-05 5.391E-03
ETOT 5 -9.4636640410213 -7.019E-08 6.969E-10 3.082E-06 1.675E-06 5.393E-03
ETOT 6 -9.4636640441999 -3.179E-09 4.668E-11 2.574E-08 4.544E-07 5.394E-03
ETOT 7 -9.4636640442377 -3.781E-11 4.911E-13 1.444E-10 2.599E-09 5.394E-03
ETOT 8 -9.4636640442378 -1.421E-13 1.167E-15 3.005E-12 6.591E-09 5.394E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 6.591E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.85096360E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.85096360E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.43657661E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 7, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.5318805, 0.0000000, 8.3305641, ]
- [ -2.7659403, 4.7907490, 8.3305641, ]
- [ -2.7659403, -4.7907490, 8.3305641, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 6.6232611E+02
convergence: {deltae: -1.421E-13, res2: 3.005E-12, residm: 1.167E-15, diffor: 6.591E-09, }
etotal : -9.46366404E+00
entropy : 0.00000000E+00
fermie : 1.04537848E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.85096360E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.85096360E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.43657661E-04, ]
pressure_GPa: -7.0007E+00
xred :
- [ 2.5128E-01, 2.5128E-01, 2.5128E-01, Bi]
- [ -2.5128E-01, -2.5128E-01, -2.5128E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -1.14862611E-19, -6.26446742E-19, -5.39354500E-03, ]
- [ 1.14862611E-19, 6.26446742E-19, 5.39354500E-03, ]
force_length_stats: {min: 5.39354500E-03, max: 5.39354500E-03, mean: 5.39354500E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93468850
2 2.00000 0.93468850
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.917E-17; max= 11.667E-16
reduced coordinates (array xred) for 2 atoms
0.251282330207 0.251282330207 0.251282330207
-0.251282330207 -0.251282330207 -0.251282330207
rms dE/dt= 4.4931E-02; max dE/dt= 4.4931E-02; dE/dt below (all hartree)
1 0.044931272281 0.044931272281 0.044931272281
2 -0.044931272281 -0.044931272281 -0.044931272281
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.32321734967233
2 0.00000000000000 -0.00000000000000 -3.32321734967233
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00539354499700
2 0.00000000000000 0.00000000000000 0.00539354499700
frms,max,avg= 3.1139647E-03 5.3935450E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.27734721166595
2 0.00000000000000 0.00000000000000 0.27734721166595
frms,max,avg= 1.6012649E-01 2.7734721E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = 0.10454 Average Vxc (hartree)= -0.28191
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32264 -0.11131 -0.03531 0.07045 0.07736 0.17886
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.07855 2.13385 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 7, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.97058573721236E+00
hartree : 2.67332398661725E-01
xc : -2.33655192242912E+00
Ewald energy : -1.02552659938741E+01
psp_core : 1.05068228389108E+00
local_psp : -1.77563289540183E+00
non_local_psp : 6.17199514878153E-01
internal : -9.46165087706170E+00
'-kT*entropy' : -2.01316717613448E-03
total_energy : -9.46366404423784E+00
total_energy_eV : -2.57519395029836E+02
band_energy : -6.94840926600278E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.85096360E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.85096360E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.43657661E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.0007E+00 GPa]
- sigma(1 1)= 5.44572200E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.44572200E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.01107557E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.7162765 0.0000000 8.6082496 G(1)= 0.1166260 0.0000000 0.0387225
R(2)= -2.8581383 4.9504407 8.6082496 G(2)= -0.0583130 0.1010011 0.0387225
R(3)= -2.8581383 -4.9504407 8.6082496 G(3)= -0.0583130 -0.1010011 0.0387225
Unit cell volume ucvol= 7.3079101E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.94918
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 7, image: 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 -9.3914351468672 -9.391E+00 3.519E-04 2.246E+01 6.727E-04 6.727E-04
ETOT 2 -9.4349262992721 -4.349E-02 7.511E-09 2.785E+00 4.249E-04 2.477E-04
ETOT 3 -9.4409312108995 -6.005E-03 8.336E-05 2.269E-02 2.685E-05 2.209E-04
ETOT 4 -9.4409664426636 -3.523E-05 1.331E-07 1.194E-04 5.436E-06 2.154E-04
ETOT 5 -9.4409665375969 -9.493E-08 4.423E-10 6.513E-06 6.204E-07 2.148E-04
ETOT 6 -9.4409665440193 -6.422E-09 5.680E-11 4.397E-08 2.026E-07 2.146E-04
ETOT 7 -9.4409665440822 -6.292E-11 4.336E-13 3.106E-10 2.771E-08 2.146E-04
ETOT 8 -9.4409665440824 -2.593E-13 1.828E-15 1.398E-11 1.505E-08 2.146E-04
At SCF step 8, forces are converged :
for the second time, max diff in force= 1.505E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.46179298E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.46179298E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.16407257E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 7, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.7162765, 0.0000000, 8.6082496, ]
- [ -2.8581383, 4.9504407, 8.6082496, ]
- [ -2.8581383, -4.9504407, 8.6082496, ]
lattice_lengths: [ 10.33333, 10.33333, 10.33333, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 7.3079101E+02
convergence: {deltae: -2.593E-13, res2: 1.398E-11, residm: 1.828E-15, diffor: 1.505E-08, }
etotal : -9.44096654E+00
entropy : 0.00000000E+00
fermie : 7.85501541E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.46179298E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.46179298E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.16407257E-04, ]
pressure_GPa: -8.9123E+00
xred :
- [ 2.5006E-01, 2.5006E-01, 2.5006E-01, Bi]
- [ -2.5006E-01, -2.5006E-01, -2.5006E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -3.22237673E-22, 7.80375846E-21, -2.14574973E-04, ]
- [ 3.22237673E-22, -7.80375846E-21, 2.14574973E-04, ]
force_length_stats: {min: 2.14574973E-04, max: 2.14574973E-04, mean: 2.14574973E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92588104
2 2.00000 0.92588104
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 71.396E-17; max= 18.278E-16
reduced coordinates (array xred) for 2 atoms
0.250061071990 0.250061071990 0.250061071990
-0.250061071990 -0.250061071990 -0.250061071990
rms dE/dt= 1.8471E-03; max dE/dt= 1.8471E-03; dE/dt below (all hartree)
1 0.001847114914 0.001847114914 0.001847114914
2 -0.001847114914 -0.001847114914 -0.001847114914
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 3.41730170722820
2 0.00000000000000 0.00000000000000 -3.41730170722820
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -0.00021457497259
2 0.00000000000000 -0.00000000000000 0.00021457497259
frms,max,avg= 1.2388492E-04 2.1457497E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 -0.01103388779994
2 0.00000000000000 -0.00000000000000 0.01103388779994
frms,max,avg= 6.3704181E-03 1.1033888E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.333333333333 10.333333333333 10.333333333333 bohr
= 5.468164488763 5.468164488763 5.468164488763 angstroms
Fermi (or HOMO) energy (hartree) = 0.07855 Average Vxc (hartree)= -0.27230
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32418 -0.15355 -0.04769 0.05149 0.05460 0.15890
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.13451 2.14145 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 7, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 2.85406379177004E+00
hartree : 3.10089389340521E-01
xc : -2.28696944028009E+00
Ewald energy : -9.92481769334999E+00
psp_core : 9.52248050252063E-01
local_psp : -1.96102302363687E+00
non_local_psp : 6.15029054983500E-01
internal : -9.44137987092083E+00
'-kT*entropy' : 4.13326838388920E-04
total_energy : -9.44096654408244E+00
total_energy_eV : -2.56901764640445E+02
band_energy : -8.48521762834864E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.46179298E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.46179298E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.16407257E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.9123E+00 GPa]
- sigma(1 1)= 7.24284378E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.24284378E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.22511224E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.9006725 0.0000000 8.8859350 G(1)= 0.1129815 0.0000000 0.0375125
R(2)= -2.9503363 5.1101323 8.8859350 G(2)= -0.0564907 0.0978448 0.0375125
R(3)= -2.9503363 -5.1101323 8.8859350 G(3)= -0.0564907 -0.0978448 0.0375125
Unit cell volume ucvol= 8.0381859E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.88826
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 7, image: 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 -9.3589996412738 -9.359E+00 1.117E-03 2.351E+01 2.622E-04 2.622E-04
ETOT 2 -9.4070390012445 -4.804E-02 2.660E-08 3.121E+00 2.364E-04 2.576E-05
ETOT 3 -9.4141133531688 -7.074E-03 9.283E-05 3.298E-02 2.187E-05 3.894E-06
ETOT 4 -9.4141661723753 -5.282E-05 1.957E-07 2.314E-04 3.719E-06 1.747E-07
ETOT 5 -9.4141663713866 -1.990E-07 9.922E-10 1.181E-05 8.627E-08 8.839E-08
ETOT 6 -9.4141663837312 -1.234E-08 9.305E-11 1.093E-07 9.007E-08 1.676E-09
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.007E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.82694892E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.82694892E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.01574951E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 7, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9006725, 0.0000000, 8.8859350, ]
- [ -2.9503363, 5.1101323, 8.8859350, ]
- [ -2.9503363, -5.1101323, 8.8859350, ]
lattice_lengths: [ 10.66667, 10.66667, 10.66667, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.0381859E+02
convergence: {deltae: -1.234E-08, res2: 1.093E-07, residm: 9.305E-11, diffor: 9.007E-08, }
etotal : -9.41416638E+00
entropy : 0.00000000E+00
fermie : 5.55282817E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.82694892E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.82694892E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.01574951E-04, ]
pressure_GPa: -1.0464E+01
xred :
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Bi]
- [ -2.5000E-01, -2.5000E-01, -2.5000E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -5.56388340E-26, 5.16552630E-26, 1.67619055E-09, ]
- [ 5.56388340E-26, -5.16552630E-26, -1.67619055E-09, ]
force_length_stats: {min: 1.67619055E-09, max: 1.67619055E-09, mean: 1.67619055E-09, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92700476
2 2.00000 0.92700476
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.589E-12; max= 93.045E-12
reduced coordinates (array xred) for 2 atoms
0.249999995852 0.249999995852 0.249999995852
-0.249999995852 -0.249999995852 -0.249999995852
rms dE/dt= 1.4895E-08; max dE/dt= 1.4895E-08; dE/dt below (all hartree)
1 -0.000000014895 -0.000000014895 -0.000000014895
2 0.000000014895 0.000000014895 0.000000014895
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 3.52667566323652
2 0.00000000000000 0.00000000000000 -3.52667566323652
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.00000000167619
2 0.00000000000000 -0.00000000000000 -0.00000000167619
frms,max,avg= 9.6774906E-10 1.6761905E-09 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 0.00000008619318
2 0.00000000000000 -0.00000000000000 -0.00000008619318
frms,max,avg= 4.9763653E-08 8.6193176E-08 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.666666666667 10.666666666667 10.666666666667 bohr
= 5.644556891627 5.644556891627 5.644556891627 angstroms
Fermi (or HOMO) energy (hartree) = 0.05553 Average Vxc (hartree)= -0.26311
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32428 -0.18314 -0.05865 0.03538 0.03584 0.14088
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.11104 2.10350 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 7, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 2.75440901936794E+00
hartree : 3.54259213007750E-01
xc : -2.24247974734330E+00
Ewald energy : -9.61466794823052E+00
psp_core : 8.65735524446387E-01
local_psp : -2.14203676134704E+00
non_local_psp : 6.09046817221324E-01
internal : -9.41573388287746E+00
'-kT*entropy' : 1.56749914624365E-03
total_energy : -9.41416638373122E+00
total_energy_eV : -2.56172495189618E+02
band_energy : -9.88653276993834E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.82694892E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.82694892E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.01574951E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0464E+01 GPa]
- sigma(1 1)= 8.31716946E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.31716946E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.47568420E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.0850686 0.0000000 9.1636205 G(1)= 0.1095578 0.0000000 0.0363757
R(2)= -3.0425343 5.2698240 9.1636205 G(2)= -0.0547789 0.0948798 0.0363757
R(3)= -3.0425343 -5.2698240 9.1636205 G(3)= -0.0547789 -0.0948798 0.0363757
Unit cell volume ucvol= 8.8155605E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.83104
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 7, image: 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 -9.3440777522841 -9.344E+00 2.162E-03 2.413E+01 7.867E-04 7.867E-04
ETOT 2 -9.3956243862717 -5.155E-02 1.157E-07 3.413E+00 8.673E-04 8.063E-05
ETOT 3 -9.4037475506248 -8.123E-03 1.019E-04 4.346E-02 5.345E-05 1.341E-04
ETOT 4 -9.4038206780962 -7.313E-05 2.428E-07 4.408E-04 1.111E-05 1.452E-04
ETOT 5 -9.4038211320583 -4.540E-07 2.004E-09 1.714E-05 3.648E-07 1.456E-04
ETOT 6 -9.4038211495794 -1.752E-08 1.070E-10 1.424E-07 4.172E-07 1.460E-04
ETOT 7 -9.4038211497240 -1.445E-10 1.358E-12 2.476E-09 1.069E-07 1.461E-04
ETOT 8 -9.4038211497267 -2.682E-12 6.664E-14 3.185E-10 6.440E-08 1.461E-04
ETOT 9 -9.4038211497271 -4.263E-13 8.700E-15 2.426E-11 3.602E-08 1.462E-04
At SCF step 9, forces are converged :
for the second time, max diff in force= 3.602E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.11470846E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.11470846E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.40948239E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 7, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.0850686, 0.0000000, 9.1636205, ]
- [ -3.0425343, 5.2698240, 9.1636205, ]
- [ -3.0425343, -5.2698240, 9.1636205, ]
lattice_lengths: [ 11.00000, 11.00000, 11.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.8155605E+02
convergence: {deltae: -4.263E-13, res2: 2.426E-11, residm: 8.700E-15, diffor: 3.602E-08, }
etotal : -9.40382115E+00
entropy : 0.00000000E+00
fermie : 3.46372876E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.11470846E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.11470846E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.40948239E-04, ]
pressure_GPa: -1.1414E+01
xred :
- [ 2.4992E-01, 2.4992E-01, 2.4992E-01, Bi]
- [ -2.4992E-01, -2.4992E-01, -2.4992E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 1.33957541E-20, 2.15027982E-20, 1.46184861E-04, ]
- [ -1.33957541E-20, -2.15027982E-20, -1.46184861E-04, ]
force_length_stats: {min: 1.46184861E-04, max: 1.46184861E-04, mean: 1.46184861E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.86993876
2 2.00000 0.86993876
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.411E-16; max= 86.998E-16
reduced coordinates (array xred) for 2 atoms
0.249922318147 0.249922318147 0.249922318147
-0.249922318147 -0.249922318147 -0.249922318147
rms dE/dt= 1.3396E-03; max dE/dt= 1.3396E-03; dE/dt below (all hartree)
1 -0.001339582594 -0.001339582594 -0.001339582594
2 0.001339582594 0.001339582594 0.001339582594
cartesian coordinates (angstrom) at end:
1 0.00000000000000 -0.00000000000000 3.63575425840699
2 -0.00000000000000 0.00000000000000 -3.63575425840699
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00014618486147
2 -0.00000000000000 -0.00000000000000 -0.00014618486147
frms,max,avg= 8.4399869E-05 1.4618486E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00751712718428
2 -0.00000000000000 -0.00000000000000 -0.00751712718428
frms,max,avg= 4.3400154E-03 7.5171272E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 11.000000000000 11.000000000000 11.000000000000 bohr
= 5.820949294490 5.820949294490 5.820949294490 angstroms
Fermi (or HOMO) energy (hartree) = 0.03464 Average Vxc (hartree)= -0.25436
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.33021 -0.20264 -0.06809 0.01896 0.01927 0.12520
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 1.99130 1.97882 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 7, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 2.68759272608704E+00
hartree : 4.02561015698975E-01
xc : -2.20321345240623E+00
Ewald energy : -9.32331310670049E+00
psp_core : 7.89393150932443E-01
local_psp : -2.35064331452444E+00
non_local_psp : 5.91690342539585E-01
internal : -9.40593263837312E+00
'-kT*entropy' : 2.11148864602703E-03
total_energy : -9.40382114972709E+00
total_energy_eV : -2.55890987056010E+02
band_energy : -1.13347029075600E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.11470846E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.11470846E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.40948239E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1414E+01 GPa]
- sigma(1 1)= 9.16378711E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.16378711E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.59152440E+01 sigma(2 1)= 0.00000000E+00
------------------------------------------------------------
IMAGE STEEPEST DESCENT:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 6.598E-05 Hartree
Moving images of the cell...
================================================================================
IMAGE STEEPEST DESCENT - TIME STEP 8
================================================================================
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 1/ 6
--------------------------------------------------------------------------------
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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.23794
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= 3.912803 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/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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 126.750 126.749
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 8, image: 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 -10.679213955983 -1.068E+01 8.546E-04 6.594E+00 2.998E-03 2.998E-03
ETOT 2 -10.690723799619 -1.151E-02 1.434E-04 5.519E-01 3.995E-03 9.969E-04
ETOT 3 -10.691735837786 -1.012E-03 8.636E-05 4.296E-03 9.451E-04 1.942E-03
ETOT 4 -10.691741590884 -5.753E-06 3.316E-05 3.043E-05 2.120E-05 1.921E-03
ETOT 5 -10.691741618188 -2.730E-08 5.771E-06 7.356E-07 1.983E-05 1.901E-03
ETOT 6 -10.691741618734 -5.453E-10 2.421E-06 1.564E-08 3.266E-06 1.904E-03
ETOT 7 -10.691741618750 -1.667E-11 3.754E-07 1.275E-09 3.930E-07 1.905E-03
ETOT 8 -10.691741618752 -1.576E-12 1.651E-07 1.225E-11 2.853E-08 1.905E-03
ETOT 9 -10.691741618752 -5.507E-14 2.544E-08 1.909E-13 8.422E-09 1.905E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 8.422E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.20822675E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.20822675E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.10862255E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 8, image: 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: -5.507E-14, res2: 1.909E-13, residm: 2.544E-08, diffor: 8.422E-09, }
etotal : -1.06917416E+01
entropy : 0.00000000E+00
fermie : 5.43068638E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.20822675E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.20822675E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.10862255E-03, ]
pressure_GPa: -2.3049E+01
xred :
- [ 2.4216E-01, 2.4216E-01, 2.4216E-01, Bi]
- [ -2.4216E-01, -2.4216E-01, -2.4216E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 3.59481485E-19, -2.04650462E-19, 1.90464165E-03, ]
- [ -3.59481485E-19, 2.04650462E-19, -1.90464165E-03, ]
force_length_stats: {min: 1.90464165E-03, max: 1.90464165E-03, mean: 1.90464165E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.19161762
2 2.00000 1.19161762
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 21.205E-10; max= 25.445E-09
reduced coordinates (array xred) for 2 atoms
0.242160788447 0.242160788447 0.242160788447
-0.242160788447 -0.242160788447 -0.242160788447
rms dE/dt= 1.4280E-02; max dE/dt= 1.4280E-02; dE/dt below (all hartree)
1 -0.014280065389 -0.014280065389 -0.014280065389
2 0.014280065389 0.014280065389 0.014280065389
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 2.88232618514255
2 0.00000000000000 -0.00000000000000 -2.88232618514255
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 0.00190464164801
2 -0.00000000000000 0.00000000000000 -0.00190464164801
frms,max,avg= 1.0996454E-03 1.9046416E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 0.09794060318248
2 -0.00000000000000 0.00000000000000 -0.09794060318248
frms,max,avg= 5.6546034E-02 9.7940603E-02 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
Fermi (or HOMO) energy (hartree) = 0.05431 Average Vxc (hartree)= -0.30662
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.33860 -0.18471 0.01638 0.01638 0.04063 0.11133
occupation numbers for kpt# 1
2.00000 2.00000 2.04900 2.04900 1.90170 0.00030
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 8, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.75429995869165E+00
hartree : 3.47137193486315E-01
xc : -2.60093346845242E+00
Ewald energy : -1.13794853957546E+01
psp_core : 1.44126513565306E+00
local_psp : -1.80662836416329E+00
non_local_psp : 5.51273377525861E-01
internal : -1.06930715630134E+01
'-kT*entropy' : 1.32994426143130E-03
total_energy : -1.06917416187520E+01
total_energy_eV : -2.90937085319798E+02
band_energy : -1.19507331117991E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.20822675E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.20822675E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.10862255E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.3049E+01 GPa]
- sigma(1 1)= 1.82652306E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.82652306E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.26167960E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.2552865 0.0000000 7.9140359 G(1)= 0.1268564 0.0000000 0.0421193
R(2)= -2.6276432 4.5512116 7.9140359 G(2)= -0.0634282 0.1098609 0.0421193
R(3)= -2.6276432 -4.5512116 7.9140359 G(3)= -0.0634282 -0.1098609 0.0421193
Unit cell volume ucvol= 5.6786185E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.12016
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 8, image: 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 -9.8156252292974 -9.816E+00 1.012E-03 1.655E+01 5.570E-04 5.570E-04
ETOT 2 -9.8444062427112 -2.878E-02 6.845E-07 1.709E+00 2.762E-04 2.809E-04
ETOT 3 -9.8477690270367 -3.363E-03 2.766E-05 5.955E-03 6.626E-05 3.471E-04
ETOT 4 -9.8477773514442 -8.324E-06 3.291E-08 1.387E-04 1.292E-05 3.342E-04
ETOT 5 -9.8477775866262 -2.352E-07 2.335E-09 3.495E-06 1.897E-07 3.344E-04
ETOT 6 -9.8477775937777 -7.151E-09 6.629E-11 2.889E-08 3.612E-07 3.340E-04
ETOT 7 -9.8477775938364 -5.871E-11 8.689E-13 3.434E-10 6.810E-08 3.340E-04
ETOT 8 -9.8477775938370 -6.608E-13 4.930E-15 9.184E-12 2.430E-08 3.339E-04
At SCF step 8, forces are converged :
for the second time, max diff in force= 2.430E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.23989122E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.23989122E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.30557168E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 8, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.2552865, 0.0000000, 7.9140359, ]
- [ -2.6276432, 4.5512116, 7.9140359, ]
- [ -2.6276432, -4.5512116, 7.9140359, ]
lattice_lengths: [ 9.50000, 9.50000, 9.50000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 5.6786185E+02
convergence: {deltae: -6.608E-13, res2: 9.184E-12, residm: 4.930E-15, diffor: 2.430E-08, }
etotal : -9.84777759E+00
entropy : 0.00000000E+00
fermie : 1.07288146E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -9.23989122E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -9.23989122E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.30557168E-03, ]
pressure_GPa: -1.0991E+01
xred :
- [ 2.4967E-01, 2.4967E-01, 2.4967E-01, Bi]
- [ -2.4967E-01, -2.4967E-01, -2.4967E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 2.66982981E-20, 5.29352951E-20, 3.33932577E-04, ]
- [ -2.66982981E-20, -5.29352951E-20, -3.33932577E-04, ]
force_length_stats: {min: 3.33932577E-04, max: 3.33932577E-04, mean: 3.33932577E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.97525920
2 2.00000 0.97525920
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.209E-16; max= 49.303E-16
reduced coordinates (array xred) for 2 atoms
0.249668230200 0.249668230200 0.249668230200
-0.249668230200 -0.249668230200 -0.249668230200
rms dE/dt= 2.6428E-03; max dE/dt= 2.6428E-03; dE/dt below (all hartree)
1 -0.002642754402 -0.002642754402 -0.002642754402
2 0.002642754402 0.002642754402 0.002642754402
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.13677728115503
2 0.00000000000000 -0.00000000000000 -3.13677728115503
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00033393257746
2 -0.00000000000000 -0.00000000000000 -0.00033393257746
frms,max,avg= 1.9279606E-04 3.3393258E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.01717150210009
2 -0.00000000000000 -0.00000000000000 -0.01717150210009
frms,max,avg= 9.9139714E-03 1.7171502E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.500000000000 9.500000000000 9.500000000000 bohr
= 5.027183481605 5.027183481605 5.027183481605 angstroms
Fermi (or HOMO) energy (hartree) = 0.10729 Average Vxc (hartree)= -0.29608
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32324 -0.07408 -0.01304 0.10520 0.11383 0.21169
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 1.02222 0.36570 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 8, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.00384865913191E+00
hartree : 2.42642034727084E-01
xc : -2.43755162492850E+00
Ewald energy : -1.07953898770623E+01
psp_core : 1.22546410134548E+00
local_psp : -1.65843548201349E+00
non_local_psp : 5.76119736618480E-01
internal : -9.84330245218139E+00
'-kT*entropy' : -4.47514165563610E-03
total_energy : -9.84777759383702E+00
total_energy_eV : -2.67971656273806E+02
band_energy : -7.67164568584877E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.23989122E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.23989122E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.30557168E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0991E+01 GPa]
- sigma(1 1)= -2.71846939E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.71846939E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.84112384E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.5318805 0.0000000 8.3305641 G(1)= 0.1205136 0.0000000 0.0400133
R(2)= -2.7659403 4.7907490 8.3305641 G(2)= -0.0602568 0.1043678 0.0400133
R(3)= -2.7659403 -4.7907490 8.3305641 G(3)= -0.0602568 -0.1043678 0.0400133
Unit cell volume ucvol= 6.6232611E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.01415
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 8, image: 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 -9.4202054857694 -9.420E+00 2.692E-04 2.133E+01 1.997E-03 1.997E-03
ETOT 2 -9.4586430591172 -3.844E-02 4.625E-09 2.501E+00 1.184E-03 3.181E-03
ETOT 3 -9.4637348696590 -5.092E-03 7.437E-05 1.451E-02 4.624E-04 3.644E-03
ETOT 4 -9.4637562084120 -2.134E-05 8.094E-08 7.438E-05 3.919E-05 3.683E-03
ETOT 5 -9.4637562818653 -7.345E-08 7.346E-10 3.029E-06 1.850E-06 3.685E-03
ETOT 6 -9.4637562849812 -3.116E-09 4.559E-11 2.423E-08 5.087E-07 3.685E-03
ETOT 7 -9.4637562850168 -3.558E-11 4.300E-13 2.093E-10 2.693E-08 3.685E-03
ETOT 8 -9.4637562850170 -2.416E-13 1.788E-15 1.495E-11 1.830E-08 3.685E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 1.830E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.85507445E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.85507445E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.43419037E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 8, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.5318805, 0.0000000, 8.3305641, ]
- [ -2.7659403, 4.7907490, 8.3305641, ]
- [ -2.7659403, -4.7907490, 8.3305641, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 6.6232611E+02
convergence: {deltae: -2.416E-13, res2: 1.495E-11, residm: 1.788E-15, diffor: 1.830E-08, }
etotal : -9.46375629E+00
entropy : 0.00000000E+00
fermie : 1.04531195E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.85507445E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.85507445E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.43419037E-04, ]
pressure_GPa: -7.0065E+00
xred :
- [ 2.4912E-01, 2.4912E-01, 2.4912E-01, Bi]
- [ -2.4912E-01, -2.4912E-01, -2.4912E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -6.86718875E-19, 7.14801638E-19, 3.68514015E-03, ]
- [ 6.86718875E-19, -7.14801638E-19, -3.68514015E-03, ]
force_length_stats: {min: 3.68514015E-03, max: 3.68514015E-03, mean: 3.68514015E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.93466651
2 2.00000 0.93466651
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 76.009E-17; max= 17.878E-16
reduced coordinates (array xred) for 2 atoms
0.249124195040 0.249124195040 0.249124195040
-0.249124195040 -0.249124195040 -0.249124195040
rms dE/dt= 3.0699E-02; max dE/dt= 3.0699E-02; dE/dt below (all hartree)
1 -0.030699296185 -0.030699296185 -0.030699296185
2 0.030699296185 0.030699296185 0.030699296185
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.29467593881315
2 0.00000000000000 -0.00000000000000 -3.29467593881315
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.00368514014731
2 0.00000000000000 -0.00000000000000 -0.00368514014731
frms,max,avg= 2.1276167E-03 3.6851401E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 0.18949750952719
2 0.00000000000000 -0.00000000000000 -0.18949750952719
frms,max,avg= 1.0940644E-01 1.8949751E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = 0.10453 Average Vxc (hartree)= -0.28191
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32263 -0.11129 -0.03529 0.07069 0.07712 0.17886
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.08071 2.13253 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 8, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.97049425915235E+00
hartree : 2.67273447913377E-01
xc : -2.33654198620431E+00
Ewald energy : -1.02554686257925E+01
psp_core : 1.05068228389108E+00
local_psp : -1.77536110035669E+00
non_local_psp : 6.17174921425385E-01
internal : -9.46174679997131E+00
'-kT*entropy' : -2.00948504570490E-03
total_energy : -9.46375628501701E+00
total_energy_eV : -2.57521905029085E+02
band_energy : -6.94790036703205E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.85507445E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.85507445E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.43419037E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.0065E+00 GPa]
- sigma(1 1)= 5.45781653E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.45781653E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.01037352E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.7162765 0.0000000 8.6082496 G(1)= 0.1166260 0.0000000 0.0387225
R(2)= -2.8581383 4.9504407 8.6082496 G(2)= -0.0583130 0.1010011 0.0387225
R(3)= -2.8581383 -4.9504407 8.6082496 G(3)= -0.0583130 -0.1010011 0.0387225
Unit cell volume ucvol= 7.3079101E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.94918
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 8, image: 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 -9.3914372314080 -9.391E+00 3.527E-04 2.246E+01 4.676E-04 4.676E-04
ETOT 2 -9.4349264385410 -4.349E-02 7.511E-09 2.785E+00 4.817E-04 1.409E-05
ETOT 3 -9.4409315059357 -6.005E-03 8.336E-05 2.269E-02 5.422E-05 6.831E-05
ETOT 4 -9.4409667368540 -3.523E-05 1.331E-07 1.195E-04 8.321E-06 7.664E-05
ETOT 5 -9.4409668320293 -9.518E-08 4.447E-10 6.508E-06 4.416E-07 7.708E-05
ETOT 6 -9.4409668384449 -6.416E-09 5.676E-11 4.394E-08 2.269E-07 7.730E-05
ETOT 7 -9.4409668385077 -6.279E-11 4.313E-13 3.386E-10 2.318E-08 7.733E-05
ETOT 8 -9.4409668385080 -3.411E-13 1.821E-15 1.856E-11 1.564E-08 7.734E-05
At SCF step 8, forces are converged :
for the second time, max diff in force= 1.564E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.46180454E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.46180454E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.16407587E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 8, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.7162765, 0.0000000, 8.6082496, ]
- [ -2.8581383, 4.9504407, 8.6082496, ]
- [ -2.8581383, -4.9504407, 8.6082496, ]
lattice_lengths: [ 10.33333, 10.33333, 10.33333, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 7.3079101E+02
convergence: {deltae: -3.411E-13, res2: 1.856E-11, residm: 1.821E-15, diffor: 1.564E-08, }
etotal : -9.44096684E+00
entropy : 0.00000000E+00
fermie : 7.85500966E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.46180454E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.46180454E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.16407587E-04, ]
pressure_GPa: -8.9123E+00
xred :
- [ 2.4998E-01, 2.4998E-01, 2.4998E-01, Bi]
- [ -2.4998E-01, -2.4998E-01, -2.4998E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 6.68965630E-22, -8.13453561E-22, 7.73426990E-05, ]
- [ -6.68965630E-22, 8.13453561E-22, -7.73426990E-05, ]
force_length_stats: {min: 7.73426990E-05, max: 7.73426990E-05, mean: 7.73426990E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92588105
2 2.00000 0.92588105
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 86.640E-17; max= 18.207E-16
reduced coordinates (array xred) for 2 atoms
0.249977983099 0.249977983099 0.249977983099
-0.249977983099 -0.249977983099 -0.249977983099
rms dE/dt= 6.6579E-04; max dE/dt= 6.6579E-04; dE/dt below (all hartree)
1 -0.000665785255 -0.000665785255 -0.000665785255
2 0.000665785255 0.000665785255 0.000665785255
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.41616622537792
2 0.00000000000000 -0.00000000000000 -3.41616622537792
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 0.00007734269900
2 -0.00000000000000 0.00000000000000 -0.00007734269900
frms,max,avg= 4.4653828E-05 7.7342699E-05 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 0.00397712115551
2 -0.00000000000000 0.00000000000000 -0.00397712115551
frms,max,avg= 2.2961920E-03 3.9771212E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.333333333333 10.333333333333 10.333333333333 bohr
= 5.468164488763 5.468164488763 5.468164488763 angstroms
Fermi (or HOMO) energy (hartree) = 0.07855 Average Vxc (hartree)= -0.27230
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32418 -0.15355 -0.04769 0.05150 0.05459 0.15890
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.13452 2.14145 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 8, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 2.85406332780077E+00
hartree : 3.10089085341810E-01
xc : -2.28696937826131E+00
Ewald energy : -9.92481841883315E+00
psp_core : 9.52248050252063E-01
local_psp : -1.96102181392501E+00
non_local_psp : 6.15028909696762E-01
internal : -9.44138023792807E+00
'-kT*entropy' : 4.13399420045607E-04
total_energy : -9.44096683850802E+00
total_energy_eV : -2.56901772652172E+02
band_energy : -8.48521690251399E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.46180454E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.46180454E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.16407587E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.9123E+00 GPa]
- sigma(1 1)= 7.24287781E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.24287781E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.22511321E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.9006725 0.0000000 8.8859350 G(1)= 0.1129815 0.0000000 0.0375125
R(2)= -2.9503363 5.1101323 8.8859350 G(2)= -0.0564907 0.0978448 0.0375125
R(3)= -2.9503363 -5.1101323 8.8859350 G(3)= -0.0564907 -0.0978448 0.0375125
Unit cell volume ucvol= 8.0381859E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.88826
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 8, image: 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 -9.3589996412454 -9.359E+00 1.117E-03 2.351E+01 2.622E-04 2.622E-04
ETOT 2 -9.4070390012454 -4.804E-02 2.660E-08 3.121E+00 2.364E-04 2.576E-05
ETOT 3 -9.4141133531688 -7.074E-03 9.283E-05 3.298E-02 2.187E-05 3.895E-06
ETOT 4 -9.4141661723753 -5.282E-05 1.957E-07 2.314E-04 3.719E-06 1.764E-07
ETOT 5 -9.4141663713867 -1.990E-07 9.922E-10 1.181E-05 8.628E-08 9.011E-08
ETOT 6 -9.4141663837312 -1.234E-08 9.305E-11 1.093E-07 9.007E-08 3.824E-11
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.007E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.82694892E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.82694892E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.01574951E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 8, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9006725, 0.0000000, 8.8859350, ]
- [ -2.9503363, 5.1101323, 8.8859350, ]
- [ -2.9503363, -5.1101323, 8.8859350, ]
lattice_lengths: [ 10.66667, 10.66667, 10.66667, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.0381859E+02
convergence: {deltae: -1.234E-08, res2: 1.093E-07, residm: 9.305E-11, diffor: 9.007E-08, }
etotal : -9.41416638E+00
entropy : 0.00000000E+00
fermie : 5.55282817E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.82694892E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.82694892E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.01574951E-04, ]
pressure_GPa: -1.0464E+01
xred :
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Bi]
- [ -2.5000E-01, -2.5000E-01, -2.5000E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -5.95538895E-28, -1.49843171E-27, -3.82391424E-11, ]
- [ 5.95538895E-28, 1.49843171E-27, 3.82391424E-11, ]
force_length_stats: {min: 3.82391424E-11, max: 3.82391424E-11, mean: 3.82391424E-11, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92700476
2 2.00000 0.92700476
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.589E-12; max= 93.045E-12
reduced coordinates (array xred) for 2 atoms
0.249999996481 0.249999996481 0.249999996481
-0.249999996481 -0.249999996481 -0.249999996481
rms dE/dt= 3.3979E-10; max dE/dt= 3.3979E-10; dE/dt below (all hartree)
1 0.000000000340 0.000000000340 0.000000000340
2 -0.000000000340 -0.000000000340 -0.000000000340
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 3.52667567210654
2 0.00000000000000 0.00000000000000 -3.52667567210654
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000003824
2 0.00000000000000 0.00000000000000 0.00000000003824
frms,max,avg= 2.2077379E-11 3.8239142E-11 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000196634
2 0.00000000000000 0.00000000000000 0.00000000196634
frms,max,avg= 1.1352644E-09 1.9663356E-09 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.666666666667 10.666666666667 10.666666666667 bohr
= 5.644556891627 5.644556891627 5.644556891627 angstroms
Fermi (or HOMO) energy (hartree) = 0.05553 Average Vxc (hartree)= -0.26311
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32428 -0.18314 -0.05865 0.03538 0.03584 0.14088
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.11104 2.10350 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 8, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 2.75440901936811E+00
hartree : 3.54259213007850E-01
xc : -2.24247974734334E+00
Ewald energy : -9.61466794823052E+00
psp_core : 8.65735524446387E-01
local_psp : -2.14203676134719E+00
non_local_psp : 6.09046817221211E-01
internal : -9.41573388287749E+00
'-kT*entropy' : 1.56749914625066E-03
total_energy : -9.41416638373124E+00
total_energy_eV : -2.56172495189619E+02
band_energy : -9.88653276994408E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.82694892E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.82694892E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.01574951E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0464E+01 GPa]
- sigma(1 1)= 8.31716946E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.31716946E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.47568420E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.0850686 0.0000000 9.1636205 G(1)= 0.1095578 0.0000000 0.0363757
R(2)= -3.0425343 5.2698240 9.1636205 G(2)= -0.0547789 0.0948798 0.0363757
R(3)= -3.0425343 -5.2698240 9.1636205 G(3)= -0.0547789 -0.0948798 0.0363757
Unit cell volume ucvol= 8.8155605E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.83104
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 8, image: 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 -9.3440755919420 -9.344E+00 2.166E-03 2.413E+01 8.870E-04 8.870E-04
ETOT 2 -9.3956249071652 -5.155E-02 1.138E-07 3.413E+00 8.646E-04 2.236E-05
ETOT 3 -9.4037478281876 -8.123E-03 1.019E-04 4.346E-02 5.561E-05 3.326E-05
ETOT 4 -9.4038209596531 -7.313E-05 2.428E-07 4.404E-04 1.140E-05 4.466E-05
ETOT 5 -9.4038214132197 -4.536E-07 1.998E-09 1.714E-05 8.174E-07 4.547E-05
ETOT 6 -9.4038214307298 -1.751E-08 1.070E-10 1.412E-07 4.227E-07 4.590E-05
ETOT 7 -9.4038214308721 -1.423E-10 1.248E-12 2.239E-09 1.126E-07 4.601E-05
ETOT 8 -9.4038214308745 -2.366E-12 4.132E-14 2.748E-10 6.173E-08 4.607E-05
ETOT 9 -9.4038214308748 -3.677E-13 6.432E-15 2.316E-11 3.319E-08 4.610E-05
At SCF step 9, forces are converged :
for the second time, max diff in force= 3.319E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.11471881E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.11471881E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.40949391E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 8, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.0850686, 0.0000000, 9.1636205, ]
- [ -3.0425343, 5.2698240, 9.1636205, ]
- [ -3.0425343, -5.2698240, 9.1636205, ]
lattice_lengths: [ 11.00000, 11.00000, 11.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.8155605E+02
convergence: {deltae: -3.677E-13, res2: 2.316E-11, residm: 6.432E-15, diffor: 3.319E-08, }
etotal : -9.40382143E+00
entropy : 0.00000000E+00
fermie : 3.46371286E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.11471881E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.11471881E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.40949391E-04, ]
pressure_GPa: -1.1414E+01
xred :
- [ 2.4998E-01, 2.4998E-01, 2.4998E-01, Bi]
- [ -2.4998E-01, -2.4998E-01, -2.4998E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -7.86001617E-21, 4.40644205E-21, 4.61047847E-05, ]
- [ 7.86001617E-21, -4.40644205E-21, -4.61047847E-05, ]
force_length_stats: {min: 4.61047847E-05, max: 4.61047847E-05, mean: 4.61047847E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.86993876
2 2.00000 0.86993876
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.266E-16; max= 64.320E-16
reduced coordinates (array xred) for 2 atoms
0.249975493950 0.249975493950 0.249975493950
-0.249975493950 -0.249975493950 -0.249975493950
rms dE/dt= 4.2249E-04; max dE/dt= 4.2249E-04; dE/dt below (all hartree)
1 -0.000422486751 -0.000422486751 -0.000422486751
2 0.000422486751 0.000422486751 0.000422486751
cartesian coordinates (angstrom) at end:
1 0.00000000000000 -0.00000000000000 3.63652783537630
2 -0.00000000000000 0.00000000000000 -3.63652783537630
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.00004610478474
2 0.00000000000000 -0.00000000000000 -0.00004610478474
frms,max,avg= 2.6618610E-05 4.6104785E-05 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 0.00237080315448
2 0.00000000000000 -0.00000000000000 -0.00237080315448
frms,max,avg= 1.3687838E-03 2.3708032E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 11.000000000000 11.000000000000 11.000000000000 bohr
= 5.820949294490 5.820949294490 5.820949294490 angstroms
Fermi (or HOMO) energy (hartree) = 0.03464 Average Vxc (hartree)= -0.25436
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.33021 -0.20264 -0.06809 0.01899 0.01925 0.12520
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 1.99026 1.97990 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 8, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 2.68759192903643E+00
hartree : 4.02560216211877E-01
xc : -2.20321326465240E+00
Ewald energy : -9.32331424791669E+00
psp_core : 7.89393150932443E-01
local_psp : -2.35064083190603E+00
non_local_psp : 5.91690120774155E-01
internal : -9.40593292752021E+00
'-kT*entropy' : 2.11149664539105E-03
total_energy : -9.40382143087482E+00
total_energy_eV : -2.55890994706429E+02
band_energy : -1.13347017740879E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.11471881E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.11471881E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.40949391E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1414E+01 GPa]
- sigma(1 1)= 9.16381758E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.16381758E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.59152779E+01 sigma(2 1)= 0.00000000E+00
------------------------------------------------------------
IMAGE STEEPEST DESCENT:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 3.356E-05 Hartree
Moving images of the cell...
================================================================================
IMAGE STEEPEST DESCENT - TIME STEP 9
================================================================================
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 1/ 6
--------------------------------------------------------------------------------
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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.23794
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= 3.912803 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/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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 126.750 126.749
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 9, image: 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 -10.679262298600 -1.068E+01 1.032E-03 6.605E+00 2.772E-03 2.772E-03
ETOT 2 -10.690787363935 -1.153E-02 8.961E-05 5.535E-01 3.533E-03 7.616E-04
ETOT 3 -10.691802010370 -1.015E-03 7.498E-05 4.322E-03 8.378E-04 1.599E-03
ETOT 4 -10.691807425861 -5.415E-06 1.399E-05 2.855E-05 2.676E-05 1.573E-03
ETOT 5 -10.691807450365 -2.450E-08 4.685E-06 6.338E-07 1.703E-05 1.556E-03
ETOT 6 -10.691807450839 -4.745E-10 1.026E-06 1.183E-08 3.139E-06 1.559E-03
ETOT 7 -10.691807450852 -1.205E-11 3.193E-07 9.388E-10 3.266E-07 1.559E-03
ETOT 8 -10.691807450853 -1.149E-12 7.315E-08 1.224E-11 2.303E-08 1.559E-03
ETOT 9 -10.691807450853 -4.619E-14 2.269E-08 1.764E-13 8.426E-09 1.559E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 8.426E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.24487791E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.24487791E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.11419008E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 9, image: 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: -4.619E-14, res2: 1.764E-13, residm: 2.269E-08, diffor: 8.426E-09, }
etotal : -1.06918075E+01
entropy : 0.00000000E+00
fermie : 5.39244051E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.24487791E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.24487791E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.11419008E-03, ]
pressure_GPa: -2.3176E+01
xred :
- [ 2.4301E-01, 2.4301E-01, 2.4301E-01, Bi]
- [ -2.4301E-01, -2.4301E-01, -2.4301E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -1.03196247E-19, 1.48634212E-19, 1.55899459E-03, ]
- [ 1.03196247E-19, -1.48634212E-19, -1.55899459E-03, ]
force_length_stats: {min: 1.55899459E-03, max: 1.55899459E-03, mean: 1.55899459E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.19122390
2 2.00000 1.19122390
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.913E-10; max= 22.695E-09
reduced coordinates (array xred) for 2 atoms
0.243007577241 0.243007577241 0.243007577241
-0.243007577241 -0.243007577241 -0.243007577241
rms dE/dt= 1.1689E-02; max dE/dt= 1.1689E-02; dE/dt below (all hartree)
1 -0.011688573936 -0.011688573936 -0.011688573936
2 0.011688573936 0.011688573936 0.011688573936
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 2.89240511464913
2 0.00000000000000 -0.00000000000000 -2.89240511464913
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.00155899459261
2 0.00000000000000 -0.00000000000000 -0.00155899459261
frms,max,avg= 9.0008595E-04 1.5589946E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 0.08016671845730
2 0.00000000000000 -0.00000000000000 -0.08016671845730
frms,max,avg= 4.6284276E-02 8.0166718E-02 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
Fermi (or HOMO) energy (hartree) = 0.05392 Average Vxc (hartree)= -0.30666
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.33803 -0.18536 0.01677 0.01677 0.04046 0.11118
occupation numbers for kpt# 1
2.00000 2.00000 2.05438 2.05438 1.89094 0.00028
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 9, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.75291786460733E+00
hartree : 3.44836941431373E-01
xc : -2.60038163764591E+00
Ewald energy : -1.13826733796172E+01
psp_core : 1.44126513565306E+00
local_psp : -1.79988966555229E+00
non_local_psp : 5.50722521237286E-01
internal : -1.06932022198863E+01
'-kT*entropy' : 1.39476903361571E-03
total_energy : -1.06918074508527E+01
total_energy_eV : -2.90938876702362E+02
band_energy : -1.19414193849281E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.24487791E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.24487791E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.11419008E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.3176E+01 GPa]
- sigma(1 1)= 1.83730620E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.83730620E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.27805984E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.2552865 0.0000000 7.9140359 G(1)= 0.1268564 0.0000000 0.0421193
R(2)= -2.6276432 4.5512116 7.9140359 G(2)= -0.0634282 0.1098609 0.0421193
R(3)= -2.6276432 -4.5512116 7.9140359 G(3)= -0.0634282 -0.1098609 0.0421193
Unit cell volume ucvol= 5.6786185E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.12016
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 9, image: 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 -9.8156286020672 -9.816E+00 1.014E-03 1.655E+01 4.428E-04 4.428E-04
ETOT 2 -9.8444078326413 -2.878E-02 6.834E-07 1.709E+00 2.728E-04 1.700E-04
ETOT 3 -9.8477707929835 -3.363E-03 2.766E-05 5.953E-03 3.220E-05 2.022E-04
ETOT 4 -9.8477791083697 -8.315E-06 3.284E-08 1.389E-04 8.964E-06 1.932E-04
ETOT 5 -9.8477793439499 -2.356E-07 2.344E-09 3.539E-06 4.381E-07 1.928E-04
ETOT 6 -9.8477793511870 -7.237E-09 6.733E-11 2.942E-08 2.954E-07 1.925E-04
ETOT 7 -9.8477793512483 -6.130E-11 1.009E-12 3.416E-10 8.417E-08 1.924E-04
ETOT 8 -9.8477793512490 -7.034E-13 4.909E-15 8.873E-12 2.356E-08 1.924E-04
At SCF step 8, forces are converged :
for the second time, max diff in force= 2.356E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.23866518E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.23866518E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.30556433E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 9, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.2552865, 0.0000000, 7.9140359, ]
- [ -2.6276432, 4.5512116, 7.9140359, ]
- [ -2.6276432, -4.5512116, 7.9140359, ]
lattice_lengths: [ 9.50000, 9.50000, 9.50000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 5.6786185E+02
convergence: {deltae: -7.034E-13, res2: 8.873E-12, residm: 4.909E-15, diffor: 2.356E-08, }
etotal : -9.84777935E+00
entropy : 0.00000000E+00
fermie : 1.07287006E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -9.23866518E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -9.23866518E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.30556433E-03, ]
pressure_GPa: -1.0992E+01
xred :
- [ 2.4981E-01, 2.4981E-01, 2.4981E-01, Bi]
- [ -2.4981E-01, -2.4981E-01, -2.4981E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 2.64568960E-20, 7.33133558E-22, 1.92359976E-04, ]
- [ -2.64568960E-20, -7.33133558E-22, -1.92359976E-04, ]
force_length_stats: {min: 1.92359976E-04, max: 1.92359976E-04, mean: 1.92359976E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.96262544
2 2.00000 0.96262544
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.274E-16; max= 49.092E-16
reduced coordinates (array xred) for 2 atoms
0.249808880129 0.249808880129 0.249808880129
-0.249808880129 -0.249808880129 -0.249808880129
rms dE/dt= 1.5223E-03; max dE/dt= 1.5223E-03; dE/dt below (all hartree)
1 -0.001522343757 -0.001522343757 -0.001522343757
2 0.001522343757 0.001522343757 0.001522343757
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.13854437624701
2 0.00000000000000 -0.00000000000000 -3.13854437624701
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00019235997643
2 -0.00000000000000 -0.00000000000000 -0.00019235997643
frms,max,avg= 1.1105908E-04 1.9235998E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00989154686383
2 -0.00000000000000 -0.00000000000000 -0.00989154686383
frms,max,avg= 5.7108872E-03 9.8915469E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.500000000000 9.500000000000 9.500000000000 bohr
= 5.027183481605 5.027183481605 5.027183481605 angstroms
Fermi (or HOMO) energy (hartree) = 0.10729 Average Vxc (hartree)= -0.29608
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32324 -0.07408 -0.01304 0.10521 0.11382 0.21169
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 1.02099 0.36639 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 9, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.00384522461229E+00
hartree : 2.42631516689722E-01
xc : -2.43754923375759E+00
Ewald energy : -1.07954077611553E+01
psp_core : 1.22546410134548E+00
local_psp : -1.65840592685132E+00
non_local_psp : 5.76118673740285E-01
internal : -9.84330340537644E+00
'-kT*entropy' : -4.47594587254991E-03
total_energy : -9.84777935124899E+00
total_energy_eV : -2.67971704095418E+02
band_energy : -7.67157403858741E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.23866518E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.23866518E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.30556433E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0992E+01 GPa]
- sigma(1 1)= -2.71810868E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.71810868E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.84110221E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.5318805 0.0000000 8.3305641 G(1)= 0.1205136 0.0000000 0.0400133
R(2)= -2.7659403 4.7907490 8.3305641 G(2)= -0.0602568 0.1043678 0.0400133
R(3)= -2.7659403 -4.7907490 8.3305641 G(3)= -0.0602568 -0.1043678 0.0400133
Unit cell volume ucvol= 6.6232611E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.01415
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 9, image: 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 -9.4202371607826 -9.420E+00 2.547E-04 2.133E+01 2.120E-03 2.120E-03
ETOT 2 -9.4586903455759 -3.845E-02 4.622E-09 2.498E+00 1.323E-04 2.252E-03
ETOT 3 -9.4637778398402 -5.087E-03 7.426E-05 1.450E-02 2.494E-04 2.501E-03
ETOT 4 -9.4637991771371 -2.134E-05 8.025E-08 7.260E-05 1.799E-05 2.519E-03
ETOT 5 -9.4637992475277 -7.039E-08 6.918E-10 3.069E-06 3.948E-07 2.520E-03
ETOT 6 -9.4637992506778 -3.150E-09 4.585E-11 2.517E-08 1.161E-07 2.520E-03
ETOT 7 -9.4637992507148 -3.697E-11 4.714E-13 1.060E-10 1.309E-08 2.520E-03
ETOT 8 -9.4637992507149 -1.155E-13 8.211E-16 9.891E-13 2.795E-09 2.520E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 2.795E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.85698897E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.85698897E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.43307462E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 9, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.5318805, 0.0000000, 8.3305641, ]
- [ -2.7659403, 4.7907490, 8.3305641, ]
- [ -2.7659403, -4.7907490, 8.3305641, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 6.6232611E+02
convergence: {deltae: -1.155E-13, res2: 9.891E-13, residm: 8.211E-16, diffor: 2.795E-09, }
etotal : -9.46379925E+00
entropy : 0.00000000E+00
fermie : 1.04528107E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.85698897E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.85698897E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.43307462E-04, ]
pressure_GPa: -7.0091E+00
xred :
- [ 2.5060E-01, 2.5060E-01, 2.5060E-01, Bi]
- [ -2.5060E-01, -2.5060E-01, -2.5060E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 1.29706098E-19, 1.16861902E-19, -2.51980916E-03, ]
- [ -1.29706098E-19, -1.16861902E-19, 2.51980916E-03, ]
force_length_stats: {min: 2.51980916E-03, max: 2.51980916E-03, mean: 2.51980916E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.96186192
2 2.00000 0.96186192
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.135E-17; max= 82.109E-17
reduced coordinates (array xred) for 2 atoms
0.250598741104 0.250598741104 0.250598741104
-0.250598741104 -0.250598741104 -0.250598741104
rms dE/dt= 2.0991E-02; max dE/dt= 2.0991E-02; dE/dt below (all hartree)
1 0.020991431734 0.020991431734 0.020991431734
2 -0.020991431734 -0.020991431734 -0.020991431734
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.31417686057732
2 0.00000000000000 -0.00000000000000 -3.31417686057732
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 -0.00251980916321
2 -0.00000000000000 -0.00000000000000 0.00251980916321
frms,max,avg= 1.4548125E-03 2.5198092E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.12957378602293
2 -0.00000000000000 -0.00000000000000 0.12957378602293
frms,max,avg= 7.4809460E-02 1.2957379E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = 0.10453 Average Vxc (hartree)= -0.28191
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32262 -0.11128 -0.03528 0.07081 0.07700 0.17886
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.08177 2.13186 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 9, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.97045169083222E+00
hartree : 2.67246024753908E-01
xc : -2.33653736841012E+00
Ewald energy : -1.02555629962938E+01
psp_core : 1.05068228389108E+00
local_psp : -1.77523461822455E+00
non_local_psp : 6.17163508106664E-01
internal : -9.46179147534458E+00
'-kT*entropy' : -2.00777537032992E-03
total_energy : -9.46379925071492E+00
total_energy_eV : -2.57523074185184E+02
band_energy : -6.94766312958025E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.85698897E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.85698897E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.43307462E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.0091E+00 GPa]
- sigma(1 1)= 5.46344924E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.46344924E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.01004525E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.7162765 0.0000000 8.6082496 G(1)= 0.1166260 0.0000000 0.0387225
R(2)= -2.8581383 4.9504407 8.6082496 G(2)= -0.0583130 0.1010011 0.0387225
R(3)= -2.8581383 -4.9504407 8.6082496 G(3)= -0.0583130 -0.1010011 0.0387225
Unit cell volume ucvol= 7.3079101E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.94918
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 9, image: 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 -9.3914366794247 -9.391E+00 3.524E-04 2.246E+01 5.415E-04 5.415E-04
ETOT 2 -9.4349265427281 -4.349E-02 7.511E-09 2.785E+00 4.613E-04 8.028E-05
ETOT 3 -9.4409315439295 -6.005E-03 8.336E-05 2.269E-02 4.436E-05 3.592E-05
ETOT 4 -9.4409667752093 -3.523E-05 1.331E-07 1.195E-04 7.281E-06 2.864E-05
ETOT 5 -9.4409668702991 -9.509E-08 4.438E-10 6.510E-06 5.068E-07 2.814E-05
ETOT 6 -9.4409668767174 -6.418E-09 5.677E-11 4.394E-08 2.179E-07 2.792E-05
ETOT 7 -9.4409668767803 -6.284E-11 4.321E-13 3.276E-10 2.466E-08 2.789E-05
ETOT 8 -9.4409668767805 -2.895E-13 1.821E-15 1.680E-11 1.536E-08 2.788E-05
At SCF step 8, forces are converged :
for the second time, max diff in force= 1.536E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.46180603E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.46180603E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.16407628E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 9, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.7162765, 0.0000000, 8.6082496, ]
- [ -2.8581383, 4.9504407, 8.6082496, ]
- [ -2.8581383, -4.9504407, 8.6082496, ]
lattice_lengths: [ 10.33333, 10.33333, 10.33333, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 7.3079101E+02
convergence: {deltae: -2.895E-13, res2: 1.680E-11, residm: 1.821E-15, diffor: 1.536E-08, }
etotal : -9.44096688E+00
entropy : 0.00000000E+00
fermie : 7.85500892E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.46180603E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.46180603E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.16407628E-04, ]
pressure_GPa: -8.9123E+00
xred :
- [ 2.5001E-01, 2.5001E-01, 2.5001E-01, Bi]
- [ -2.5001E-01, -2.5001E-01, -2.5001E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 8.64238779E-21, -3.77897060E-21, -2.78779725E-05, ]
- [ -8.64238779E-21, 3.77897060E-21, 2.78779725E-05, ]
force_length_stats: {min: 2.78779725E-05, max: 2.78779725E-05, mean: 2.78779725E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92588105
2 2.00000 0.92588105
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 80.630E-17; max= 18.212E-16
reduced coordinates (array xred) for 2 atoms
0.250007932161 0.250007932161 0.250007932161
-0.250007932161 -0.250007932161 -0.250007932161
rms dE/dt= 2.3998E-04; max dE/dt= 2.3998E-04; dE/dt below (all hartree)
1 0.000239980544 0.000239980544 0.000239980544
2 -0.000239980544 -0.000239980544 -0.000239980544
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.41657550531354
2 0.00000000000000 -0.00000000000000 -3.41657550531354
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 -0.00002787797249
2 -0.00000000000000 0.00000000000000 0.00002787797249
frms,max,avg= 1.6095355E-05 2.7877972E-05 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 -0.00143354286303
2 -0.00000000000000 0.00000000000000 0.00143354286303
frms,max,avg= 8.2765636E-04 1.4335429E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.333333333333 10.333333333333 10.333333333333 bohr
= 5.468164488763 5.468164488763 5.468164488763 angstroms
Fermi (or HOMO) energy (hartree) = 0.07855 Average Vxc (hartree)= -0.27230
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32418 -0.15355 -0.04769 0.05150 0.05459 0.15890
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.13452 2.14145 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 9, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 2.85406326693729E+00
hartree : 3.10089045655563E-01
xc : -2.28696937008917E+00
Ewald energy : -9.92481851313907E+00
psp_core : 9.52248050252063E-01
local_psp : -1.96102165677620E+00
non_local_psp : 6.15028891519006E-01
internal : -9.44138028564052E+00
'-kT*entropy' : 4.13408859968609E-04
total_energy : -9.44096687678055E+00
total_energy_eV : -2.56901773693621E+02
band_energy : -8.48521680259217E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.46180603E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.46180603E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.16407628E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.9123E+00 GPa]
- sigma(1 1)= 7.24288219E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.24288219E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.22511333E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.9006725 0.0000000 8.8859350 G(1)= 0.1129815 0.0000000 0.0375125
R(2)= -2.9503363 5.1101323 8.8859350 G(2)= -0.0564907 0.0978448 0.0375125
R(3)= -2.9503363 -5.1101323 8.8859350 G(3)= -0.0564907 -0.0978448 0.0375125
Unit cell volume ucvol= 8.0381859E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.88826
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 9, image: 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 -9.3589996412461 -9.359E+00 1.117E-03 2.351E+01 2.622E-04 2.622E-04
ETOT 2 -9.4070390012453 -4.804E-02 2.660E-08 3.121E+00 2.364E-04 2.576E-05
ETOT 3 -9.4141133531688 -7.074E-03 9.283E-05 3.298E-02 2.187E-05 3.895E-06
ETOT 4 -9.4141661723753 -5.282E-05 1.957E-07 2.314E-04 3.719E-06 1.763E-07
ETOT 5 -9.4141663713867 -1.990E-07 9.922E-10 1.181E-05 8.628E-08 9.007E-08
ETOT 6 -9.4141663837312 -1.234E-08 9.305E-11 1.093E-07 9.007E-08 8.721E-13
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.007E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.82694892E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.82694892E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.01574951E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 9, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9006725, 0.0000000, 8.8859350, ]
- [ -2.9503363, 5.1101323, 8.8859350, ]
- [ -2.9503363, -5.1101323, 8.8859350, ]
lattice_lengths: [ 10.66667, 10.66667, 10.66667, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.0381859E+02
convergence: {deltae: -1.234E-08, res2: 1.093E-07, residm: 9.305E-11, diffor: 9.007E-08, }
etotal : -9.41416638E+00
entropy : 0.00000000E+00
fermie : 5.55282817E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.82694892E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.82694892E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.01574951E-04, ]
pressure_GPa: -1.0464E+01
xred :
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Bi]
- [ -2.5000E-01, -2.5000E-01, -2.5000E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -6.56726240E-30, -4.64572000E-29, 8.72109881E-13, ]
- [ 6.56726240E-30, 4.64572000E-29, -8.72109881E-13, ]
force_length_stats: {min: 8.72109881E-13, max: 8.72109881E-13, mean: 8.72109881E-13, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92700476
2 2.00000 0.92700476
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.589E-12; max= 93.045E-12
reduced coordinates (array xred) for 2 atoms
0.249999996466 0.249999996466 0.249999996466
-0.249999996466 -0.249999996466 -0.249999996466
rms dE/dt= 7.7495E-12; max dE/dt= 7.7495E-12; dE/dt below (all hartree)
1 -0.000000000008 -0.000000000008 -0.000000000008
2 0.000000000008 0.000000000008 0.000000000008
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 3.52667567190419
2 0.00000000000000 0.00000000000000 -3.52667567190419
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000087
2 0.00000000000000 0.00000000000000 -0.00000000000087
frms,max,avg= 5.0351287E-13 8.7210988E-13 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000004485
2 0.00000000000000 0.00000000000000 -0.00000000004485
frms,max,avg= 2.5891671E-11 4.4845689E-11 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.666666666667 10.666666666667 10.666666666667 bohr
= 5.644556891627 5.644556891627 5.644556891627 angstroms
Fermi (or HOMO) energy (hartree) = 0.05553 Average Vxc (hartree)= -0.26311
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32428 -0.18314 -0.05865 0.03538 0.03584 0.14088
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.11104 2.10350 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 9, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 2.75440901936812E+00
hartree : 3.54259213007851E-01
xc : -2.24247974734334E+00
Ewald energy : -9.61466794823052E+00
psp_core : 8.65735524446387E-01
local_psp : -2.14203676134719E+00
non_local_psp : 6.09046817221215E-01
internal : -9.41573388287748E+00
'-kT*entropy' : 1.56749914625058E-03
total_energy : -9.41416638373123E+00
total_energy_eV : -2.56172495189619E+02
band_energy : -9.88653276994408E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.82694892E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.82694892E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.01574951E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0464E+01 GPa]
- sigma(1 1)= 8.31716946E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.31716946E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.47568420E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.0850686 0.0000000 9.1636205 G(1)= 0.1095578 0.0000000 0.0363757
R(2)= -3.0425343 5.2698240 9.1636205 G(2)= -0.0547789 0.0948798 0.0363757
R(3)= -3.0425343 -5.2698240 9.1636205 G(3)= -0.0547789 -0.0948798 0.0363757
Unit cell volume ucvol= 8.8155605E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.83104
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 9, image: 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 -9.3440748066500 -9.344E+00 2.168E-03 2.413E+01 9.186E-04 9.186E-04
ETOT 2 -9.3956250052162 -5.155E-02 1.132E-07 3.413E+00 8.638E-04 5.484E-05
ETOT 3 -9.4037478551616 -8.123E-03 1.019E-04 4.346E-02 5.629E-05 1.456E-06
ETOT 4 -9.4038209877950 -7.313E-05 2.428E-07 4.403E-04 1.144E-05 1.290E-05
ETOT 5 -9.4038214412018 -4.534E-07 1.996E-09 1.713E-05 1.012E-06 1.391E-05
ETOT 6 -9.4038214587067 -1.750E-08 1.069E-10 1.407E-07 4.286E-07 1.434E-05
ETOT 7 -9.4038214588483 -1.416E-10 1.213E-12 2.160E-09 1.123E-07 1.445E-05
ETOT 8 -9.4038214588506 -2.300E-12 3.561E-14 2.592E-10 6.001E-08 1.451E-05
ETOT 9 -9.4038214588510 -3.499E-13 5.652E-15 2.268E-11 3.194E-08 1.454E-05
At SCF step 9, forces are converged :
for the second time, max diff in force= 3.194E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.11471986E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.11471986E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.40949507E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 9, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.0850686, 0.0000000, 9.1636205, ]
- [ -3.0425343, 5.2698240, 9.1636205, ]
- [ -3.0425343, -5.2698240, 9.1636205, ]
lattice_lengths: [ 11.00000, 11.00000, 11.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.8155605E+02
convergence: {deltae: -3.499E-13, res2: 2.268E-11, residm: 5.652E-15, diffor: 3.194E-08, }
etotal : -9.40382146E+00
entropy : 0.00000000E+00
fermie : 3.46371127E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.11471986E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.11471986E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.40949507E-04, ]
pressure_GPa: -1.1414E+01
xred :
- [ 2.4999E-01, 2.4999E-01, 2.4999E-01, Bi]
- [ -2.4999E-01, -2.4999E-01, -2.4999E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -1.34004117E-21, -6.75559743E-22, 1.45411719E-05, ]
- [ 1.34004117E-21, 6.75559743E-22, -1.45411719E-05, ]
force_length_stats: {min: 1.45411719E-05, max: 1.45411719E-05, mean: 1.45411719E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.86993876
2 2.00000 0.86993876
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.877E-16; max= 56.524E-16
reduced coordinates (array xred) for 2 atoms
0.249992264899 0.249992264899 0.249992264899
-0.249992264899 -0.249992264899 -0.249992264899
rms dE/dt= 1.3325E-04; max dE/dt= 1.3325E-04; dE/dt below (all hartree)
1 -0.000133249781 -0.000133249781 -0.000133249781
2 0.000133249781 0.000133249781 0.000133249781
cartesian coordinates (angstrom) at end:
1 0.00000000000000 -0.00000000000000 3.63677181138923
2 -0.00000000000000 0.00000000000000 -3.63677181138923
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00001454117191
2 0.00000000000000 0.00000000000000 -0.00001454117191
frms,max,avg= 8.3953495E-06 1.4541172E-05 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.00074773706064
2 0.00000000000000 0.00000000000000 -0.00074773706064
frms,max,avg= 4.3170619E-04 7.4773706E-04 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 11.000000000000 11.000000000000 11.000000000000 bohr
= 5.820949294490 5.820949294490 5.820949294490 angstroms
Fermi (or HOMO) energy (hartree) = 0.03464 Average Vxc (hartree)= -0.25436
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.33021 -0.20264 -0.06809 0.01899 0.01924 0.12520
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 1.99014 1.98001 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 9, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 2.68759184947098E+00
hartree : 4.02560136454451E-01
xc : -2.20321324591499E+00
Ewald energy : -9.32331436147602E+00
psp_core : 7.89393150932443E-01
local_psp : -2.35064058360541E+00
non_local_psp : 5.91690097825305E-01
internal : -9.40593295631324E+00
'-kT*entropy' : 2.11149746227037E-03
total_energy : -9.40382145885097E+00
total_energy_eV : -2.55890995467699E+02
band_energy : -1.13347016614500E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.11471986E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.11471986E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.40949507E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1414E+01 GPa]
- sigma(1 1)= 9.16382068E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.16382068E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.59152813E+01 sigma(2 1)= 0.00000000E+00
------------------------------------------------------------
IMAGE STEEPEST DESCENT:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.844E-05 Hartree
Moving images of the cell...
================================================================================
IMAGE STEEPEST DESCENT - TIME STEP 10
================================================================================
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 1/ 6
--------------------------------------------------------------------------------
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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.23794
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= 3.912803 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/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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 126.750 126.749
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 10, image: 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 -10.679292553224 -1.068E+01 1.216E-03 6.613E+00 2.569E-03 2.569E-03
ETOT 2 -10.690830379612 -1.154E-02 5.094E-05 5.548E-01 3.168E-03 5.982E-04
ETOT 3 -10.691846899873 -1.017E-03 4.774E-05 4.340E-03 7.534E-04 1.352E-03
ETOT 4 -10.691852051123 -5.151E-06 5.087E-06 2.675E-05 3.410E-05 1.317E-03
ETOT 5 -10.691852072261 -2.114E-08 2.382E-06 5.305E-07 1.255E-05 1.305E-03
ETOT 6 -10.691852072653 -3.916E-10 3.130E-07 8.249E-09 2.800E-06 1.308E-03
ETOT 7 -10.691852072660 -7.885E-12 1.388E-07 6.432E-10 2.361E-07 1.308E-03
ETOT 8 -10.691852072661 -8.225E-13 1.915E-08 1.120E-11 1.120E-08 1.308E-03
ETOT 9 -10.691852072661 1.066E-14 8.485E-09 1.563E-13 6.607E-09 1.308E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 6.607E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.27156902E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.27156902E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.11843760E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 10, image: 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: 1.066E-14, res2: 1.563E-13, residm: 8.485E-09, diffor: 6.607E-09, }
etotal : -1.06918521E+01
entropy : 0.00000000E+00
fermie : 5.36309519E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.27156902E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.27156902E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.11843760E-03, ]
pressure_GPa: -2.3270E+01
xred :
- [ 2.4370E-01, 2.4370E-01, 2.4370E-01, Bi]
- [ -2.4370E-01, -2.4370E-01, -2.4370E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -8.12940703E-20, 3.17674510E-20, 1.30792332E-03, ]
- [ 8.12940703E-20, -3.17674510E-20, -1.30792332E-03, ]
force_length_stats: {min: 1.30792332E-03, max: 1.30792332E-03, mean: 1.30792332E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.19088066
2 2.00000 1.19088066
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 70.714E-11; max= 84.848E-10
reduced coordinates (array xred) for 2 atoms
0.243700694056 0.243700694056 0.243700694056
-0.243700694056 -0.243700694056 -0.243700694056
rms dE/dt= 9.8062E-03; max dE/dt= 9.8062E-03; dE/dt below (all hartree)
1 -0.009806165156 -0.009806165156 -0.009806165156
2 0.009806165156 0.009806165156 0.009806165156
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 2.90065495871635
2 0.00000000000000 -0.00000000000000 -2.90065495871635
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.00130792332217
2 0.00000000000000 -0.00000000000000 -0.00130792332217
frms,max,avg= 7.5512988E-04 1.3079233E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 0.06725611572297
2 0.00000000000000 -0.00000000000000 -0.06725611572297
frms,max,avg= 3.8830337E-02 6.7256116E-02 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
Fermi (or HOMO) energy (hartree) = 0.05363 Average Vxc (hartree)= -0.30668
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.33761 -0.18584 0.01706 0.01706 0.04033 0.11107
occupation numbers for kpt# 1
2.00000 2.00000 2.05865 2.05865 1.88243 0.00027
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 10, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.75188948535224E+00
hartree : 3.43136271510462E-01
xc : -2.59997282121230E+00
Ewald energy : -1.13850170697039E+01
psp_core : 1.44126513565306E+00
local_psp : -1.79491316099561E+00
non_local_psp : 5.50315053764702E-01
internal : -1.06932971056314E+01
'-kT*entropy' : 1.44503297014790E-03
total_energy : -1.06918520726612E+01
total_energy_eV : -2.90940090923522E+02
band_energy : -1.19346467449932E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.27156902E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.27156902E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.11843760E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.3270E+01 GPa]
- sigma(1 1)= 1.84515900E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.84515900E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.29055646E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.2552865 0.0000000 7.9140359 G(1)= 0.1268564 0.0000000 0.0421193
R(2)= -2.6276432 4.5512116 7.9140359 G(2)= -0.0634282 0.1098609 0.0421193
R(3)= -2.6276432 -4.5512116 7.9140359 G(3)= -0.0634282 -0.1098609 0.0421193
Unit cell volume ucvol= 5.6786185E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.12016
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 10, image: 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 -9.8156302314667 -9.816E+00 1.016E-03 1.655E+01 3.770E-04 3.770E-04
ETOT 2 -9.8444083388633 -2.878E-02 6.828E-07 1.709E+00 2.709E-04 1.061E-04
ETOT 3 -9.8477713800488 -3.363E-03 2.767E-05 5.952E-03 1.256E-05 1.187E-04
ETOT 4 -9.8477796912816 -8.311E-06 3.281E-08 1.390E-04 6.705E-06 1.120E-04
ETOT 5 -9.8477799270723 -2.358E-07 2.348E-09 3.558E-06 7.845E-07 1.112E-04
ETOT 6 -9.8477799343485 -7.276E-09 6.778E-11 2.962E-08 2.548E-07 1.109E-04
ETOT 7 -9.8477799344111 -6.265E-11 1.099E-12 3.377E-10 9.174E-08 1.108E-04
ETOT 8 -9.8477799344119 -7.336E-13 4.858E-15 8.594E-12 2.295E-08 1.108E-04
At SCF step 8, forces are converged :
for the second time, max diff in force= 2.295E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.23825844E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.23825844E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.30556188E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 10, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.2552865, 0.0000000, 7.9140359, ]
- [ -2.6276432, 4.5512116, 7.9140359, ]
- [ -2.6276432, -4.5512116, 7.9140359, ]
lattice_lengths: [ 9.50000, 9.50000, 9.50000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 5.6786185E+02
convergence: {deltae: -7.336E-13, res2: 8.594E-12, residm: 4.858E-15, diffor: 2.295E-08, }
etotal : -9.84777993E+00
entropy : 0.00000000E+00
fermie : 1.07286628E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -9.23825844E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -9.23825844E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.30556188E-03, ]
pressure_GPa: -1.0992E+01
xred :
- [ 2.4989E-01, 2.4989E-01, 2.4989E-01, Bi]
- [ -2.4989E-01, -2.4989E-01, -2.4989E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 1.11490725E-20, 1.95058781E-21, 1.10814447E-04, ]
- [ -1.11490725E-20, -1.95058781E-21, -1.10814447E-04, ]
force_length_stats: {min: 1.10814447E-04, max: 1.10814447E-04, mean: 1.10814447E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.96261534
2 2.00000 0.96261534
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.116E-16; max= 48.582E-16
reduced coordinates (array xred) for 2 atoms
0.249889900727 0.249889900727 0.249889900727
-0.249889900727 -0.249889900727 -0.249889900727
rms dE/dt= 8.7699E-04; max dE/dt= 8.7699E-04; dE/dt below (all hartree)
1 -0.000876989513 -0.000876989513 -0.000876989513
2 0.000876989513 0.000876989513 0.000876989513
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.13956230140074
2 0.00000000000000 -0.00000000000000 -3.13956230140074
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00011081444739
2 -0.00000000000000 -0.00000000000000 -0.00011081444739
frms,max,avg= 6.3978751E-05 1.1081445E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00569830751637
2 -0.00000000000000 -0.00000000000000 -0.00569830751637
frms,max,avg= 3.2899194E-03 5.6983075E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.500000000000 9.500000000000 9.500000000000 bohr
= 5.027183481605 5.027183481605 5.027183481605 angstroms
Fermi (or HOMO) energy (hartree) = 0.10729 Average Vxc (hartree)= -0.29608
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32324 -0.07408 -0.01304 0.10521 0.11381 0.21169
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 1.02058 0.36662 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 10, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.00384408514026E+00
hartree : 2.42628026424664E-01
xc : -2.43754844027605E+00
Ewald energy : -1.07954136958672E+01
psp_core : 1.22546410134548E+00
local_psp : -1.65839611967731E+00
non_local_psp : 5.76118321267493E-01
internal : -9.84330372164268E+00
'-kT*entropy' : -4.47621276919712E-03
total_energy : -9.84777993441187E+00
total_energy_eV : -2.67971719964087E+02
band_energy : -7.67155024299349E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.23825844E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.23825844E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.30556188E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0992E+01 GPa]
- sigma(1 1)= -2.71798901E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.71798901E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.84109503E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.5318805 0.0000000 8.3305641 G(1)= 0.1205136 0.0000000 0.0400133
R(2)= -2.7659403 4.7907490 8.3305641 G(2)= -0.0602568 0.1043678 0.0400133
R(3)= -2.7659403 -4.7907490 8.3305641 G(3)= -0.0602568 -0.1043678 0.0400133
Unit cell volume ucvol= 6.6232611E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.01415
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 10, image: 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 -9.4202782202865 -9.420E+00 2.646E-04 2.132E+01 6.955E-04 6.955E-04
ETOT 2 -9.4587099257056 -3.843E-02 4.622E-09 2.499E+00 7.678E-04 1.463E-03
ETOT 3 -9.4637979101289 -5.088E-03 7.428E-05 1.450E-02 2.380E-04 1.701E-03
ETOT 4 -9.4638192428175 -2.133E-05 8.005E-08 7.359E-05 2.104E-05 1.722E-03
ETOT 5 -9.4638193148989 -7.208E-08 7.128E-10 3.044E-06 9.415E-07 1.723E-03
ETOT 6 -9.4638193180224 -3.123E-09 4.544E-11 2.443E-08 2.938E-07 1.724E-03
ETOT 7 -9.4638193180583 -3.587E-11 4.421E-13 1.503E-10 1.732E-08 1.724E-03
ETOT 8 -9.4638193180584 -1.368E-13 9.395E-16 8.308E-12 1.208E-08 1.724E-03
At SCF step 8, forces are converged :
for the second time, max diff in force= 1.208E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.85788382E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.85788382E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.43255324E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 10, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.5318805, 0.0000000, 8.3305641, ]
- [ -2.7659403, 4.7907490, 8.3305641, ]
- [ -2.7659403, -4.7907490, 8.3305641, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 6.6232611E+02
convergence: {deltae: -1.368E-13, res2: 8.308E-12, residm: 9.395E-16, diffor: 1.208E-08, }
etotal : -9.46381932E+00
entropy : 0.00000000E+00
fermie : 1.04526667E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.85788382E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.85788382E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.43255324E-04, ]
pressure_GPa: -7.0104E+00
xred :
- [ 2.4959E-01, 2.4959E-01, 2.4959E-01, Bi]
- [ -2.4959E-01, -2.4959E-01, -2.4959E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 6.16356907E-19, -1.07794263E-19, 1.72360220E-03, ]
- [ -6.16356907E-19, 1.07794263E-19, -1.72360220E-03, ]
force_length_stats: {min: 1.72360220E-03, max: 1.72360220E-03, mean: 1.72360220E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.96186529
2 2.00000 0.96186529
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.331E-17; max= 93.954E-17
reduced coordinates (array xred) for 2 atoms
0.249590482385 0.249590482385 0.249590482385
-0.249590482385 -0.249590482385 -0.249590482385
rms dE/dt= 1.4359E-02; max dE/dt= 1.4359E-02; dE/dt below (all hartree)
1 -0.014358578632 -0.014358578632 -0.014358578632
2 0.014358578632 0.014358578632 0.014358578632
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 3.30084260478565
2 -0.00000000000000 -0.00000000000000 -3.30084260478565
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 0.00172360220431
2 -0.00000000000000 0.00000000000000 -0.00172360220431
frms,max,avg= 9.9512220E-04 1.7236022E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 0.08863118146803
2 -0.00000000000000 0.00000000000000 -0.08863118146803
frms,max,avg= 5.1171236E-02 8.8631181E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = 0.10453 Average Vxc (hartree)= -0.28191
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32262 -0.11128 -0.03528 0.07087 0.07694 0.17886
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.08228 2.13152 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 10, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.97043181560085E+00
hartree : 2.67233220261696E-01
xc : -2.33653521309410E+00
Ewald energy : -1.02556070691646E+01
psp_core : 1.05068228389108E+00
local_psp : -1.77517554189365E+00
non_local_psp : 6.17158164691094E-01
internal : -9.46181233970762E+00
'-kT*entropy' : -2.00697835078380E-03
total_energy : -9.46381931805840E+00
total_energy_eV : -2.57523620245371E+02
band_energy : -6.94755228192484E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.85788382E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.85788382E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.43255324E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.0104E+00 GPa]
- sigma(1 1)= 5.46608200E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.46608200E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.00989186E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.7162765 0.0000000 8.6082496 G(1)= 0.1166260 0.0000000 0.0387225
R(2)= -2.8581383 4.9504407 8.6082496 G(2)= -0.0583130 0.1010011 0.0387225
R(3)= -2.8581383 -4.9504407 8.6082496 G(3)= -0.0583130 -0.1010011 0.0387225
Unit cell volume ucvol= 7.3079101E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.94918
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 10, image: 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 -9.3914369042892 -9.391E+00 3.525E-04 2.246E+01 5.149E-04 5.149E-04
ETOT 2 -9.4349265252321 -4.349E-02 7.511E-09 2.785E+00 4.686E-04 4.626E-05
ETOT 3 -9.4409315489874 -6.005E-03 8.336E-05 2.269E-02 4.791E-05 1.649E-06
ETOT 4 -9.4409667801442 -3.523E-05 1.331E-07 1.195E-04 7.656E-06 9.305E-06
ETOT 5 -9.4409668752651 -9.512E-08 4.441E-10 6.510E-06 4.833E-07 9.788E-06
ETOT 6 -9.4409668816825 -6.417E-09 5.677E-11 4.394E-08 2.211E-07 1.001E-05
ETOT 7 -9.4409668817453 -6.283E-11 4.318E-13 3.314E-10 2.412E-08 1.003E-05
ETOT 8 -9.4409668817456 -3.197E-13 1.821E-15 1.742E-11 1.546E-08 1.005E-05
At SCF step 8, forces are converged :
for the second time, max diff in force= 1.546E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.46180623E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.46180623E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.16407634E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 10, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.7162765, 0.0000000, 8.6082496, ]
- [ -2.8581383, 4.9504407, 8.6082496, ]
- [ -2.8581383, -4.9504407, 8.6082496, ]
lattice_lengths: [ 10.33333, 10.33333, 10.33333, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 7.3079101E+02
convergence: {deltae: -3.197E-13, res2: 1.742E-11, residm: 1.821E-15, diffor: 1.546E-08, }
etotal : -9.44096688E+00
entropy : 0.00000000E+00
fermie : 7.85500883E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.46180623E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.46180623E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.16407634E-04, ]
pressure_GPa: -8.9123E+00
xred :
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Bi]
- [ -2.5000E-01, -2.5000E-01, -2.5000E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -2.80182178E-21, -1.92944330E-21, 1.00485500E-05, ]
- [ 2.80182178E-21, 1.92944330E-21, -1.00485500E-05, ]
force_length_stats: {min: 1.00485500E-05, max: 1.00485500E-05, mean: 1.00485500E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92588105
2 2.00000 0.92588105
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 82.735E-17; max= 18.207E-16
reduced coordinates (array xred) for 2 atoms
0.249997137100 0.249997137100 0.249997137100
-0.249997137100 -0.249997137100 -0.249997137100
rms dE/dt= 8.6500E-05; max dE/dt= 8.6500E-05; dE/dt below (all hartree)
1 -0.000086500427 -0.000086500427 -0.000086500427
2 0.000086500427 0.000086500427 0.000086500427
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.41642798143691
2 0.00000000000000 -0.00000000000000 -3.41642798143691
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00001004855004
2 0.00000000000000 0.00000000000000 -0.00001004855004
frms,max,avg= 5.8015331E-06 1.0048550E-05 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.00051671717537
2 0.00000000000000 0.00000000000000 -0.00051671717537
frms,max,avg= 2.9832680E-04 5.1671718E-04 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.333333333333 10.333333333333 10.333333333333 bohr
= 5.468164488763 5.468164488763 5.468164488763 angstroms
Fermi (or HOMO) energy (hartree) = 0.07855 Average Vxc (hartree)= -0.27230
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32418 -0.15355 -0.04769 0.05150 0.05459 0.15890
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.13452 2.14145 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 10, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 2.85406325923967E+00
hartree : 3.10089040567607E-01
xc : -2.28696936906860E+00
Ewald energy : -9.92481852537330E+00
psp_core : 9.52248050252063E-01
local_psp : -1.96102163635022E+00
non_local_psp : 6.15028888904305E-01
internal : -9.44138029182848E+00
'-kT*entropy' : 4.13410082846089E-04
total_energy : -9.44096688174563E+00
total_energy_eV : -2.56901773828728E+02
band_energy : -8.48521679161618E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.46180623E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.46180623E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.16407634E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.9123E+00 GPa]
- sigma(1 1)= 7.24288277E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.24288277E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.22511335E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.9006725 0.0000000 8.8859350 G(1)= 0.1129815 0.0000000 0.0375125
R(2)= -2.9503363 5.1101323 8.8859350 G(2)= -0.0564907 0.0978448 0.0375125
R(3)= -2.9503363 -5.1101323 8.8859350 G(3)= -0.0564907 -0.0978448 0.0375125
Unit cell volume ucvol= 8.0381859E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.88826
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 10, image: 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 -9.3589996412461 -9.359E+00 1.117E-03 2.351E+01 2.622E-04 2.622E-04
ETOT 2 -9.4070390012453 -4.804E-02 2.660E-08 3.121E+00 2.364E-04 2.576E-05
ETOT 3 -9.4141133531688 -7.074E-03 9.283E-05 3.298E-02 2.187E-05 3.895E-06
ETOT 4 -9.4141661723753 -5.282E-05 1.957E-07 2.314E-04 3.719E-06 1.763E-07
ETOT 5 -9.4141663713866 -1.990E-07 9.922E-10 1.181E-05 8.628E-08 9.007E-08
ETOT 6 -9.4141663837312 -1.234E-08 9.305E-11 1.093E-07 9.007E-08 1.998E-14
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.007E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.82694892E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.82694892E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.01574951E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 10, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9006725, 0.0000000, 8.8859350, ]
- [ -2.9503363, 5.1101323, 8.8859350, ]
- [ -2.9503363, -5.1101323, 8.8859350, ]
lattice_lengths: [ 10.66667, 10.66667, 10.66667, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.0381859E+02
convergence: {deltae: -1.234E-08, res2: 1.093E-07, residm: 9.305E-11, diffor: 9.007E-08, }
etotal : -9.41416638E+00
entropy : 0.00000000E+00
fermie : 5.55282817E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.82694892E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.82694892E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.01574951E-04, ]
pressure_GPa: -1.0464E+01
xred :
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Bi]
- [ -2.5000E-01, -2.5000E-01, -2.5000E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 9.55673059E-31, 8.75892806E-31, -1.99756923E-14, ]
- [ -9.55673059E-31, -8.75892806E-31, 1.99756923E-14, ]
force_length_stats: {min: 1.99756923E-14, max: 1.99756923E-14, mean: 1.99756923E-14, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92700476
2 2.00000 0.92700476
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.589E-12; max= 93.045E-12
reduced coordinates (array xred) for 2 atoms
0.249999996467 0.249999996467 0.249999996467
-0.249999996467 -0.249999996467 -0.249999996467
rms dE/dt= 1.7750E-13; max dE/dt= 1.7750E-13; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 -0.000000000000 -0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 3.52667567190880
2 0.00000000000000 0.00000000000000 -3.52667567190880
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000002
2 -0.00000000000000 -0.00000000000000 0.00000000000002
frms,max,avg= 1.1532971E-14 1.9975692E-14 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000103
2 -0.00000000000000 -0.00000000000000 0.00000000000103
frms,max,avg= 5.9304918E-13 1.0271913E-12 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.666666666667 10.666666666667 10.666666666667 bohr
= 5.644556891627 5.644556891627 5.644556891627 angstroms
Fermi (or HOMO) energy (hartree) = 0.05553 Average Vxc (hartree)= -0.26311
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32428 -0.18314 -0.05865 0.03538 0.03584 0.14088
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.11104 2.10350 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 10, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 2.75440901936812E+00
hartree : 3.54259213007850E-01
xc : -2.24247974734336E+00
Ewald energy : -9.61466794823052E+00
psp_core : 8.65735524446387E-01
local_psp : -2.14203676134720E+00
non_local_psp : 6.09046817221215E-01
internal : -9.41573388287750E+00
'-kT*entropy' : 1.56749914625055E-03
total_energy : -9.41416638373125E+00
total_energy_eV : -2.56172495189619E+02
band_energy : -9.88653276994398E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.82694892E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.82694892E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.01574951E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0464E+01 GPa]
- sigma(1 1)= 8.31716946E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.31716946E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.47568420E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.0850686 0.0000000 9.1636205 G(1)= 0.1095578 0.0000000 0.0363757
R(2)= -3.0425343 5.2698240 9.1636205 G(2)= -0.0547789 0.0948798 0.0363757
R(3)= -3.0425343 -5.2698240 9.1636205 G(3)= -0.0547789 -0.0948798 0.0363757
Unit cell volume ucvol= 8.8155605E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.83104
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 10, image: 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 -9.3440745486380 -9.344E+00 2.168E-03 2.413E+01 9.286E-04 9.286E-04
ETOT 2 -9.3956250295523 -5.155E-02 1.130E-07 3.413E+00 8.635E-04 6.508E-05
ETOT 3 -9.4037478576448 -8.123E-03 1.019E-04 4.346E-02 5.651E-05 8.574E-06
ETOT 4 -9.4038209906408 -7.313E-05 2.428E-07 4.403E-04 1.145E-05 2.877E-06
ETOT 5 -9.4038214439884 -4.533E-07 1.996E-09 1.713E-05 1.075E-06 3.952E-06
ETOT 6 -9.4038214614931 -1.750E-08 1.069E-10 1.406E-07 4.324E-07 4.384E-06
ETOT 7 -9.4038214616345 -1.415E-10 1.202E-12 2.134E-09 1.116E-07 4.496E-06
ETOT 8 -9.4038214616368 -2.245E-12 3.397E-14 2.541E-10 5.877E-08 4.555E-06
ETOT 9 -9.4038214616371 -3.499E-13 5.407E-15 2.252E-11 3.150E-08 4.586E-06
At SCF step 9, forces are converged :
for the second time, max diff in force= 3.150E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.11471998E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.11471998E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.40949519E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 10, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.0850686, 0.0000000, 9.1636205, ]
- [ -3.0425343, 5.2698240, 9.1636205, ]
- [ -3.0425343, -5.2698240, 9.1636205, ]
lattice_lengths: [ 11.00000, 11.00000, 11.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.8155605E+02
convergence: {deltae: -3.499E-13, res2: 2.252E-11, residm: 5.407E-15, diffor: 3.150E-08, }
etotal : -9.40382146E+00
entropy : 0.00000000E+00
fermie : 3.46371111E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.11471998E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.11471998E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.40949519E-04, ]
pressure_GPa: -1.1414E+01
xred :
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Bi]
- [ -2.5000E-01, -2.5000E-01, -2.5000E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -7.38184204E-22, -9.34831413E-22, 4.58628373E-06, ]
- [ 7.38184204E-22, 9.34831413E-22, -4.58628373E-06, ]
force_length_stats: {min: 4.58628373E-06, max: 4.58628373E-06, mean: 4.58628373E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.86993876
2 2.00000 0.86993876
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.417E-16; max= 54.075E-16
reduced coordinates (array xred) for 2 atoms
0.249997554356 0.249997554356 0.249997554356
-0.249997554356 -0.249997554356 -0.249997554356
rms dE/dt= 4.2027E-05; max dE/dt= 4.2027E-05; dE/dt below (all hartree)
1 -0.000042026964 -0.000042026964 -0.000042026964
2 0.000042026964 0.000042026964 0.000042026964
cartesian coordinates (angstrom) at end:
1 0.00000000000000 -0.00000000000000 3.63684875995681
2 -0.00000000000000 0.00000000000000 -3.63684875995681
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00000458628373
2 0.00000000000000 0.00000000000000 -0.00000458628373
frms,max,avg= 2.6478921E-06 4.5862837E-06 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.00023583617155
2 0.00000000000000 0.00000000000000 -0.00023583617155
frms,max,avg= 1.3616008E-04 2.3583617E-04 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 11.000000000000 11.000000000000 11.000000000000 bohr
= 5.820949294490 5.820949294490 5.820949294490 angstroms
Fermi (or HOMO) energy (hartree) = 0.03464 Average Vxc (hartree)= -0.25436
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.33021 -0.20264 -0.06809 0.01899 0.01924 0.12520
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 1.99013 1.98003 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 10, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 2.68759184148598E+00
hartree : 4.02560128479284E-01
xc : -2.20321324404227E+00
Ewald energy : -9.32331437278557E+00
psp_core : 7.89393150932443E-01
local_psp : -2.35064055854945E+00
non_local_psp : 5.91690095289523E-01
internal : -9.40593295919005E+00
'-kT*entropy' : 2.11149755291212E-03
total_energy : -9.40382146163714E+00
total_energy_eV : -2.55890995543514E+02
band_energy : -1.13347016536143E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.11471998E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.11471998E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.40949519E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1414E+01 GPa]
- sigma(1 1)= 9.16382101E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.16382101E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.59152816E+01 sigma(2 1)= 0.00000000E+00
------------------------------------------------------------
IMAGE STEEPEST DESCENT:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.088E-05 Hartree
Moving images of the cell...
================================================================================
IMAGE STEEPEST DESCENT - TIME STEP 11
================================================================================
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 1/ 6
--------------------------------------------------------------------------------
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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.23794
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= 3.912803 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/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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 126.750 126.749
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 11, image: 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 -10.679311976306 -1.068E+01 1.400E-03 6.620E+00 2.390E-03 2.390E-03
ETOT 2 -10.690860752625 -1.155E-02 3.419E-05 5.557E-01 2.873E-03 4.832E-04
ETOT 3 -10.691878719893 -1.018E-03 2.562E-05 4.354E-03 6.767E-04 1.160E-03
ETOT 4 -10.691883748077 -5.028E-06 2.129E-06 2.614E-05 3.354E-05 1.126E-03
ETOT 5 -10.691883767887 -1.981E-08 1.060E-06 4.796E-07 1.038E-05 1.116E-03
ETOT 6 -10.691883768230 -3.429E-10 1.096E-07 6.432E-09 2.442E-06 1.118E-03
ETOT 7 -10.691883768236 -6.073E-12 5.076E-08 4.821E-10 2.066E-07 1.119E-03
ETOT 8 -10.691883768236 -5.791E-13 5.775E-09 1.004E-11 1.294E-08 1.119E-03
ETOT 9 -10.691883768236 1.776E-15 2.679E-09 1.464E-13 8.432E-09 1.119E-03
At SCF step 9, forces are converged :
for the second time, max diff in force= 8.432E-09 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.29169540E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.29169540E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.12175325E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 11, image: 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: 1.776E-15, res2: 1.464E-13, residm: 2.679E-09, diffor: 8.432E-09, }
etotal : -1.06918838E+01
entropy : 0.00000000E+00
fermie : 5.34013834E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.29169540E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.29169540E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.12175325E-03, ]
pressure_GPa: -2.3342E+01
xred :
- [ 2.4428E-01, 2.4428E-01, 2.4428E-01, Bi]
- [ -2.4428E-01, -2.4428E-01, -2.4428E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -1.79570475E-19, -6.66900966E-20, 1.11859776E-03, ]
- [ 1.79570475E-19, 6.66900966E-20, -1.11859776E-03, ]
force_length_stats: {min: 1.11859776E-03, max: 1.11859776E-03, mean: 1.11859776E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.19057995
2 2.00000 1.19057995
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.330E-11; max= 26.788E-10
reduced coordinates (array xred) for 2 atoms
0.244282186545 0.244282186545 0.244282186545
-0.244282186545 -0.244282186545 -0.244282186545
rms dE/dt= 8.3867E-03; max dE/dt= 8.3867E-03; dE/dt below (all hartree)
1 -0.008386695282 -0.008386695282 -0.008386695282
2 0.008386695282 0.008386695282 0.008386695282
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 2.90757619084308
2 0.00000000000000 -0.00000000000000 -2.90757619084308
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00111859775767
2 0.00000000000000 0.00000000000000 -0.00111859775767
frms,max,avg= 6.4582272E-04 1.1185978E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.05752060458162
2 0.00000000000000 0.00000000000000 -0.05752060458162
frms,max,avg= 3.3209537E-02 5.7520605E-02 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
Fermi (or HOMO) energy (hartree) = 0.05340 Average Vxc (hartree)= -0.30670
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.33729 -0.18621 0.01728 0.01728 0.04023 0.11098
occupation numbers for kpt# 1
2.00000 2.00000 2.06206 2.06206 1.87561 0.00026
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 11, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.75110112070207E+00
hartree : 3.41838525086057E-01
xc : -2.59966036411138E+00
Ewald energy : -1.13867976863159E+01
psp_core : 1.44126513565306E+00
local_psp : -1.79111917682783E+00
non_local_psp : 5.50004088307812E-01
internal : -1.06933683575061E+01
'-kT*entropy' : 1.48458926991170E-03
total_energy : -1.06918837682362E+01
total_energy_eV : -2.90940953403978E+02
band_energy : -1.19295436151537E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.29169540E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.29169540E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.12175325E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.3342E+01 GPa]
- sigma(1 1)= 1.85108038E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.85108038E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.30031145E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 2/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.2552865 0.0000000 7.9140359 G(1)= 0.1268564 0.0000000 0.0421193
R(2)= -2.6276432 4.5512116 7.9140359 G(2)= -0.0634282 0.1098609 0.0421193
R(3)= -2.6276432 -4.5512116 7.9140359 G(3)= -0.0634282 -0.1098609 0.0421193
Unit cell volume ucvol= 5.6786185E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.12016
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 11, image: 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 -9.8156310661961 -9.816E+00 1.017E-03 1.655E+01 3.391E-04 3.391E-04
ETOT 2 -9.8444084945525 -2.878E-02 6.825E-07 1.709E+00 2.698E-04 6.933E-05
ETOT 3 -9.8477715754885 -3.363E-03 2.767E-05 5.952E-03 1.247E-06 7.058E-05
ETOT 4 -9.8477798846757 -8.309E-06 3.280E-08 1.391E-04 5.410E-06 6.517E-05
ETOT 5 -9.8477801205814 -2.359E-07 2.350E-09 3.567E-06 9.785E-07 6.419E-05
ETOT 6 -9.8477801278764 -7.295E-09 6.798E-11 2.970E-08 2.303E-07 6.396E-05
ETOT 7 -9.8477801279398 -6.338E-11 1.153E-12 3.344E-10 9.536E-08 6.386E-05
ETOT 8 -9.8477801279405 -7.248E-13 4.816E-15 8.386E-12 2.250E-08 6.384E-05
At SCF step 8, forces are converged :
for the second time, max diff in force= 2.250E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.23812344E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.23812344E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.30556107E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 11, image: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.2552865, 0.0000000, 7.9140359, ]
- [ -2.6276432, 4.5512116, 7.9140359, ]
- [ -2.6276432, -4.5512116, 7.9140359, ]
lattice_lengths: [ 9.50000, 9.50000, 9.50000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 5.6786185E+02
convergence: {deltae: -7.248E-13, res2: 8.386E-12, residm: 4.816E-15, diffor: 2.250E-08, }
etotal : -9.84778013E+00
entropy : 0.00000000E+00
fermie : 1.07286502E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -9.23812344E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -9.23812344E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.30556107E-03, ]
pressure_GPa: -1.0992E+01
xred :
- [ 2.4994E-01, 2.4994E-01, 2.4994E-01, Bi]
- [ -2.4994E-01, -2.4994E-01, -2.4994E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 2.11239748E-20, -8.87173061E-21, 6.38390937E-05, ]
- [ -2.11239748E-20, 8.87173061E-21, -6.38390937E-05, ]
force_length_stats: {min: 6.38390937E-05, max: 6.38390937E-05, mean: 6.38390937E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.96260917
2 2.00000 0.96260917
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.949E-16; max= 48.156E-16
reduced coordinates (array xred) for 2 atoms
0.249936574952 0.249936574952 0.249936574952
-0.249936574952 -0.249936574952 -0.249936574952
rms dE/dt= 5.0522E-04; max dE/dt= 5.0522E-04; dE/dt below (all hartree)
1 -0.000505224879 -0.000505224879 -0.000505224879
2 0.000505224879 0.000505224879 0.000505224879
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.14014870620016
2 0.00000000000000 -0.00000000000000 -3.14014870620016
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 0.00006383909374
2 -0.00000000000000 0.00000000000000 -0.00006383909374
frms,max,avg= 3.6857518E-05 6.3839094E-05 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 0.00328273791248
2 -0.00000000000000 0.00000000000000 -0.00328273791248
frms,max,avg= 1.8952896E-03 3.2827379E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.500000000000 9.500000000000 9.500000000000 bohr
= 5.027183481605 5.027183481605 5.027183481605 angstroms
Fermi (or HOMO) energy (hartree) = 0.10729 Average Vxc (hartree)= -0.29608
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32324 -0.07408 -0.01304 0.10521 0.11381 0.21169
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 1.02044 0.36669 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 11, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.00384370684533E+00
hartree : 2.42626868079336E-01
xc : -2.43754817692350E+00
Ewald energy : -1.07954156653878E+01
psp_core : 1.22546410134548E+00
local_psp : -1.65839286489952E+00
non_local_psp : 5.76118204348861E-01
internal : -9.84330382659179E+00
'-kT*entropy' : -4.47630134876075E-03
total_energy : -9.84778012794055E+00
total_energy_eV : -2.67971725230270E+02
band_energy : -7.67154233560638E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.23812344E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.23812344E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.30556107E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0992E+01 GPa]
- sigma(1 1)= -2.71794929E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.71794929E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.84109265E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 3/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.5318805 0.0000000 8.3305641 G(1)= 0.1205136 0.0000000 0.0400133
R(2)= -2.7659403 4.7907490 8.3305641 G(2)= -0.0602568 0.1043678 0.0400133
R(3)= -2.7659403 -4.7907490 8.3305641 G(3)= -0.0602568 -0.1043678 0.0400133
Unit cell volume ucvol= 6.6232611E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 2.01415
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 11, image: 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 -9.4202794575412 -9.420E+00 2.578E-04 2.133E+01 1.230E-03 1.230E-03
ETOT 2 -9.4587207952722 -3.844E-02 4.621E-09 2.498E+00 1.520E-04 1.078E-03
ETOT 3 -9.4638072947719 -5.086E-03 7.425E-05 1.449E-02 9.554E-05 1.174E-03
ETOT 4 -9.4638286290328 -2.133E-05 7.987E-08 7.281E-05 5.621E-06 1.179E-03
ETOT 5 -9.4638286997727 -7.074E-08 6.946E-10 3.062E-06 6.997E-08 1.179E-03
ETOT 6 -9.4638287029130 -3.140E-09 4.560E-11 2.491E-08 2.215E-08 1.179E-03
At SCF step 6, forces are converged :
for the second time, max diff in force= 2.215E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.85844714E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.85844714E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.43239592E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 11, image: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.5318805, 0.0000000, 8.3305641, ]
- [ -2.7659403, 4.7907490, 8.3305641, ]
- [ -2.7659403, -4.7907490, 8.3305641, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 6.6232611E+02
convergence: {deltae: -3.140E-09, res2: 2.491E-08, residm: 4.560E-11, diffor: 2.215E-08, }
etotal : -9.46382870E+00
entropy : 0.00000000E+00
fermie : 1.04525758E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.85844714E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.85844714E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.43239592E-04, ]
pressure_GPa: -7.0113E+00
xred :
- [ 2.5028E-01, 2.5028E-01, 2.5028E-01, Bi]
- [ -2.5028E-01, -2.5028E-01, -2.5028E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -3.90816777E-20, 2.42375163E-19, -1.17919765E-03, ]
- [ 3.90816777E-20, -2.42375163E-19, 1.17919765E-03, ]
force_length_stats: {min: 1.17919765E-03, max: 1.17919765E-03, mean: 1.17919765E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.96186355
2 2.00000 0.96186355
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.919E-12; max= 45.600E-12
reduced coordinates (array xred) for 2 atoms
0.250280152451 0.250280152451 0.250280152451
-0.250280152451 -0.250280152451 -0.250280152451
rms dE/dt= 9.8234E-03; max dE/dt= 9.8234E-03; dE/dt below (all hartree)
1 0.009823381562 0.009823381562 0.009823381562
2 -0.009823381562 -0.009823381562 -0.009823381562
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 3.30996351481759
2 -0.00000000000000 -0.00000000000000 -3.30996351481759
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -0.00117919764532
2 0.00000000000000 -0.00000000000000 0.00117919764532
frms,max,avg= 6.8081008E-04 1.1791976E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 -0.06063677583399
2 0.00000000000000 -0.00000000000000 0.06063677583399
frms,max,avg= 3.5008659E-02 6.0636776E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
Fermi (or HOMO) energy (hartree) = 0.10453 Average Vxc (hartree)= -0.28191
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32262 -0.11128 -0.03528 0.07090 0.07691 0.17886
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.08253 2.13136 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 11, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.97042213935005E+00
hartree : 2.67226716597005E-01
xc : -2.33653415015964E+00
Ewald energy : -1.02556276799858E+01
psp_core : 1.05068228389108E+00
local_psp : -1.77514323585773E+00
non_local_psp : 6.17151798645805E-01
internal : -9.46182212751926E+00
'-kT*entropy' : -2.00657539374590E-03
total_energy : -9.46382870291301E+00
total_energy_eV : -2.57523875620252E+02
band_energy : -6.94751950626773E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.85844714E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.85844714E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.43239592E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.0113E+00 GPa]
- sigma(1 1)= 5.46773934E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.46773934E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.00984558E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 4/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.7162765 0.0000000 8.6082496 G(1)= 0.1166260 0.0000000 0.0387225
R(2)= -2.8581383 4.9504407 8.6082496 G(2)= -0.0583130 0.1010011 0.0387225
R(3)= -2.8581383 -4.9504407 8.6082496 G(3)= -0.0583130 -0.1010011 0.0387225
Unit cell volume ucvol= 7.3079101E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.94918
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 11, image: 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 -9.3914368266028 -9.391E+00 3.525E-04 2.246E+01 5.245E-04 5.245E-04
ETOT 2 -9.4349265341445 -4.349E-02 7.511E-09 2.785E+00 4.660E-04 5.852E-05
ETOT 3 -9.4409315496007 -6.005E-03 8.336E-05 2.269E-02 4.663E-05 1.189E-05
ETOT 4 -9.4409667808027 -3.523E-05 1.331E-07 1.195E-04 7.521E-06 4.373E-06
ETOT 5 -9.4409668759125 -9.511E-08 4.440E-10 6.510E-06 4.918E-07 3.882E-06
ETOT 6 -9.4409668823302 -6.418E-09 5.677E-11 4.394E-08 2.199E-07 3.662E-06
ETOT 7 -9.4409668823930 -6.282E-11 4.319E-13 3.300E-10 2.431E-08 3.637E-06
ETOT 8 -9.4409668823934 -3.357E-13 1.821E-15 1.720E-11 1.542E-08 3.622E-06
At SCF step 8, forces are converged :
for the second time, max diff in force= 1.542E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.46180625E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.46180625E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.16407634E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 11, image: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.7162765, 0.0000000, 8.6082496, ]
- [ -2.8581383, 4.9504407, 8.6082496, ]
- [ -2.8581383, -4.9504407, 8.6082496, ]
lattice_lengths: [ 10.33333, 10.33333, 10.33333, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 7.3079101E+02
convergence: {deltae: -3.357E-13, res2: 1.720E-11, residm: 1.821E-15, diffor: 1.542E-08, }
etotal : -9.44096688E+00
entropy : 0.00000000E+00
fermie : 7.85500881E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.46180625E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.46180625E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.16407634E-04, ]
pressure_GPa: -8.9123E+00
xred :
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Bi]
- [ -2.5000E-01, -2.5000E-01, -2.5000E-01, Bi]
cartesian_forces: # hartree/bohr
- [ -4.03552904E-22, 1.07329327E-22, -3.62197631E-06, ]
- [ 4.03552904E-22, -1.07329327E-22, 3.62197631E-06, ]
force_length_stats: {min: 3.62197631E-06, max: 3.62197631E-06, mean: 3.62197631E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92588105
2 2.00000 0.92588105
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 81.968E-17; max= 18.209E-16
reduced coordinates (array xred) for 2 atoms
0.250001028154 0.250001028154 0.250001028154
-0.250001028154 -0.250001028154 -0.250001028154
rms dE/dt= 3.1179E-05; max dE/dt= 3.1179E-05; dE/dt below (all hartree)
1 0.000031178876 0.000031178876 0.000031178876
2 -0.000031178876 -0.000031178876 -0.000031178876
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 0.00000000000000 3.41648115607354
2 0.00000000000000 -0.00000000000000 -3.41648115607354
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -0.00000362197631
2 0.00000000000000 -0.00000000000000 0.00000362197631
frms,max,avg= 2.0911490E-06 3.6219763E-06 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 -0.00018624949444
2 0.00000000000000 -0.00000000000000 0.00018624949444
frms,max,avg= 1.0753120E-04 1.8624949E-04 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.333333333333 10.333333333333 10.333333333333 bohr
= 5.468164488763 5.468164488763 5.468164488763 angstroms
Fermi (or HOMO) energy (hartree) = 0.07855 Average Vxc (hartree)= -0.27230
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32418 -0.15355 -0.04769 0.05150 0.05459 0.15890
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.13452 2.14145 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 11, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 2.85406325816392E+00
hartree : 3.10089039882016E-01
xc : -2.28696936892116E+00
Ewald energy : -9.92481852696936E+00
psp_core : 9.52248050252063E-01
local_psp : -1.96102163369975E+00
non_local_psp : 6.15028888655881E-01
internal : -9.44138029263639E+00
'-kT*entropy' : 4.13410243016211E-04
total_energy : -9.44096688239337E+00
total_energy_eV : -2.56901773846354E+02
band_energy : -8.48521678946832E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.46180625E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.46180625E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.16407634E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -8.9123E+00 GPa]
- sigma(1 1)= 7.24288284E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.24288284E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.22511335E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 5/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.9006725 0.0000000 8.8859350 G(1)= 0.1129815 0.0000000 0.0375125
R(2)= -2.9503363 5.1101323 8.8859350 G(2)= -0.0564907 0.0978448 0.0375125
R(3)= -2.9503363 -5.1101323 8.8859350 G(3)= -0.0564907 -0.0978448 0.0375125
Unit cell volume ucvol= 8.0381859E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.88826
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 11, image: 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 -9.3589996412460 -9.359E+00 1.117E-03 2.351E+01 2.622E-04 2.622E-04
ETOT 2 -9.4070390012453 -4.804E-02 2.660E-08 3.121E+00 2.364E-04 2.576E-05
ETOT 3 -9.4141133531688 -7.074E-03 9.283E-05 3.298E-02 2.187E-05 3.895E-06
ETOT 4 -9.4141661723753 -5.282E-05 1.957E-07 2.314E-04 3.719E-06 1.763E-07
ETOT 5 -9.4141663713867 -1.990E-07 9.922E-10 1.181E-05 8.628E-08 9.007E-08
ETOT 6 -9.4141663837312 -1.234E-08 9.305E-11 1.093E-07 9.007E-08 4.388E-16
At SCF step 6, forces are converged :
for the second time, max diff in force= 9.007E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.82694892E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.82694892E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.01574951E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 11, image: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9006725, 0.0000000, 8.8859350, ]
- [ -2.9503363, 5.1101323, 8.8859350, ]
- [ -2.9503363, -5.1101323, 8.8859350, ]
lattice_lengths: [ 10.66667, 10.66667, 10.66667, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.0381859E+02
convergence: {deltae: -1.234E-08, res2: 1.093E-07, residm: 9.305E-11, diffor: 9.007E-08, }
etotal : -9.41416638E+00
entropy : 0.00000000E+00
fermie : 5.55282817E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.82694892E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.82694892E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.01574951E-04, ]
pressure_GPa: -1.0464E+01
xred :
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Bi]
- [ -2.5000E-01, -2.5000E-01, -2.5000E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 9.73657181E-34, -1.45575225E-33, 4.38816335E-16, ]
- [ -9.73657181E-34, 1.45575225E-33, -4.38816335E-16, ]
force_length_stats: {min: 4.38816335E-16, max: 4.38816335E-16, mean: 4.38816335E-16, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.92700476
2 2.00000 0.92700476
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.589E-12; max= 93.045E-12
reduced coordinates (array xred) for 2 atoms
0.249999996466 0.249999996466 0.249999996466
-0.249999996466 -0.249999996466 -0.249999996466
rms dE/dt= 3.8993E-15; max dE/dt= 3.8993E-15; dE/dt below (all hartree)
1 -0.000000000000 -0.000000000000 -0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 -0.00000000000000 3.52667567190870
2 0.00000000000000 0.00000000000000 -3.52667567190870
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 0.00000000000000
2 -0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 2.5335073E-16 4.3881633E-16 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 0.00000000000002
2 -0.00000000000000 0.00000000000000 -0.00000000000002
frms,max,avg= 1.3027817E-14 2.2564841E-14 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.666666666667 10.666666666667 10.666666666667 bohr
= 5.644556891627 5.644556891627 5.644556891627 angstroms
Fermi (or HOMO) energy (hartree) = 0.05553 Average Vxc (hartree)= -0.26311
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.32428 -0.18314 -0.05865 0.03538 0.03584 0.14088
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.11104 2.10350 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 11, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 2.75440901936808E+00
hartree : 3.54259213007843E-01
xc : -2.24247974734330E+00
Ewald energy : -9.61466794823052E+00
psp_core : 8.65735524446387E-01
local_psp : -2.14203676134717E+00
non_local_psp : 6.09046817221208E-01
internal : -9.41573388287748E+00
'-kT*entropy' : 1.56749914625029E-03
total_energy : -9.41416638373122E+00
total_energy_eV : -2.56172495189618E+02
band_energy : -9.88653276994416E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.82694892E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.82694892E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.01574951E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0464E+01 GPa]
- sigma(1 1)= 8.31716946E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.31716946E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.47568420E+01 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
IMAGE STEEPEST DESCENT - CELL # 6/ 6
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.0850686 0.0000000 9.1636205 G(1)= 0.1095578 0.0000000 0.0363757
R(2)= -3.0425343 5.2698240 9.1636205 G(2)= -0.0547789 0.0948798 0.0363757
R(3)= -3.0425343 -5.2698240 9.1636205 G(3)= -0.0547789 -0.0948798 0.0363757
Unit cell volume ucvol= 8.8155605E+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= 16 16 16
ecut(hartree)= 3.125 => boxcut(ratio)= 1.83104
--- 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 127.000 127.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 11, image: 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 -9.3440744662331 -9.344E+00 2.168E-03 2.413E+01 9.317E-04 9.317E-04
ETOT 2 -9.3956250365725 -5.155E-02 1.130E-07 3.413E+00 8.634E-04 6.831E-05
ETOT 3 -9.4037478578287 -8.123E-03 1.019E-04 4.346E-02 5.657E-05 1.174E-05
ETOT 4 -9.4038209909386 -7.313E-05 2.428E-07 4.403E-04 1.145E-05 2.829E-07
ETOT 5 -9.4038214442666 -4.533E-07 1.996E-09 1.713E-05 1.095E-06 8.118E-07
ETOT 6 -9.4038214617713 -1.750E-08 1.069E-10 1.406E-07 4.336E-07 1.245E-06
ETOT 7 -9.4038214619128 -1.415E-10 1.198E-12 2.126E-09 1.113E-07 1.357E-06
ETOT 8 -9.4038214619150 -2.254E-12 3.346E-14 2.525E-10 5.841E-08 1.415E-06
ETOT 9 -9.4038214619153 -3.109E-13 5.332E-15 2.248E-11 3.135E-08 1.446E-06
At SCF step 9, forces are converged :
for the second time, max diff in force= 3.135E-08 < toldff= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.11471999E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.11471999E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.40949520E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 11, image: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.0850686, 0.0000000, 9.1636205, ]
- [ -3.0425343, 5.2698240, 9.1636205, ]
- [ -3.0425343, -5.2698240, 9.1636205, ]
lattice_lengths: [ 11.00000, 11.00000, 11.00000, ]
lattice_angles: [ 57.250, 57.250, 57.250, ] # degrees, (23, 13, 12)
lattice_volume: 8.8155605E+02
convergence: {deltae: -3.109E-13, res2: 2.248E-11, residm: 5.332E-15, diffor: 3.135E-08, }
etotal : -9.40382146E+00
entropy : 0.00000000E+00
fermie : 3.46371110E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.11471999E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.11471999E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.40949520E-04, ]
pressure_GPa: -1.1414E+01
xred :
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Bi]
- [ -2.5000E-01, -2.5000E-01, -2.5000E-01, Bi]
cartesian_forces: # hartree/bohr
- [ 1.14434537E-22, 3.68000818E-22, 1.44649373E-06, ]
- [ -1.14434537E-22, -3.68000818E-22, -1.44649373E-06, ]
force_length_stats: {min: 1.44649373E-06, max: 1.44649373E-06, mean: 1.44649373E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.86993876
2 2.00000 0.86993876
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.283E-16; max= 53.316E-16
reduced coordinates (array xred) for 2 atoms
0.249999222650 0.249999222650 0.249999222650
-0.249999222650 -0.249999222650 -0.249999222650
rms dE/dt= 1.3255E-05; max dE/dt= 1.3255E-05; dE/dt below (all hartree)
1 -0.000013255120 -0.000013255120 -0.000013255120
2 0.000013255120 0.000013255120 0.000013255120
cartesian coordinates (angstrom) at end:
1 0.00000000000000 -0.00000000000000 3.63687302952501
2 -0.00000000000000 0.00000000000000 -3.63687302952501
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000144649373
2 -0.00000000000000 -0.00000000000000 -0.00000144649373
frms,max,avg= 8.3513354E-07 1.4464937E-06 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00007438169182
2 -0.00000000000000 -0.00000000000000 -0.00007438169182
frms,max,avg= 4.2944290E-05 7.4381692E-05 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 11.000000000000 11.000000000000 11.000000000000 bohr
= 5.820949294490 5.820949294490 5.820949294490 angstroms
Fermi (or HOMO) energy (hartree) = 0.03464 Average Vxc (hartree)= -0.25436
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 6, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.33021 -0.20264 -0.06809 0.01899 0.01924 0.12520
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 1.99013 1.98003 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 11, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 2.68759184070634E+00
hartree : 4.02560127687720E-01
xc : -2.20321324386025E+00
Ewald energy : -9.32331437391481E+00
psp_core : 7.89393150932443E-01
local_psp : -2.35064055598476E+00
non_local_psp : 5.91690094953237E-01
internal : -9.40593295948008E+00
'-kT*entropy' : 2.11149756473775E-03
total_energy : -9.40382146191534E+00
total_energy_eV : -2.55890995551085E+02
band_energy : -1.13347016534756E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.11471999E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.11471999E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.40949520E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1414E+01 GPa]
- sigma(1 1)= 9.16382104E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.16382104E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.59152817E+01 sigma(2 1)= 0.00000000E+00
================================================================================
At time step 11
IMAGE STEEPEST DESCENT has reached energy convergence
with Average[Abs(Etotal(t)-Etotal(t-dt))]= 6.879E-06<tolimg= 1.000E-05
================================================================================
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 9.0000000000E+00 9.0000000000E+00 9.0000000000E+00
acell_2img1 9.5000000000E+00 9.5000000000E+00 9.5000000000E+00
acell_3img1 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01
acell_4img1 1.0333333333E+01 1.0333333333E+01 1.0333333333E+01
acell_5img1 1.0666666667E+01 1.0666666667E+01 1.0666666667E+01
acell_6img1 1.1000000000E+01 1.1000000000E+01 1.1000000000E+01
amu 2.08980370E+02
chkdilatmx 0
chkprim 0
densfor_pred 1
dilatmx 1.25000000E+00
ecut 2.00000000E+00 Hartree
etotal1 -1.0691883768E+01
etotal_2img1 -9.8477801279E+00
etotal_3img1 -9.4638287029E+00
etotal_4img1 -9.4409668824E+00
etotal_5img1 -9.4141663837E+00
etotal_6img1 -9.4038214619E+00
fcart1 -1.7957047463E-19 -6.6690096570E-20 1.1185977577E-03
1.7957047463E-19 6.6690096570E-20 -1.1185977577E-03
fcart_2img1 2.1123974766E-20 -8.8717306114E-21 6.3839093741E-05
-2.1123974766E-20 8.8717306114E-21 -6.3839093741E-05
fcart_3img1 -3.9081677691E-20 2.4237516321E-19 -1.1791976453E-03
3.9081677691E-20 -2.4237516321E-19 1.1791976453E-03
fcart_4img1 -4.0355290359E-22 1.0732932740E-22 -3.6219763051E-06
4.0355290359E-22 -1.0732932740E-22 3.6219763051E-06
fcart_5img1 9.7365718142E-34 -1.4557522516E-33 4.3881633455E-16
-9.7365718142E-34 1.4557522516E-33 -4.3881633455E-16
fcart_6img1 1.1443453686E-22 3.6800081840E-22 1.4464937266E-06
-1.1443453686E-22 -3.6800081840E-22 -1.4464937266E-06
- fftalg 512
fxcartfactor 1.00000000E+01
imgmov 1
jdtset 1
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 1.91629962E+01
P mkmem 2
natom 2
nband 6
ndtset 1
ndynimage 6
ngfft 16 16 16
nimage 6
nkpt 2
nstep 20
nsym 12
ntimimage 15
ntypat 1
occ 2.000000 2.000000 2.062057 2.062057 1.875614 0.000261
2.000000 2.000000 2.000000 2.000000 2.000003 0.000000
occ_2img 2.000000 2.000000 2.000000 1.020442 0.366694 0.000000
2.000000 2.000000 2.000000 2.000290 2.023255 0.847409
occ_3img 2.000000 2.000000 2.000000 2.082526 2.131362 0.000002
2.000000 2.000000 2.000000 2.113284 1.265168 0.550250
occ_4img 2.000000 2.000000 2.000000 2.134520 2.141452 0.000000
2.000000 2.000000 2.000000 2.135360 1.424749 0.347901
occ_5img 2.000000 2.000000 2.000000 2.111044 2.103500 0.000000
2.000000 2.000000 2.000000 2.139845 1.552561 0.236079
occ_6img 2.000000 2.000000 2.000000 1.990129 1.980028 0.000000
2.000000 2.000000 2.000006 2.138996 1.707200 0.163745
occopt 4
optforces 1
prtden 0
prtebands 0
prteig 0
prtgsr 0
prtwf 0
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
spgroup 166
strten1 6.2916954049E-04 6.2916954049E-04 1.1217532499E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten_2img1 -9.2381234372E-05 -9.2381234372E-05 1.3055610742E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten_3img1 1.8584471390E-04 1.8584471390E-04 3.4323959226E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten_4img1 2.4618062543E-04 2.4618062543E-04 4.1640763447E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten_5img1 2.8269489167E-04 2.8269489167E-04 5.0157495092E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten_6img1 3.1147199889E-04 3.1147199889E-04 5.4094951990E-04
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
tolimg 1.00000000E-05 Hartree
tsmear 2.00000000E-02 Hartree
typat 1 1
wtk 0.25000 0.75000
xangst1 -1.9229722760E-17 1.0458026105E-17 2.9075761908E+00
1.9229722760E-17 -1.0458026105E-17 -2.9075761908E+00
xangst_2img1 -1.9006912139E-16 9.9913417165E-17 3.1401487062E+00
1.9006912139E-16 -9.9913417165E-17 -3.1401487062E+00
xangst_3img1 9.4394337978E-17 1.5795335464E-16 3.3099635148E+00
-9.4394337978E-17 -1.5795335464E-16 -3.3099635148E+00
xangst_4img1 -3.0133739729E-16 1.4452613861E-16 3.4164811561E+00
3.0133739729E-16 -1.4452613861E-16 -3.4164811561E+00
xangst_5img1 -7.4230309750E-17 -1.8447173045E-16 3.5266756719E+00
7.4230309750E-17 1.8447173045E-16 -3.5266756719E+00
xangst_6img1 5.5182866187E-17 -5.7261851123E-17 3.6368730295E+00
-5.5182866187E-17 5.7261851123E-17 -3.6368730295E+00
xcart1 -3.6338909629E-17 1.9762805229E-17 5.4945227112E+00
3.6338909629E-17 -1.9762805229E-17 -5.4945227112E+00
xcart_2img1 -3.5917858574E-16 1.8880899544E-16 5.9340210713E+00
3.5917858574E-16 -1.8880899544E-16 -5.9340210713E+00
xcart_3img1 1.7837944727E-16 2.9848858204E-16 6.2549245528E+00
-1.7837944727E-16 -2.9848858204E-16 -6.2549245528E+00
xcart_4img1 -5.6944515448E-16 2.7311482101E-16 6.4562137231E+00
5.6944515448E-16 -2.7311482101E-16 -6.4562137231E+00
xcart_5img1 -1.4027495619E-16 -3.4860104981E-16 6.6644511794E+00
1.4027495619E-16 3.4860104981E-16 -6.6644511794E+00
xcart_6img1 1.0428050432E-16 -1.0820921648E-16 6.8726940059E+00
-1.0428050432E-16 1.0820921648E-16 -6.8726940059E+00
xred1 2.4428218655E-01 2.4428218655E-01 2.4428218655E-01
-2.4428218655E-01 -2.4428218655E-01 -2.4428218655E-01
xred_2img1 2.4993657495E-01 2.4993657495E-01 2.4993657495E-01
-2.4993657495E-01 -2.4993657495E-01 -2.4993657495E-01
xred_3img1 2.5028015245E-01 2.5028015245E-01 2.5028015245E-01
-2.5028015245E-01 -2.5028015245E-01 -2.5028015245E-01
xred_4img1 2.5000102815E-01 2.5000102815E-01 2.5000102815E-01
-2.5000102815E-01 -2.5000102815E-01 -2.5000102815E-01
xred_5img1 2.4999999647E-01 2.4999999647E-01 2.4999999647E-01
-2.4999999647E-01 -2.4999999647E-01 -2.4999999647E-01
xred_6img1 2.4999922265E-01 2.4999922265E-01 2.4999922265E-01
-2.4999922265E-01 -2.4999922265E-01 -2.4999922265E-01
znucl 83.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- 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= 5.3 wall= 9.6
================================================================================
Calculation completed.
.Delivered 457 WARNINGs and 126 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5.3 wall= 9.6
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