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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 19h03 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorespfn_telast_1/telast_1.abi
- output file -> telast_1.abo
- root for input files -> telast_1i
- root for output files -> telast_1o
DATASET 1 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 8
mpw = 428 nfft = 9720 nkpt = 8
================================================================================
P This job should need less than 4.777 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.420 Mbytes ; DEN or POT disk file : 0.076 Mbytes.
================================================================================
DATASET 2 : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 8
mpw = 494 nfft = 9720 nkpt = 8
================================================================================
P This job should need less than 4.867 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.484 Mbytes ; DEN or POT disk file : 0.076 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.5000000000E+00 7.5000000000E+00 1.2263388000E+01 Bohr
amu 2.69815390E+01 3.09737620E+01
diemac 9.00000000E+00
dilatmx1 1.00000000E+00
dilatmx2 1.05000000E+00
ecut 6.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
getwfk1 0
getwfk2 -1
getxred1 0
getxred2 -1
iatfix 1 2
ionmov 2
ixc -1012
jdtset 1 2
kpt 0.00000000E+00 0.00000000E+00 1.25000000E-01
2.50000000E-01 0.00000000E+00 1.25000000E-01
5.00000000E-01 0.00000000E+00 1.25000000E-01
2.50000000E-01 2.50000000E-01 1.25000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
5.00000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 2.50000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
P mkmem 8
natfix 2
natom 4
nband 8
ndtset 2
ngfft 18 18 30
nkpt 8
nstep 40
nsym 12
ntime1 5
ntime2 14
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
optcell1 0
optcell2 2
optforces 1
rprim 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup 186
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 -1 -1 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
-1 -1 0 1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 1
0 -1 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
-0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 -0.0000000 0.0000000
tolmxf 1.00000000E-06
tolvrs 1.00000000E-18
typat 1 1 2 2
wtk 0.03125 0.18750 0.09375 0.18750 0.03125 0.18750
0.09375 0.18750
xangst -1.1457022644E+00 1.9844145322E+00 0.0000000000E+00
1.1457022644E+00 1.9844145322E+00 3.2447527148E+00
-1.1457022644E+00 1.9844145322E+00 2.4335645361E+00
1.1457022644E+00 1.9844145322E+00 5.6783172510E+00
xcart -2.1650635095E+00 3.7500000000E+00 0.0000000000E+00
2.1650635095E+00 3.7500000000E+00 6.1316940000E+00
-2.1650635095E+00 3.7500000000E+00 4.5987705000E+00
2.1650635095E+00 3.7500000000E+00 1.0730464500E+01
xred 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7500000000E-01
6.6666666667E-01 3.3333333333E-01 8.7500000000E-01
znucl 13.00000 15.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 4, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 428, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.4951905 3.7500000 0.0000000 G(1)= 0.0769800 0.1333333 0.0000000
R(2)= -6.4951905 3.7500000 0.0000000 G(2)= -0.0769800 0.1333333 0.0000000
R(3)= 0.0000000 0.0000000 12.2633880 G(3)= 0.0000000 0.0000000 0.0815435
Unit cell volume ucvol= 5.9739781E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.000 => boxcut(ratio)= 2.18103
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
- Al ONCVPSP-3.3.0 r_core= 1.76802 1.76802 1.70587
- 13.00000 3.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 0.57439192
--- l ekb(1:nproj) -->
0 5.725870 0.726131
1 6.190420 0.914022
2 -4.229503 -0.925599
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/P.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/P.psp8
- P ONCVPSP-3.3.0 r_core= 1.46089 1.55067 1.70594
- 15.00000 5.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 7.03163490
--- l ekb(1:nproj) -->
0 6.795192 1.078292
1 3.452929 0.907117
2 -3.024864 -0.802189
pspatm: atomic psp has been read and splines computed
2.43392858E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 419.906 419.872
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: (1/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -18.594581260156 -1.859E+01 1.431E-02 1.007E+01 4.309E-04 4.309E-04
ETOT 2 -18.616306831034 -2.173E-02 2.071E-05 9.822E-01 1.438E-03 1.007E-03
ETOT 3 -18.618304430954 -1.998E-03 8.854E-06 1.012E-02 3.470E-04 6.603E-04
ETOT 4 -18.618315298516 -1.087E-05 9.806E-08 2.689E-04 4.356E-05 6.168E-04
ETOT 5 -18.618315444779 -1.463E-07 1.188E-09 5.811E-06 2.916E-05 6.459E-04
ETOT 6 -18.618315448735 -3.956E-09 1.002E-10 1.391E-07 8.914E-06 6.370E-04
ETOT 7 -18.618315448959 -2.231E-10 5.820E-12 3.455E-09 2.565E-06 6.396E-04
ETOT 8 -18.618315448961 -2.935E-12 9.232E-14 5.078E-11 5.068E-08 6.395E-04
ETOT 9 -18.618315448962 -8.882E-14 3.073E-15 4.872E-13 1.515E-08 6.395E-04
ETOT 10 -18.618315448962 -4.263E-14 8.140E-17 1.084E-14 2.927E-09 6.395E-04
ETOT 11 -18.618315448962 6.040E-14 5.114E-18 3.106E-16 2.301E-10 6.395E-04
ETOT 12 -18.618315448961 1.776E-14 1.558E-19 7.577E-18 7.610E-11 6.395E-04
ETOT 13 -18.618315448961 3.553E-15 9.065E-21 6.017E-20 2.984E-12 6.395E-04
At SCF step 13 vres2 = 6.02E-20 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.26633726E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.26633726E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.54871353E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.4951905, 3.7500000, 0.0000000, ]
- [ -6.4951905, 3.7500000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.2633880, ]
lattice_lengths: [ 7.50000, 7.50000, 12.26339, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.9739781E+02
convergence: {deltae: 3.553E-15, res2: 6.017E-20, residm: 9.065E-21, diffor: 2.984E-12, }
etotal : -1.86183154E+01
entropy : 0.00000000E+00
fermie : 1.24771042E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.26633726E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.26633726E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.54871353E-04, ]
pressure_GPa: -6.9447E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7500E-01, P]
- [ 6.6667E-01, 3.3333E-01, 8.7500E-01, P]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -6.39505081E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -6.39505081E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 6.39505081E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 6.39505081E-04, ]
force_length_stats: {min: 6.39505081E-04, max: 6.39505081E-04, mean: 6.39505081E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91469459
2 2.00000 0.91469459
3 2.00000 2.78372227
4 2.00000 2.78372227
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.16506350946110E+00 3.75000000000000E+00 0.00000000000000E+00
2.16506350946110E+00 3.75000000000000E+00 6.13169400000000E+00
-2.16506350946110E+00 3.75000000000000E+00 4.59877050000000E+00
2.16506350946110E+00 3.75000000000000E+00 1.07304645000000E+01
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 0.00000000000000E+00
6.66666666666667E-01 3.33333333333333E-01 5.00000000000000E-01
3.33333333333333E-01 6.66666666666667E-01 3.75000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 8.75000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.39505E-04 3.69218E-04 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -6.39505081254510E-04
-0.00000000000000E+00 -0.00000000000000E+00 -6.39505081254510E-04
-0.00000000000000E+00 -0.00000000000000E+00 6.39505081254510E-04
-0.00000000000000E+00 -0.00000000000000E+00 6.39505081254510E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 7.84249893939558E-03
0.00000000000000E+00 -0.00000000000000E+00 7.84249893939558E-03
-0.00000000000000E+00 -0.00000000000000E+00 -7.84249893939558E-03
-0.00000000000000E+00 -0.00000000000000E+00 -7.84249893939558E-03
Total energy (etotal) [Ha]= -1.86183154489615E+01
--- Iteration: (2/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -18.618316191315 -1.862E+01 6.120E-12 1.409E-05 2.243E-05 6.171E-04
ETOT 2 -18.618316213155 -2.184E-08 1.101E-12 5.216E-07 3.546E-05 5.816E-04
ETOT 3 -18.618316214268 -1.114E-09 1.819E-11 2.072E-08 4.094E-06 5.857E-04
ETOT 4 -18.618316214299 -3.067E-11 2.107E-13 9.478E-10 1.847E-07 5.855E-04
ETOT 5 -18.618316214300 -1.155E-12 2.179E-14 2.909E-11 1.807E-07 5.853E-04
ETOT 6 -18.618316214300 -7.105E-14 9.138E-17 4.616E-13 1.328E-08 5.854E-04
ETOT 7 -18.618316214300 -9.948E-14 5.783E-18 7.527E-15 2.610E-09 5.854E-04
ETOT 8 -18.618316214300 7.461E-14 1.465E-19 2.175E-16 4.350E-10 5.854E-04
ETOT 9 -18.618316214300 4.619E-14 5.333E-21 8.940E-18 6.790E-11 5.854E-04
ETOT 10 -18.618316214300 -4.974E-14 1.601E-22 1.322E-20 1.060E-11 5.854E-04
At SCF step 10 vres2 = 1.32E-20 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.26502973E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.26502973E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.55131045E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.4951905, 3.7500000, 0.0000000, ]
- [ -6.4951905, 3.7500000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.2633880, ]
lattice_lengths: [ 7.50000, 7.50000, 12.26339, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.9739781E+02
convergence: {deltae: -4.974E-14, res2: 1.322E-20, residm: 1.601E-22, diffor: 1.060E-11, }
etotal : -1.86183162E+01
entropy : 0.00000000E+00
fermie : 1.24753226E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.26502973E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.26502973E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.55131045E-04, ]
pressure_GPa: -6.9447E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7505E-01, P]
- [ 6.6667E-01, 3.3333E-01, 8.7505E-01, P]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -5.85355855E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -5.85355855E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 5.85355855E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 5.85355855E-04, ]
force_length_stats: {min: 5.85355855E-04, max: 5.85355855E-04, mean: 5.85355855E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91470129
2 2.00000 0.91470129
3 2.00000 2.78373614
4 2.00000 2.78373614
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.16506350946110E+00 3.75000000000000E+00 0.00000000000000E+00
2.16506350946110E+00 3.75000000000000E+00 6.13169400000000E+00
-2.16506350946110E+00 3.75000000000000E+00 4.59941000508125E+00
2.16506350946110E+00 3.75000000000000E+00 1.07311040050813E+01
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 0.00000000000000E+00
6.66666666666667E-01 3.33333333333333E-01 5.00000000000000E-01
3.33333333333333E-01 6.66666666666667E-01 3.75052147504528E-01
6.66666666666667E-01 3.33333333333333E-01 8.75052147504528E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.85356E-04 3.37955E-04 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -5.85355854829384E-04
-0.00000000000000E+00 -0.00000000000000E+00 -5.85355854829384E-04
-0.00000000000000E+00 -0.00000000000000E+00 5.85355854829384E-04
-0.00000000000000E+00 -0.00000000000000E+00 5.85355854829384E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 7.17844596584441E-03
0.00000000000000E+00 -0.00000000000000E+00 7.17844596584441E-03
-0.00000000000000E+00 -0.00000000000000E+00 -7.17844596584441E-03
-0.00000000000000E+00 -0.00000000000000E+00 -7.17844596584441E-03
Total energy (etotal) [Ha]= -1.86183162143002E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.65339E-07
Relative =-4.11068E-08
--- Iteration: (3/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -18.618317432284 -1.862E+01 7.169E-10 1.629E-03 2.407E-04 3.447E-04
ETOT 2 -18.618319956592 -2.524E-06 1.297E-10 6.021E-05 3.808E-04 3.614E-05
ETOT 3 -18.618320085226 -1.286E-07 2.113E-09 2.397E-06 4.405E-05 7.911E-06
ETOT 4 -18.618320088764 -3.537E-09 2.450E-11 1.099E-07 1.984E-06 5.927E-06
ETOT 5 -18.618320088910 -1.467E-10 2.519E-12 3.368E-09 1.948E-06 3.980E-06
ETOT 6 -18.618320088914 -3.286E-12 1.054E-14 5.349E-11 1.417E-07 4.121E-06
ETOT 7 -18.618320088914 -1.776E-14 6.762E-16 8.680E-13 2.826E-08 4.150E-06
ETOT 8 -18.618320088914 5.329E-14 1.720E-17 2.490E-14 4.736E-09 4.145E-06
ETOT 9 -18.618320088914 -1.030E-13 6.282E-19 1.007E-15 7.473E-10 4.146E-06
ETOT 10 -18.618320088914 -7.105E-15 1.893E-20 1.489E-18 1.174E-10 4.145E-06
ETOT 11 -18.618320088914 9.237E-14 1.023E-22 2.119E-20 1.379E-11 4.145E-06
At SCF step 11 vres2 = 2.12E-20 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.25086118E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.25086118E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.57903440E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.4951905, 3.7500000, 0.0000000, ]
- [ -6.4951905, 3.7500000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.2633880, ]
lattice_lengths: [ 7.50000, 7.50000, 12.26339, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.9739781E+02
convergence: {deltae: 9.237E-14, res2: 2.119E-20, residm: 1.023E-22, diffor: 1.379E-11, }
etotal : -1.86183201E+01
entropy : 0.00000000E+00
fermie : 1.24560433E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.25086118E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.25086118E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.57903440E-04, ]
pressure_GPa: -6.9441E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7562E-01, P]
- [ 6.6667E-01, 3.3333E-01, 8.7562E-01, P]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -4.14540716E-06, ]
- [ -0.00000000E+00, -0.00000000E+00, -4.14540716E-06, ]
- [ -0.00000000E+00, -0.00000000E+00, 4.14540716E-06, ]
- [ -0.00000000E+00, -0.00000000E+00, 4.14540716E-06, ]
force_length_stats: {min: 4.14540716E-06, max: 4.14540716E-06, mean: 4.14540716E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91477622
2 2.00000 0.91477622
3 2.00000 2.78385331
4 2.00000 2.78385331
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.16506350946110E+00 3.75000000000000E+00 0.00000000000000E+00
2.16506350946110E+00 3.75000000000000E+00 6.13169400000000E+00
-2.16506350946110E+00 3.75000000000000E+00 4.60632308709957E+00
2.16506350946110E+00 3.75000000000000E+00 1.07380170870996E+01
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 0.00000000000000E+00
6.66666666666667E-01 3.33333333333333E-01 5.00000000000000E-01
3.33333333333333E-01 6.66666666666667E-01 3.75615864645200E-01
6.66666666666667E-01 3.33333333333333E-01 8.75615864645200E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.14541E-06 2.39335E-06 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -4.14540715535821E-06
-0.00000000000000E+00 -0.00000000000000E+00 -4.14540715535821E-06
-0.00000000000000E+00 -0.00000000000000E+00 4.14540715535820E-06
-0.00000000000000E+00 -0.00000000000000E+00 4.14540715535820E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 5.08367363641340E-05
0.00000000000000E+00 -0.00000000000000E+00 5.08367363641340E-05
-0.00000000000000E+00 -0.00000000000000E+00 -5.08367363641339E-05
-0.00000000000000E+00 -0.00000000000000E+00 -5.08367363641339E-05
Total energy (etotal) [Ha]= -1.86183200889136E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.87461E-06
Relative =-2.08108E-07
--- Iteration: (4/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -18.618320087590 -1.862E+01 3.658E-14 8.350E-08 1.682E-06 2.463E-06
ETOT 2 -18.618320087720 -1.294E-10 6.602E-15 3.099E-09 2.723E-06 2.605E-07
ETOT 3 -18.618320087726 -6.647E-12 1.080E-13 1.232E-10 3.146E-07 5.418E-08
ETOT 4 -18.618320087726 -2.487E-13 1.253E-15 5.623E-12 1.423E-08 3.995E-08
ETOT 5 -18.618320087726 1.670E-13 1.295E-16 1.723E-13 1.387E-08 2.608E-08
ETOT 6 -18.618320087726 -4.619E-14 5.378E-19 2.757E-15 1.006E-09 2.709E-08
ETOT 7 -18.618320087726 -5.329E-14 3.481E-20 4.515E-17 2.042E-10 2.729E-08
ETOT 8 -18.618320087726 4.263E-14 8.955E-22 1.297E-18 3.408E-11 2.726E-08
ETOT 9 -18.618320087726 1.066E-14 3.257E-23 5.339E-20 5.317E-12 2.726E-08
At SCF step 9 vres2 = 5.34E-20 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.25075990E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.25075990E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.57922984E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.4951905, 3.7500000, 0.0000000, ]
- [ -6.4951905, 3.7500000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.2633880, ]
lattice_lengths: [ 7.50000, 7.50000, 12.26339, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.9739781E+02
convergence: {deltae: 1.066E-14, res2: 5.339E-20, residm: 3.257E-23, diffor: 5.317E-12, }
etotal : -1.86183201E+01
entropy : 0.00000000E+00
fermie : 1.24559057E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.25075990E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.25075990E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.57922984E-04, ]
pressure_GPa: -6.9441E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7562E-01, P]
- [ 6.6667E-01, 3.3333E-01, 8.7562E-01, P]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -2.72640146E-08, ]
- [ -0.00000000E+00, -0.00000000E+00, -2.72640146E-08, ]
- [ -0.00000000E+00, -0.00000000E+00, 2.72640146E-08, ]
- [ -0.00000000E+00, -0.00000000E+00, 2.72640146E-08, ]
force_length_stats: {min: 2.72640146E-08, max: 2.72640146E-08, mean: 2.72640146E-08, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91477677
2 2.00000 0.91477677
3 2.00000 2.78385393
4 2.00000 2.78385393
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.16506350946110E+00 3.75000000000000E+00 0.00000000000000E+00
2.16506350946110E+00 3.75000000000000E+00 6.13169400000000E+00
-2.16506350946110E+00 3.75000000000000E+00 4.60637239374879E+00
2.16506350946110E+00 3.75000000000000E+00 1.07380663937488E+01
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 0.00000000000000E+00
6.66666666666667E-01 3.33333333333333E-01 5.00000000000000E-01
3.33333333333333E-01 6.66666666666667E-01 3.75619885283642E-01
6.66666666666667E-01 3.33333333333333E-01 8.75619885283642E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.72640E-08 1.57409E-08 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -2.72640146068820E-08
-0.00000000000000E+00 -0.00000000000000E+00 -2.72640146068786E-08
-0.00000000000000E+00 -0.00000000000000E+00 2.72640146068786E-08
-0.00000000000000E+00 -0.00000000000000E+00 2.72640146068786E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 3.34349189561862E-07
0.00000000000000E+00 -0.00000000000000E+00 3.34349189561820E-07
-0.00000000000000E+00 -0.00000000000000E+00 -3.34349189561820E-07
-0.00000000000000E+00 -0.00000000000000E+00 -3.34349189561820E-07
Total energy (etotal) [Ha]= -1.86183200877263E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 1.18731E-09
Relative = 6.37709E-11
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 2.7264E-08 < tolmxf= 1.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.267E-24; max= 32.570E-24
reduced coordinates (array xred) for 4 atoms
0.333333333333 0.666666666667 0.000000000000
0.666666666667 0.333333333333 0.500000000000
0.333333333333 0.666666666667 0.375619885284
0.666666666667 0.333333333333 0.875619885284
rms dE/dt= 9.7572E-05; max dE/dt= 1.6933E-04; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000169332887
2 0.000000000000 0.000000000000 0.000169332887
3 0.000000000000 0.000000000000 0.000168664189
4 0.000000000000 0.000000000000 0.000168664189
cartesian coordinates (angstrom) at end:
1 -1.14570226435669 1.98441453221250 0.00000000000000
2 1.14570226435669 1.98441453221250 3.24475271484805
3 -1.14570226435669 1.98441453221250 2.43758728505002
4 1.14570226435669 1.98441453221250 5.68233999989807
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000002726401
2 -0.00000000000000 -0.00000000000000 -0.00000002726401
3 -0.00000000000000 -0.00000000000000 0.00000002726401
4 -0.00000000000000 -0.00000000000000 0.00000002726401
frms,max,avg= 1.5740886E-08 2.7264015E-08 0.000E+00 0.000E+00 -1.378E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000140197188
2 -0.00000000000000 -0.00000000000000 -0.00000140197188
3 -0.00000000000000 -0.00000000000000 0.00000140197188
4 -0.00000000000000 -0.00000000000000 0.00000140197188
frms,max,avg= 8.0942884E-07 1.4019719E-06 0.000E+00 0.000E+00 -7.086E-04 e/A
length scales= 7.500000000000 7.500000000000 12.263388000000 bohr
= 3.968829064425 3.968829064425 6.489505429696 angstroms
prteigrs : about to open file telast_1o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.12456 Average Vxc (hartree)= -0.32881
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= 0.0000 0.0000 0.1250 (reduced coord)
-0.26794 -0.21601 -0.06043 0.09528 0.09528 0.11087 0.12456 0.12456
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 6.53203912684844E+00
hartree : 1.94073921495652E+00
xc : -6.24980318264765E+00
Ewald energy : -1.69354477572291E+01
psp_core : 4.07421743822202E-01
local_psp : -7.27634843585520E+00
non_local_psp : 2.96307920237848E+00
total_energy : -1.86183200877263E+01
total_energy_eV : -5.06630254735469E+02
band_energy : -4.55057639711309E-01
...
rms coord change= 2.5307E-04 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000619885284
4 0.000000000000 0.000000000000 0.000619885284
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.25075990E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.25075990E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.57922984E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.9441E+00 GPa]
- sigma(1 1)= 6.62196314E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.62196314E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.58835491E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 4, nkpt: 8, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 494, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 2, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
find_getdtset : getxred/=0, take data from output of dataset with index 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.4951905 3.7500000 0.0000000 G(1)= 0.0769800 0.1333333 0.0000000
R(2)= -6.4951905 3.7500000 0.0000000 G(2)= -0.0769800 0.1333333 0.0000000
R(3)= 0.0000000 0.0000000 12.2633880 G(3)= 0.0000000 0.0000000 0.0815435
Unit cell volume ucvol= 5.9739781E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 30
ecut(hartree)= 6.615 => boxcut(ratio)= 2.07717
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.psp8
- Al ONCVPSP-3.3.0 r_core= 1.76802 1.76802 1.70587
- 13.00000 3.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 0.57439192
--- l ekb(1:nproj) -->
0 5.725870 0.726131
1 6.190420 0.914022
2 -4.229503 -0.925599
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/P.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/P.psp8
- P ONCVPSP-3.3.0 r_core= 1.46089 1.55067 1.70594
- 15.00000 5.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 7.03163490
--- l ekb(1:nproj) -->
0 6.795192 1.078292
1 3.452929 0.907117
2 -3.024864 -0.802189
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file telast_1o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 485.938 485.925
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/14) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -18.618320087726 -1.862E+01 1.385E-26 5.031E-20 2.726E-08 2.726E-08
At SCF step 1 vres2 = 5.03E-20 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.25075990E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.25075990E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.57922984E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.4951905, 3.7500000, 0.0000000, ]
- [ -6.4951905, 3.7500000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.2633880, ]
lattice_lengths: [ 7.50000, 7.50000, 12.26339, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.9739781E+02
convergence: {deltae: -1.862E+01, res2: 5.031E-20, residm: 1.385E-26, diffor: 2.726E-08, }
etotal : -1.86183201E+01
entropy : 0.00000000E+00
fermie : 1.24559057E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.25075990E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.25075990E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.57922984E-04, ]
pressure_GPa: -6.9441E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7562E-01, P]
- [ 6.6667E-01, 3.3333E-01, 8.7562E-01, P]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -2.72621559E-08, ]
- [ -0.00000000E+00, -0.00000000E+00, -2.72621559E-08, ]
- [ -0.00000000E+00, -0.00000000E+00, 2.72621559E-08, ]
- [ -0.00000000E+00, -0.00000000E+00, 2.72621559E-08, ]
force_length_stats: {min: 2.72621559E-08, max: 2.72621559E-08, mean: 2.72621559E-08, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91477677
2 2.00000 0.91477677
3 2.00000 2.78385393
4 2.00000 2.78385393
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.16506350946110E+00 3.75000000000000E+00 0.00000000000000E+00
2.16506350946110E+00 3.75000000000000E+00 6.13169400000000E+00
-2.16506350946110E+00 3.75000000000000E+00 4.60637239374879E+00
2.16506350946110E+00 3.75000000000000E+00 1.07380663937488E+01
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 0.00000000000000E+00
6.66666666666667E-01 3.33333333333333E-01 5.00000000000000E-01
3.33333333333333E-01 6.66666666666667E-01 3.75619885283642E-01
6.66666666666667E-01 3.33333333333333E-01 8.75619885283642E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.72622E-08 1.57398E-08 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -2.72621558761308E-08
-0.00000000000000E+00 -0.00000000000000E+00 -2.72621558761291E-08
-0.00000000000000E+00 -0.00000000000000E+00 2.72621558761274E-08
-0.00000000000000E+00 -0.00000000000000E+00 2.72621558761274E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 3.34326395225472E-07
0.00000000000000E+00 -0.00000000000000E+00 3.34326395225452E-07
-0.00000000000000E+00 -0.00000000000000E+00 -3.34326395225431E-07
-0.00000000000000E+00 -0.00000000000000E+00 -3.34326395225431E-07
Scale of Primitive Cell (acell) [bohr]
7.50000000000000E+00 7.50000000000000E+00 1.22633880000000E+01
Real space primitive translations (rprimd) [bohr]
6.49519052838329E+00 3.75000000000000E+00 0.00000000000000E+00
-6.49519052838329E+00 3.75000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.22633880000000E+01
Unitary Cell Volume (ucvol) [Bohr^3]= 5.97397811876170E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
7.50000000000000E+00 7.50000000000000E+00 1.22633880000000E+01
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
2.25075990118991E-04 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 2.25075990118992E-04 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 2.57922984317097E-04
Total energy (etotal) [Ha]= -1.86183200877264E+01
--- Iteration: ( 2/14) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -18.620612382219 -1.862E+01 1.503E-06 2.580E-01 1.091E-05 1.089E-05
ETOT 2 -18.620986307379 -3.739E-04 5.199E-09 2.345E-02 1.441E-04 1.332E-04
ETOT 3 -18.621026902969 -4.060E-05 1.907E-07 1.458E-03 2.721E-05 1.060E-04
ETOT 4 -18.621028206943 -1.304E-06 3.995E-09 1.431E-05 3.751E-06 1.098E-04
ETOT 5 -18.621028214121 -7.178E-09 2.107E-11 1.086E-07 8.898E-07 1.106E-04
ETOT 6 -18.621028214204 -8.239E-11 2.905E-13 9.383E-10 1.313E-07 1.108E-04
ETOT 7 -18.621028214205 -8.278E-13 7.804E-15 1.537E-11 6.631E-08 1.108E-04
ETOT 8 -18.621028214205 -3.553E-14 5.876E-16 3.994E-13 2.346E-08 1.108E-04
ETOT 9 -18.621028214205 -5.329E-14 1.131E-17 7.415E-15 1.884E-09 1.108E-04
ETOT 10 -18.621028214205 -6.040E-14 1.155E-19 2.010E-16 3.338E-10 1.108E-04
ETOT 11 -18.621028214205 8.527E-14 2.621E-21 6.036E-18 2.033E-12 1.108E-04
ETOT 12 -18.621028214205 -1.421E-14 3.721E-23 1.575E-20 6.644E-13 1.108E-04
At SCF step 12 vres2 = 1.57E-20 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.88454442E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.88454442E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.00031817E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.4513332, 3.7246790, 0.0000000, ]
- [ -6.4513332, 3.7246790, 0.0000000, ]
- [ 0.0000000, 0.0000000, 12.1684977, ]
lattice_lengths: [ 7.44936, 7.44936, 12.16850, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.8479719E+02
convergence: {deltae: -1.421E-14, res2: 1.575E-20, residm: 3.721E-23, diffor: 6.644E-13, }
etotal : -1.86210282E+01
entropy : 0.00000000E+00
fermie : 1.31053378E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.88454442E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.88454442E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.00031817E-04, ]
pressure_GPa: -5.6581E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7562E-01, P]
- [ 6.6667E-01, 3.3333E-01, 8.7562E-01, P]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -1.10819316E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.10819316E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.10819316E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.10819316E-04, ]
force_length_stats: {min: 1.10819316E-04, max: 1.10819316E-04, mean: 1.10819316E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.90591679
2 2.00000 0.90591679
3 2.00000 2.82130215
4 2.00000 2.82130215
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.15044439506922E+00 3.72467895111161E+00 0.00000000000000E+00
2.15044439506922E+00 3.72467895111161E+00 6.08424885553802E+00
-2.15044439506922E+00 3.72467895111161E+00 4.57072974135985E+00
2.15044439506922E+00 3.72467895111161E+00 1.06549785968979E+01
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 0.00000000000000E+00
6.66666666666667E-01 3.33333333333333E-01 5.00000000000000E-01
3.33333333333333E-01 6.66666666666667E-01 3.75619887506694E-01
6.66666666666667E-01 3.33333333333333E-01 8.75619887506694E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.10819E-04 6.39816E-05 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -1.10819316074079E-04
-0.00000000000000E+00 -0.00000000000000E+00 -1.10819316074079E-04
-0.00000000000000E+00 -0.00000000000000E+00 1.10819316074079E-04
-0.00000000000000E+00 -0.00000000000000E+00 1.10819316074079E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 1.34850459399044E-03
0.00000000000000E+00 -0.00000000000000E+00 1.34850459399044E-03
-0.00000000000000E+00 -0.00000000000000E+00 -1.34850459399044E-03
-0.00000000000000E+00 -0.00000000000000E+00 -1.34850459399044E-03
Scale of Primitive Cell (acell) [bohr]
7.44935790222323E+00 7.44935790222323E+00 1.21684977110760E+01
Real space primitive translations (rprimd) [bohr]
6.45133318520767E+00 3.72467895111161E+00 0.00000000000000E+00
-6.45133318520767E+00 3.72467895111161E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.21684977110760E+01
Unitary Cell Volume (ucvol) [Bohr^3]= 5.84797189954013E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
7.44935790222323E+00 7.44935790222323E+00 1.21684977110760E+01
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.88454441934327E-04 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.88454441934328E-04 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 2.00031817288747E-04
Total energy (etotal) [Ha]= -1.86210282142047E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.70813E-03
Relative =-1.45444E-04
--- Iteration: ( 3/14) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -18.620395113105 -1.862E+01 9.908E-03 3.593E+00 1.450E-04 2.558E-04
ETOT 2 -18.625373181703 -4.978E-03 4.200E-08 2.675E-01 2.159E-04 4.717E-04
ETOT 3 -18.625795988679 -4.228E-04 1.903E-06 1.631E-02 6.805E-05 4.037E-04
ETOT 4 -18.625809982700 -1.399E-05 5.181E-08 1.403E-04 2.163E-05 4.253E-04
ETOT 5 -18.625810049870 -6.717E-08 2.439E-10 8.583E-07 1.551E-06 4.237E-04
ETOT 6 -18.625810050436 -5.665E-10 1.651E-12 9.881E-09 2.189E-06 4.259E-04
ETOT 7 -18.625810050446 -9.187E-12 2.327E-13 2.881E-10 6.753E-07 4.252E-04
ETOT 8 -18.625810050446 -4.903E-13 1.487E-14 3.011E-12 1.672E-07 4.254E-04
ETOT 9 -18.625810050446 -5.329E-14 2.343E-17 4.330E-14 1.508E-09 4.254E-04
ETOT 10 -18.625810050446 -6.395E-14 2.017E-19 1.066E-15 5.942E-10 4.254E-04
ETOT 11 -18.625810050446 4.974E-14 8.078E-21 3.085E-17 4.785E-11 4.254E-04
ETOT 12 -18.625810050446 7.461E-14 3.354E-22 1.214E-18 9.307E-12 4.254E-04
ETOT 13 -18.625810050446 -1.243E-13 6.935E-24 3.688E-21 1.101E-12 4.254E-04
At SCF step 13 vres2 = 3.69E-21 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.39970905E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.39970905E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.19456506E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.2744758, 3.6225703, 0.0000000, ]
- [ -6.2744758, 3.6225703, 0.0000000, ]
- [ 0.0000000, 0.0000000, 11.8139166, ]
lattice_lengths: [ 7.24514, 7.24514, 11.81392, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3705426E+02
convergence: {deltae: -1.243E-13, res2: 3.688E-21, residm: 6.935E-24, diffor: 1.101E-12, }
etotal : -1.86258101E+01
entropy : 0.00000000E+00
fermie : 1.58359077E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.39970905E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.39970905E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.19456506E-05, ]
pressure_GPa: 6.8590E-01
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7566E-01, P]
- [ 6.6667E-01, 3.3333E-01, 8.7566E-01, P]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -4.25409742E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -4.25409742E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 4.25409742E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 4.25409742E-04, ]
force_length_stats: {min: 4.25409742E-04, max: 4.25409742E-04, mean: 4.25409742E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91832880
2 2.00000 0.91832880
3 2.00000 2.85654582
4 2.00000 2.85654582
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.09149193396900E+00 3.62257029325479E+00 0.00000000000000E+00
2.09149193396900E+00 3.62257029325479E+00 5.90695830178881E+00
-2.09149193396900E+00 3.62257029325479E+00 4.43806047508582E+00
2.09149193396900E+00 3.62257029325479E+00 1.03450187768746E+01
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 0.00000000000000E+00
6.66666666666667E-01 3.33333333333333E-01 5.00000000000000E-01
3.33333333333333E-01 6.66666666666667E-01 3.75663772143256E-01
6.66666666666667E-01 3.33333333333333E-01 8.75663772143256E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.25410E-04 2.45610E-04 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -4.25409742377248E-04
-0.00000000000000E+00 -0.00000000000000E+00 -4.25409742377248E-04
-0.00000000000000E+00 -0.00000000000000E+00 4.25409742377248E-04
-0.00000000000000E+00 -0.00000000000000E+00 4.25409742377248E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 5.02575521879426E-03
0.00000000000000E+00 -0.00000000000000E+00 5.02575521879426E-03
-0.00000000000000E+00 -0.00000000000000E+00 -5.02575521879426E-03
-0.00000000000000E+00 -0.00000000000000E+00 -5.02575521879426E-03
Scale of Primitive Cell (acell) [bohr]
7.24514058650959E+00 7.24514058650959E+00 1.18139166035776E+01
Real space primitive translations (rprimd) [bohr]
6.27447580190699E+00 3.62257029325479E+00 0.00000000000000E+00
-6.27447580190699E+00 3.62257029325479E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.18139166035776E+01
Unitary Cell Volume (ucvol) [Bohr^3]= 5.37054260913142E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
7.24514058650959E+00 7.24514058650959E+00 1.18139166035776E+01
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.39970905483387E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.39970905483376E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -4.19456506275877E-05
Total energy (etotal) [Ha]= -1.86258100504462E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.78184E-03
Relative =-2.56765E-04
--- Iteration: ( 4/14) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -18.625793678800 -1.863E+01 1.787E-09 3.885E-02 4.284E-05 3.826E-04
ETOT 2 -18.625847789618 -5.411E-05 4.726E-10 2.903E-03 2.013E-04 1.812E-04
ETOT 3 -18.625852418689 -4.629E-06 2.096E-08 1.804E-04 2.769E-05 2.089E-04
ETOT 4 -18.625852575632 -1.569E-07 5.685E-10 1.756E-06 8.536E-07 2.081E-04
ETOT 5 -18.625852576495 -8.628E-10 2.977E-12 1.315E-08 1.737E-06 2.063E-04
ETOT 6 -18.625852576505 -1.053E-11 2.497E-13 3.932E-10 5.589E-07 2.069E-04
ETOT 7 -18.625852576506 -5.862E-13 1.436E-14 6.494E-12 1.664E-07 2.067E-04
ETOT 8 -18.625852576506 8.171E-14 1.192E-16 2.415E-14 9.161E-09 2.067E-04
ETOT 9 -18.625852576506 -2.132E-14 6.782E-19 3.275E-16 8.788E-10 2.067E-04
ETOT 10 -18.625852576506 -1.208E-13 4.568E-21 1.091E-17 3.665E-11 2.067E-04
ETOT 11 -18.625852576506 8.527E-14 2.016E-22 2.553E-19 3.321E-12 2.067E-04
At SCF step 11 vres2 = 2.55E-19 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.55753314E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.55753314E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -7.65222386E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.2908835, 3.6320433, 0.0000000, ]
- [ -6.2908835, 3.6320433, 0.0000000, ]
- [ 0.0000000, 0.0000000, 11.8548195, ]
lattice_lengths: [ 7.26409, 7.26409, 11.85482, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.4173589E+02
convergence: {deltae: 8.527E-14, res2: 2.553E-19, residm: 2.016E-22, diffor: 3.321E-12, }
etotal : -1.86258526E+01
entropy : 0.00000000E+00
fermie : 1.55492149E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.55753314E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.55753314E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -7.65222386E-06, ]
pressure_GPa: -2.3045E-01
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7569E-01, P]
- [ 6.6667E-01, 3.3333E-01, 8.7569E-01, P]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -2.06742072E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -2.06742072E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 2.06742072E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 2.06742072E-04, ]
force_length_stats: {min: 2.06742072E-04, max: 2.06742072E-04, mean: 2.06742072E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.90107151
2 2.00000 0.90107151
3 2.00000 2.86882662
4 2.00000 2.86882662
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.09696118265684E+00 3.63204330986136E+00 0.00000000000000E+00
2.09696118265684E+00 3.63204330986136E+00 5.92740976257752E+00
-2.09696118265684E+00 3.63204330986136E+00 4.45373962567437E+00
2.09696118265684E+00 3.63204330986136E+00 1.03811493882519E+01
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 0.00000000000000E+00
6.66666666666667E-01 3.33333333333333E-01 5.00000000000000E-01
3.33333333333333E-01 6.66666666666667E-01 3.75690209051591E-01
6.66666666666667E-01 3.33333333333333E-01 8.75690209051590E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.06742E-04 1.19363E-04 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -2.06742071558979E-04
-0.00000000000000E+00 -0.00000000000000E+00 -2.06742071558979E-04
-0.00000000000000E+00 -0.00000000000000E+00 2.06742071558979E-04
-0.00000000000000E+00 -0.00000000000000E+00 2.06742071558979E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 2.45088994658838E-03
0.00000000000000E+00 -0.00000000000000E+00 2.45088994658838E-03
-0.00000000000000E+00 -0.00000000000000E+00 -2.45088994658838E-03
-0.00000000000000E+00 -0.00000000000000E+00 -2.45088994658838E-03
Scale of Primitive Cell (acell) [bohr]
7.26408661972273E+00 7.26408661972273E+00 1.18548195251550E+01
Real space primitive translations (rprimd) [bohr]
6.29088354797052E+00 3.63204330986136E+00 0.00000000000000E+00
-6.29088354797052E+00 3.63204330986136E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.18548195251550E+01
Unitary Cell Volume (ucvol) [Bohr^3]= 5.41735887995156E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
7.26408661972273E+00 7.26408661972273E+00 1.18548195251550E+01
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.55753314158374E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.55753314158380E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -7.65222385635644E-06
Total energy (etotal) [Ha]= -1.86258525765057E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.25261E-05
Relative =-2.28318E-06
--- Iteration: ( 5/14) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -18.625858508358 -1.863E+01 3.351E-06 1.926E-03 1.309E-05 1.937E-04
ETOT 2 -18.625861201462 -2.693E-06 2.743E-11 1.278E-04 1.348E-04 5.882E-05
ETOT 3 -18.625861409881 -2.084E-07 1.018E-09 7.594E-06 1.405E-05 7.287E-05
ETOT 4 -18.625861417021 -7.140E-09 2.493E-11 1.069E-07 1.342E-06 7.421E-05
ETOT 5 -18.625861417078 -5.657E-11 9.874E-13 2.229E-09 1.234E-06 7.298E-05
ETOT 6 -18.625861417080 -2.480E-12 7.654E-14 8.329E-11 4.062E-07 7.338E-05
ETOT 7 -18.625861417080 -5.684E-14 1.038E-15 8.088E-13 3.643E-08 7.335E-05
ETOT 8 -18.625861417080 -6.040E-14 3.164E-18 5.824E-15 2.806E-09 7.335E-05
ETOT 9 -18.625861417080 1.457E-13 7.402E-20 1.385E-16 3.466E-10 7.335E-05
ETOT 10 -18.625861417080 -1.315E-13 1.353E-21 2.789E-18 1.838E-11 7.335E-05
ETOT 11 -18.625861417080 8.882E-14 1.915E-23 2.685E-20 1.934E-12 7.335E-05
At SCF step 11 vres2 = 2.69E-20 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.78752386E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.78752386E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.10361440E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.2859119, 3.6291729, 0.0000000, ]
- [ -6.2859119, 3.6291729, 0.0000000, ]
- [ 0.0000000, 0.0000000, 11.8519295, ]
lattice_lengths: [ 7.25835, 7.25835, 11.85193, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.4074811E+02
convergence: {deltae: 8.882E-14, res2: 2.685E-20, residm: 1.915E-23, diffor: 1.934E-12, }
etotal : -1.86258614E+01
entropy : 0.00000000E+00
fermie : 1.56114476E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.78752386E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.78752386E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.10361440E-05, ]
pressure_GPa: -4.4513E-02
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7571E-01, P]
- [ 6.6667E-01, 3.3333E-01, 8.7571E-01, P]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -7.33456414E-05, ]
- [ -0.00000000E+00, -0.00000000E+00, -7.33456414E-05, ]
- [ -0.00000000E+00, -0.00000000E+00, 7.33456414E-05, ]
- [ -0.00000000E+00, -0.00000000E+00, 7.33456414E-05, ]
force_length_stats: {min: 7.33456414E-05, max: 7.33456414E-05, mean: 7.33456414E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.90039806
2 2.00000 0.90039806
3 2.00000 2.86620564
4 2.00000 2.86620564
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.09530396796376E+00 3.62917292981390E+00 0.00000000000000E+00
2.09530396796376E+00 3.62917292981390E+00 5.92596474011772E+00
-2.09530396796376E+00 3.62917292981390E+00 4.45284585239999E+00
2.09530396796376E+00 3.62917292981390E+00 1.03788105925177E+01
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 0.00000000000000E+00
6.66666666666667E-01 3.33333333333333E-01 5.00000000000000E-01
3.33333333333333E-01 6.66666666666667E-01 3.75706407958777E-01
6.66666666666667E-01 3.33333333333333E-01 8.75706407958777E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.33456E-05 4.23461E-05 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -7.33456413678862E-05
-0.00000000000000E+00 -0.00000000000000E+00 -7.33456413678862E-05
-0.00000000000000E+00 -0.00000000000000E+00 7.33456413678862E-05
-0.00000000000000E+00 -0.00000000000000E+00 7.33456413678862E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 8.69287369174826E-04
0.00000000000000E+00 -0.00000000000000E+00 8.69287369174826E-04
-0.00000000000000E+00 -0.00000000000000E+00 -8.69287369174826E-04
-0.00000000000000E+00 -0.00000000000000E+00 -8.69287369174826E-04
Scale of Primitive Cell (acell) [bohr]
7.25834585962779E+00 7.25834585962779E+00 1.18519294802354E+01
Real space primitive translations (rprimd) [bohr]
6.28591190389127E+00 3.62917292981390E+00 0.00000000000000E+00
-6.28591190389127E+00 3.62917292981390E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.18519294802354E+01
Unitary Cell Volume (ucvol) [Bohr^3]= 5.40748106461164E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
7.25834585962779E+00 7.25834585962779E+00 1.18519294802354E+01
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
7.78752386425469E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.78752386425567E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.10361439805695E-05
Total energy (etotal) [Ha]= -1.86258614170802E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.84057E-06
Relative =-4.74640E-07
--- Iteration: ( 6/14) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -18.625865269519 -1.863E+01 2.076E-07 1.463E-03 2.606E-05 4.729E-05
ETOT 2 -18.625867220594 -1.951E-06 1.624E-11 4.966E-05 2.703E-04 2.230E-04
ETOT 3 -18.625867298256 -7.766E-08 8.062E-10 3.920E-06 3.316E-05 1.898E-04
ETOT 4 -18.625867303221 -4.965E-09 3.475E-11 8.712E-08 2.277E-06 1.921E-04
ETOT 5 -18.625867303291 -7.034E-11 1.347E-12 3.094E-09 1.496E-06 1.936E-04
ETOT 6 -18.625867303295 -4.206E-12 7.305E-14 5.638E-11 4.125E-07 1.932E-04
ETOT 7 -18.625867303295 3.908E-14 2.085E-16 1.484E-12 1.263E-08 1.932E-04
ETOT 8 -18.625867303295 9.592E-14 2.504E-17 2.307E-14 7.324E-09 1.932E-04
ETOT 9 -18.625867303295 -2.096E-13 8.807E-19 7.499E-16 1.296E-09 1.932E-04
ETOT 10 -18.625867303295 5.329E-14 1.270E-20 2.022E-18 1.223E-10 1.932E-04
ETOT 11 -18.625867303295 3.908E-14 4.608E-23 4.713E-20 9.957E-12 1.932E-04
At SCF step 11 vres2 = 4.71E-20 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.16252444E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.16252444E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.76785702E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.2814410, 3.6265917, 0.0000000, ]
- [ -6.2814410, 3.6265917, 0.0000000, ]
- [ 0.0000000, 0.0000000, 11.8573760, ]
lattice_lengths: [ 7.25318, 7.25318, 11.85738, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.4022731E+02
convergence: {deltae: 3.908E-14, res2: 4.713E-20, residm: 4.608E-23, diffor: 9.957E-12, }
etotal : -1.86258673E+01
entropy : 0.00000000E+00
fermie : 1.56475498E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.16252444E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.16252444E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -8.76785702E-06, ]
pressure_GPa: 6.3185E-02
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7573E-01, P]
- [ 6.6667E-01, 3.3333E-01, 8.7573E-01, P]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 1.93163980E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.93163980E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.93163980E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.93163980E-04, ]
force_length_stats: {min: 1.93163980E-04, max: 1.93163980E-04, mean: 1.93163980E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.90005809
2 2.00000 0.90005809
3 2.00000 2.86477951
4 2.00000 2.86477951
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.09381367444273E+00 3.62659166571729E+00 0.00000000000000E+00
2.09381367444273E+00 3.62659166571729E+00 5.92868798591793E+00
-2.09381367444273E+00 3.62659166571729E+00 4.45511343042603E+00
2.09381367444273E+00 3.62659166571729E+00 1.03838014163440E+01
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 0.00000000000000E+00
6.66666666666667E-01 3.33333333333333E-01 5.00000000000000E-01
3.33333333333333E-01 6.66666666666667E-01 3.75725071129397E-01
6.66666666666667E-01 3.33333333333333E-01 8.75725071129396E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.93164E-04 1.11523E-04 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 1.93163979895613E-04
-0.00000000000000E+00 -0.00000000000000E+00 1.93163979895613E-04
-0.00000000000000E+00 -0.00000000000000E+00 -1.93163979895613E-04
-0.00000000000000E+00 -0.00000000000000E+00 -1.93163979895613E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -2.29041793383842E-03
-0.00000000000000E+00 -0.00000000000000E+00 -2.29041793383842E-03
0.00000000000000E+00 -0.00000000000000E+00 2.29041793383842E-03
0.00000000000000E+00 -0.00000000000000E+00 2.29041793383842E-03
Scale of Primitive Cell (acell) [bohr]
7.25318333143459E+00 7.25318333143459E+00 1.18573759718359E+01
Real space primitive translations (rprimd) [bohr]
6.28144102332820E+00 3.62659166571729E+00 0.00000000000000E+00
-6.28144102332820E+00 3.62659166571729E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.18573759718359E+01
Unitary Cell Volume (ucvol) [Bohr^3]= 5.40227305981169E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
7.25318333143459E+00 7.25318333143459E+00 1.18573759718359E+01
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.16252444225967E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.16252444226032E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -8.76785701522736E-06
Total energy (etotal) [Ha]= -1.86258673032953E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.88622E-06
Relative =-3.16024E-07
--- Iteration: ( 7/14) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -18.625868953262 -1.863E+01 4.856E-09 7.431E-04 1.192E-05 2.051E-04
ETOT 2 -18.625869887932 -9.347E-07 6.894E-12 1.516E-05 2.144E-04 4.195E-04
ETOT 3 -18.625869906582 -1.865E-08 4.124E-10 1.148E-06 2.922E-05 3.903E-04
ETOT 4 -18.625869907858 -1.276E-09 3.123E-11 3.935E-08 5.923E-06 3.962E-04
ETOT 5 -18.625869907892 -3.401E-11 1.777E-13 1.087E-09 1.881E-07 3.960E-04
ETOT 6 -18.625869907893 -1.510E-12 1.115E-14 2.611E-11 1.495E-07 3.959E-04
ETOT 7 -18.625869907893 3.553E-15 1.072E-16 4.209E-13 3.281E-09 3.959E-04
ETOT 8 -18.625869907893 -2.487E-14 3.280E-18 6.774E-15 2.733E-09 3.959E-04
ETOT 9 -18.625869907893 1.776E-14 2.099E-19 9.837E-17 6.040E-10 3.959E-04
ETOT 10 -18.625869907893 -6.040E-14 5.427E-21 4.191E-19 8.930E-11 3.959E-04
At SCF step 10 vres2 = 4.19E-19 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.75599287E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.75599287E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.55285664E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.2795828, 3.6255188, 0.0000000, ]
- [ -6.2795828, 3.6255188, 0.0000000, ]
- [ 0.0000000, 0.0000000, 11.8662846, ]
lattice_lengths: [ 7.25104, 7.25104, 11.86628, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.4031336E+02
convergence: {deltae: -6.040E-14, res2: 4.191E-19, residm: 5.427E-21, diffor: 8.930E-11, }
etotal : -1.86258699E+01
entropy : 0.00000000E+00
fermie : 1.56468117E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.75599287E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.75599287E-07, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.55285664E-06, ]
pressure_GPa: 5.2017E-02
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7572E-01, P]
- [ 6.6667E-01, 3.3333E-01, 8.7572E-01, P]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 3.95857718E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 3.95857718E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -3.95857718E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -3.95857718E-04, ]
force_length_stats: {min: 3.95857718E-04, max: 3.95857718E-04, mean: 3.95857718E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.90013554
2 2.00000 0.90013554
3 2.00000 2.86496203
4 2.00000 2.86496203
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.09319425891119E+00 3.62551880654566E+00 0.00000000000000E+00
2.09319425891119E+00 3.62551880654566E+00 5.93314228584360E+00
-2.09319425891119E+00 3.62551880654566E+00 4.45834460026049E+00
2.09319425891119E+00 3.62551880654566E+00 1.03914868861041E+01
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 0.00000000000000E+00
6.66666666666667E-01 3.33333333333333E-01 5.00000000000000E-01
3.33333333333333E-01 6.66666666666667E-01 3.75715294313609E-01
6.66666666666667E-01 3.33333333333333E-01 8.75715294313609E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.95858E-04 2.28549E-04 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 3.95857717623423E-04
-0.00000000000000E+00 -0.00000000000000E+00 3.95857717623423E-04
-0.00000000000000E+00 -0.00000000000000E+00 -3.95857717623423E-04
-0.00000000000000E+00 -0.00000000000000E+00 -3.95857717623423E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -4.69736032721813E-03
-0.00000000000000E+00 -0.00000000000000E+00 -4.69736032721813E-03
0.00000000000000E+00 -0.00000000000000E+00 4.69736032721813E-03
0.00000000000000E+00 -0.00000000000000E+00 4.69736032721813E-03
Scale of Primitive Cell (acell) [bohr]
7.25103761309133E+00 7.25103761309133E+00 1.18662845716872E+01
Real space primitive translations (rprimd) [bohr]
6.27958277673357E+00 3.62551880654566E+00 0.00000000000000E+00
-6.27958277673357E+00 3.62551880654566E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.18662845716872E+01
Unitary Cell Volume (ucvol) [Bohr^3]= 5.40313360663965E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
7.25103761309133E+00 7.25103761309133E+00 1.18662845716872E+01
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-8.75599287274110E-07 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -8.75599287273243E-07 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -3.55285663999091E-06
Total energy (etotal) [Ha]= -1.86258699078934E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.60460E-06
Relative =-1.39838E-07
--- Iteration: ( 8/14) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -18.625870500468 -1.863E+01 5.961E-10 2.372E-04 1.039E-05 3.855E-04
ETOT 2 -18.625870792938 -2.925E-07 5.265E-12 8.796E-06 7.087E-05 4.563E-04
ETOT 3 -18.625870803317 -1.038E-08 7.753E-11 9.245E-07 8.286E-06 4.481E-04
ETOT 4 -18.625870804441 -1.124E-09 5.697E-12 2.550E-08 1.022E-06 4.491E-04
ETOT 5 -18.625870804458 -1.721E-11 1.126E-13 3.482E-10 3.143E-07 4.494E-04
ETOT 6 -18.625870804459 -4.015E-13 1.043E-14 9.577E-12 1.310E-07 4.493E-04
ETOT 7 -18.625870804459 7.105E-14 1.044E-16 1.308E-13 1.698E-08 4.493E-04
ETOT 8 -18.625870804459 -1.670E-13 5.207E-19 1.388E-15 1.234E-09 4.493E-04
ETOT 9 -18.625870804459 6.040E-14 2.421E-20 3.472E-17 2.160E-10 4.493E-04
ETOT 10 -18.625870804459 -3.553E-14 2.296E-22 4.314E-19 1.616E-11 4.493E-04
At SCF step 10 vres2 = 4.31E-19 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.88693819E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.88693819E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.98637303E-08 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.2793463, 3.6253823, 0.0000000, ]
- [ -6.2793463, 3.6253823, 0.0000000, ]
- [ 0.0000000, 0.0000000, 11.8721234, ]
lattice_lengths: [ 7.25076, 7.25076, 11.87212, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.4053850E+02
convergence: {deltae: -3.553E-14, res2: 4.314E-19, residm: 2.296E-22, diffor: 1.616E-11, }
etotal : -1.86258708E+01
entropy : 0.00000000E+00
fermie : 1.56365747E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.88693819E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -4.88693819E-07, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -8.98637303E-08, ]
pressure_GPa: 1.0467E-02
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7567E-01, P]
- [ 6.6667E-01, 3.3333E-01, 8.7567E-01, P]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 4.49281900E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 4.49281900E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -4.49281900E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -4.49281900E-04, ]
force_length_stats: {min: 4.49281900E-04, max: 4.49281900E-04, mean: 4.49281900E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.90030008
2 2.00000 0.90030008
3 2.00000 2.86554358
4 2.00000 2.86554358
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.09311541811792E+00 3.62538225028602E+00 0.00000000000000E+00
2.09311541811793E+00 3.62538225028602E+00 5.93606171717127E+00
-2.09311541811792E+00 3.62538225028602E+00 4.46003090104898E+00
2.09311541811793E+00 3.62538225028602E+00 1.03960926182202E+01
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 0.00000000000000E+00
6.66666666666667E-01 3.33333333333333E-01 5.00000000000000E-01
3.33333333333333E-01 6.66666666666667E-01 3.75672551394423E-01
6.66666666666667E-01 3.33333333333333E-01 8.75672551394423E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.49282E-04 2.59393E-04 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 4.49281899510563E-04
-0.00000000000000E+00 -0.00000000000000E+00 4.49281899510563E-04
-0.00000000000000E+00 -0.00000000000000E+00 -4.49281899510563E-04
-0.00000000000000E+00 -0.00000000000000E+00 -4.49281899510563E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -5.33393016780528E-03
-0.00000000000000E+00 -0.00000000000000E+00 -5.33393016780528E-03
0.00000000000000E+00 -0.00000000000000E+00 5.33393016780528E-03
0.00000000000000E+00 -0.00000000000000E+00 5.33393016780528E-03
Scale of Primitive Cell (acell) [bohr]
7.25076450057204E+00 7.25076450057204E+00 1.18721234343425E+01
Real space primitive translations (rprimd) [bohr]
6.27934625435378E+00 3.62538225028602E+00 0.00000000000000E+00
-6.27934625435378E+00 3.62538225028602E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.18721234343425E+01
Unitary Cell Volume (ucvol) [Bohr^3]= 5.40538503071347E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
7.25076450057204E+00 7.25076450057204E+00 1.18721234343425E+01
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-4.88693818601949E-07 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -4.88693818601299E-07 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -8.98637302955028E-08
Total energy (etotal) [Ha]= -1.86258708044586E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.96565E-07
Relative =-4.81355E-08
--- Iteration: ( 9/14) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 9, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -18.625871338867 -1.863E+01 6.247E-10 8.504E-05 2.591E-05 4.234E-04
ETOT 2 -18.625871439927 -1.011E-07 1.758E-12 3.036E-06 6.112E-06 4.173E-04
ETOT 3 -18.625871442909 -2.982E-09 2.556E-11 3.405E-07 2.884E-06 4.201E-04
ETOT 4 -18.625871443321 -4.124E-10 1.723E-12 1.020E-08 5.202E-07 4.196E-04
ETOT 5 -18.625871443328 -6.903E-12 3.270E-14 1.057E-10 2.415E-07 4.194E-04
ETOT 6 -18.625871443328 -1.705E-13 2.592E-15 3.973E-12 8.221E-08 4.195E-04
ETOT 7 -18.625871443328 -3.553E-14 9.992E-17 4.914E-14 8.987E-09 4.195E-04
ETOT 8 -18.625871443328 8.527E-14 2.311E-19 4.573E-16 8.677E-11 4.195E-04
ETOT 9 -18.625871443328 -4.974E-14 2.025E-21 1.135E-17 6.167E-11 4.195E-04
ETOT 10 -18.625871443328 5.684E-14 8.368E-23 1.278E-19 6.523E-12 4.195E-04
At SCF step 10 vres2 = 1.28E-19 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.47343993E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.47343993E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.74934048E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.2793062, 3.6253591, 0.0000000, ]
- [ -6.2793062, 3.6253591, 0.0000000, ]
- [ 0.0000000, 0.0000000, 11.8757706, ]
lattice_lengths: [ 7.25072, 7.25072, 11.87577, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.4069767E+02
convergence: {deltae: 5.684E-14, res2: 1.278E-19, residm: 8.368E-23, diffor: 6.523E-12, }
etotal : -1.86258714E+01
entropy : 0.00000000E+00
fermie : 1.56306183E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.47343993E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.47343993E-07, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.74934048E-06, ]
pressure_GPa: -2.0046E-02
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7560E-01, P]
- [ 6.6667E-01, 3.3333E-01, 8.7560E-01, P]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 4.19454717E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 4.19454717E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -4.19454717E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -4.19454717E-04, ]
force_length_stats: {min: 4.19454717E-04, max: 4.19454717E-04, mean: 4.19454717E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.90041513
2 2.00000 0.90041513
3 2.00000 2.86597062
4 2.00000 2.86597062
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.09310207508744E+00 3.62535913947930E+00 0.00000000000000E+00
2.09310207508744E+00 3.62535913947930E+00 5.93788529961910E+00
-2.09310207508744E+00 3.62535913947930E+00 4.46052398245148E+00
2.09310207508744E+00 3.62535913947930E+00 1.03984092820706E+01
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 0.00000000000000E+00
6.66666666666667E-01 3.33333333333333E-01 5.00000000000000E-01
3.33333333333333E-01 6.66666666666667E-01 3.75598698642563E-01
6.66666666666667E-01 3.33333333333333E-01 8.75598698642563E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.19455E-04 2.42172E-04 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 4.19454716917441E-04
-0.00000000000000E+00 -0.00000000000000E+00 4.19454716917441E-04
-0.00000000000000E+00 -0.00000000000000E+00 -4.19454716917441E-04
-0.00000000000000E+00 -0.00000000000000E+00 -4.19454716917441E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -4.98134799487993E-03
-0.00000000000000E+00 -0.00000000000000E+00 -4.98134799487993E-03
0.00000000000000E+00 -0.00000000000000E+00 4.98134799487993E-03
0.00000000000000E+00 -0.00000000000000E+00 4.98134799487993E-03
Scale of Primitive Cell (acell) [bohr]
7.25071827895859E+00 7.25071827895859E+00 1.18757705992382E+01
Real space primitive translations (rprimd) [bohr]
6.27930622526233E+00 3.62535913947930E+00 0.00000000000000E+00
-6.27930622526233E+00 3.62535913947930E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.18757705992382E+01
Unitary Cell Volume (ucvol) [Bohr^3]= 5.40697665049853E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
7.25071827895859E+00 7.25071827895859E+00 1.18757705992382E+01
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.47343992644195E-07 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.47343992644845E-07 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.74934047707080E-06
Total energy (etotal) [Ha]= -1.86258714433280E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.38869E-07
Relative =-3.43001E-08
--- Iteration: (10/14) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 10, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -18.625872246019 -1.863E+01 1.285E-09 1.868E-04 6.657E-05 3.529E-04
ETOT 2 -18.625872484283 -2.383E-07 3.331E-12 5.091E-06 8.470E-05 2.682E-04
ETOT 3 -18.625872489906 -5.623E-09 2.284E-10 4.526E-07 1.737E-05 2.856E-04
ETOT 4 -18.625872490381 -4.747E-10 8.335E-12 1.224E-08 4.172E-06 2.814E-04
ETOT 5 -18.625872490389 -7.571E-12 6.702E-14 9.347E-11 3.197E-08 2.814E-04
ETOT 6 -18.625872490389 -7.105E-15 4.449E-16 5.718E-12 3.241E-08 2.814E-04
ETOT 7 -18.625872490389 -1.492E-13 3.468E-17 1.129E-13 1.780E-09 2.814E-04
ETOT 8 -18.625872490389 1.776E-14 3.323E-19 1.853E-15 9.658E-10 2.814E-04
ETOT 9 -18.625872490389 1.030E-13 2.634E-20 1.207E-17 1.517E-10 2.814E-04
ETOT 10 -18.625872490389 -1.066E-14 6.747E-23 6.223E-20 1.369E-11 2.814E-04
At SCF step 10 vres2 = 6.22E-20 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.90543311E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.90543311E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.17624743E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 10, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.2789845, 3.6251734, 0.0000000, ]
- [ -6.2789845, 3.6251734, 0.0000000, ]
- [ 0.0000000, 0.0000000, 11.8802568, ]
lattice_lengths: [ 7.25035, 7.25035, 11.88026, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.4084649E+02
convergence: {deltae: -1.066E-14, res2: 6.223E-20, residm: 6.747E-23, diffor: 1.369E-11, }
etotal : -1.86258725E+01
entropy : 0.00000000E+00
fermie : 1.56294192E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.90543311E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.90543311E-07, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.17624743E-06, ]
pressure_GPa: -4.8617E-02
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7542E-01, P]
- [ 6.6667E-01, 3.3333E-01, 8.7542E-01, P]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 2.81449460E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, 2.81449460E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -2.81449460E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -2.81449460E-04, ]
force_length_stats: {min: 2.81449460E-04, max: 2.81449460E-04, mean: 2.81449460E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.90052447
2 2.00000 0.90052447
3 2.00000 2.84791683
4 2.00000 2.84791683
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.09299482495851E+00 3.62517337680687E+00 0.00000000000000E+00
2.09299482495851E+00 3.62517337680687E+00 5.94012838276317E+00
-2.09299482495851E+00 3.62517337680687E+00 4.46009070485727E+00
2.09299482495851E+00 3.62517337680687E+00 1.04002190876204E+01
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 0.00000000000000E+00
6.66666666666667E-01 3.33333333333333E-01 5.00000000000000E-01
3.33333333333333E-01 6.66666666666667E-01 3.75420396451311E-01
6.66666666666667E-01 3.33333333333333E-01 8.75420396451311E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.81449E-04 1.62495E-04 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 2.81449460177440E-04
-0.00000000000000E+00 -0.00000000000000E+00 2.81449460177440E-04
-0.00000000000000E+00 -0.00000000000000E+00 -2.81449460177440E-04
-0.00000000000000E+00 -0.00000000000000E+00 -2.81449460177440E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -3.34369185342676E-03
-0.00000000000000E+00 -0.00000000000000E+00 -3.34369185342676E-03
0.00000000000000E+00 -0.00000000000000E+00 3.34369185342676E-03
0.00000000000000E+00 -0.00000000000000E+00 3.34369185342676E-03
Scale of Primitive Cell (acell) [bohr]
7.25034675361375E+00 7.25034675361375E+00 1.18802567655263E+01
Real space primitive translations (rprimd) [bohr]
6.27898447487554E+00 3.62517337680687E+00 0.00000000000000E+00
-6.27898447487554E+00 3.62517337680687E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.18802567655263E+01
Unitary Cell Volume (ucvol) [Bohr^3]= 5.40846487879460E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
7.25034675361375E+00 7.25034675361375E+00 1.18802567655263E+01
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
8.90543311326728E-07 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 8.90543311327379E-07 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 3.17624743297973E-06
Total energy (etotal) [Ha]= -1.86258724903887E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.04706E-06
Relative =-5.62154E-08
--- Iteration: (11/14) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 11, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -18.625872951183 -1.863E+01 5.981E-06 1.905E-04 7.036E-05 2.111E-04
ETOT 2 -18.625873237286 -2.861E-07 4.670E-12 8.390E-06 1.314E-04 7.974E-05
ETOT 3 -18.625873252406 -1.512E-08 3.127E-10 3.113E-07 2.053E-05 1.003E-04
ETOT 4 -18.625873252770 -3.637E-10 2.319E-12 9.630E-09 1.072E-06 9.920E-05
ETOT 5 -18.625873252782 -1.181E-11 1.630E-13 3.168E-10 7.347E-07 9.846E-05
ETOT 6 -18.625873252782 -4.263E-13 3.294E-15 3.837E-12 5.764E-08 9.852E-05
ETOT 7 -18.625873252782 1.776E-14 8.935E-17 3.670E-14 1.398E-08 9.854E-05
ETOT 8 -18.625873252782 -3.197E-14 1.350E-18 1.118E-15 1.753E-09 9.853E-05
ETOT 9 -18.625873252782 7.105E-14 2.866E-20 2.263E-17 1.917E-10 9.853E-05
ETOT 10 -18.625873252782 2.132E-14 5.920E-22 3.772E-19 1.993E-11 9.853E-05
At SCF step 10 vres2 = 3.77E-19 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.20576151E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.20576151E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.41599926E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 11, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.2783632, 3.6248147, 0.0000000, ]
- [ -6.2783632, 3.6248147, 0.0000000, ]
- [ 0.0000000, 0.0000000, 11.8817594, ]
lattice_lengths: [ 7.24963, 7.24963, 11.88176, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.4080786E+02
convergence: {deltae: 2.132E-14, res2: 3.772E-19, residm: 5.920E-22, diffor: 1.993E-11, }
etotal : -1.86258733E+01
entropy : 0.00000000E+00
fermie : 1.56390404E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.20576151E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 9.20576151E-07, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.41599926E-06, ]
pressure_GPa: -4.1750E-02
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7524E-01, P]
- [ 6.6667E-01, 3.3333E-01, 8.7524E-01, P]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 9.85344626E-05, ]
- [ -0.00000000E+00, -0.00000000E+00, 9.85344626E-05, ]
- [ -0.00000000E+00, -0.00000000E+00, -9.85344626E-05, ]
- [ -0.00000000E+00, -0.00000000E+00, -9.85344626E-05, ]
force_length_stats: {min: 9.85344626E-05, max: 9.85344626E-05, mean: 9.85344626E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.90050107
2 2.00000 0.90050107
3 2.00000 2.84790611
4 2.00000 2.84790611
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.09278773038793E+00 3.62481467848865E+00 0.00000000000000E+00
2.09278773038793E+00 3.62481467848865E+00 5.94087969967761E+00
-2.09278773038793E+00 3.62481467848865E+00 4.45850007113508E+00
2.09278773038793E+00 3.62481467848865E+00 1.03993797708127E+01
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 0.00000000000000E+00
6.66666666666667E-01 3.33333333333333E-01 5.00000000000000E-01
3.33333333333333E-01 6.66666666666667E-01 3.75239046784353E-01
6.66666666666667E-01 3.33333333333333E-01 8.75239046784353E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.85345E-05 5.68889E-05 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 9.85344625874036E-05
-0.00000000000000E+00 -0.00000000000000E+00 9.85344625874036E-05
-0.00000000000000E+00 -0.00000000000000E+00 -9.85344625874036E-05
-0.00000000000000E+00 -0.00000000000000E+00 -9.85344625874036E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -1.17076277700830E-03
-0.00000000000000E+00 -0.00000000000000E+00 -1.17076277700830E-03
0.00000000000000E+00 -0.00000000000000E+00 1.17076277700830E-03
0.00000000000000E+00 -0.00000000000000E+00 1.17076277700830E-03
Scale of Primitive Cell (acell) [bohr]
7.24962935697730E+00 7.24962935697730E+00 1.18817593993552E+01
Real space primitive translations (rprimd) [bohr]
6.27836319116379E+00 3.62481467848865E+00 0.00000000000000E+00
-6.27836319116379E+00 3.62481467848865E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.18817593993552E+01
Unitary Cell Volume (ucvol) [Bohr^3]= 5.40807857000502E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
7.24962935697730E+00 7.24962935697730E+00 1.18817593993552E+01
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
9.20576150503240E-07 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 9.20576150504216E-07 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 2.41599925544626E-06
Total energy (etotal) [Ha]= -1.86258732527819E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.62393E-07
Relative =-4.09319E-08
--- Iteration: (12/14) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 12, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -18.625873343685 -1.863E+01 2.188E-09 9.528E-05 3.019E-05 6.835E-05
ETOT 2 -18.625873487943 -1.443E-07 1.819E-12 6.251E-06 7.779E-05 9.442E-06
ETOT 3 -18.625873499105 -1.116E-08 9.413E-11 2.039E-07 1.082E-05 1.374E-06
ETOT 4 -18.625873499288 -1.827E-10 6.508E-13 4.793E-09 1.814E-07 1.556E-06
ETOT 5 -18.625873499293 -4.608E-12 1.230E-13 2.099E-10 5.248E-07 1.031E-06
ETOT 6 -18.625873499293 -1.279E-13 2.277E-15 3.160E-12 5.509E-08 1.086E-06
ETOT 7 -18.625873499293 7.105E-15 4.258E-17 3.386E-14 9.209E-09 1.095E-06
ETOT 8 -18.625873499293 -9.237E-14 1.007E-18 6.616E-16 1.507E-09 1.094E-06
ETOT 9 -18.625873499293 1.457E-13 6.819E-21 7.112E-18 9.945E-11 1.094E-06
ETOT 10 -18.625873499293 -1.030E-13 4.840E-23 1.582E-19 8.524E-12 1.094E-06
At SCF step 10 vres2 = 1.58E-19 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.32725870E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.32725870E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.80818543E-07 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 12, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.2778480, 3.6245172, 0.0000000, ]
- [ -6.2778480, 3.6245172, 0.0000000, ]
- [ 0.0000000, 0.0000000, 11.8805162, ]
lattice_lengths: [ 7.24903, 7.24903, 11.88052, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.4066253E+02
convergence: {deltae: -1.030E-13, res2: 1.582E-19, residm: 4.840E-23, diffor: 8.524E-12, }
etotal : -1.86258735E+01
entropy : 0.00000000E+00
fermie : 1.56504593E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.32725870E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.32725870E-07, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.80818543E-07, ]
pressure_GPa: -1.3203E-02
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7517E-01, P]
- [ 6.6667E-01, 3.3333E-01, 8.7517E-01, P]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 1.09397187E-06, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.09397187E-06, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.09397187E-06, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.09397187E-06, ]
force_length_stats: {min: 1.09397187E-06, max: 1.09397187E-06, mean: 1.09397187E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.90040038
2 2.00000 0.90040038
3 2.00000 2.84756157
4 2.00000 2.84756157
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.09261600311221E+00 3.62451723812206E+00 0.00000000000000E+00
2.09261600311221E+00 3.62451723812206E+00 5.94025810109684E+00
-2.09261600311221E+00 3.62451723812206E+00 4.45715697078182E+00
2.09261600311221E+00 3.62451723812206E+00 1.03974150718787E+01
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 0.00000000000000E+00
6.66666666666667E-01 3.33333333333333E-01 5.00000000000000E-01
3.33333333333333E-01 6.66666666666667E-01 3.75165261755110E-01
6.66666666666667E-01 3.33333333333333E-01 8.75165261755110E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.09397E-06 6.31605E-07 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 1.09397186567912E-06
-0.00000000000000E+00 -0.00000000000000E+00 1.09397186567912E-06
-0.00000000000000E+00 -0.00000000000000E+00 -1.09397186567912E-06
-0.00000000000000E+00 -0.00000000000000E+00 -1.09397186567912E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -1.29969504749448E-05
-0.00000000000000E+00 -0.00000000000000E+00 -1.29969504749448E-05
0.00000000000000E+00 -0.00000000000000E+00 1.29969504749448E-05
0.00000000000000E+00 -0.00000000000000E+00 1.29969504749448E-05
Scale of Primitive Cell (acell) [bohr]
7.24903447624411E+00 7.24903447624411E+00 1.18805162021937E+01
Real space primitive translations (rprimd) [bohr]
6.27784800933663E+00 3.62451723812206E+00 0.00000000000000E+00
-6.27784800933663E+00 3.62451723812206E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.18805162021937E+01
Unitary Cell Volume (ucvol) [Bohr^3]= 5.40662530980077E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
7.24903447624411E+00 7.24903447624411E+00 1.18805162021937E+01
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
3.32725869583972E-07 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.32725869584623E-07 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 6.80818542777911E-07
Total energy (etotal) [Ha]= -1.86258734992927E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.46511E-07
Relative =-1.32349E-08
--- Iteration: (13/14) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 13, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -18.625873504927 -1.863E+01 4.039E-10 8.199E-06 9.968E-07 2.091E-06
ETOT 2 -18.625873516121 -1.119E-08 1.510E-13 5.561E-07 7.191E-06 5.101E-06
ETOT 3 -18.625873516976 -8.551E-10 4.100E-12 3.830E-08 8.346E-07 4.266E-06
ETOT 4 -18.625873517013 -3.667E-11 1.282E-13 5.411E-10 7.923E-09 4.258E-06
ETOT 5 -18.625873517013 -2.274E-13 1.483E-15 5.464E-12 4.573E-08 4.304E-06
ETOT 6 -18.625873517013 1.101E-13 1.627E-16 1.919E-13 1.513E-08 4.289E-06
ETOT 7 -18.625873517013 -1.670E-13 5.083E-18 2.157E-15 3.340E-09 4.292E-06
ETOT 8 -18.625873517013 5.329E-14 2.004E-20 1.083E-17 8.083E-13 4.292E-06
ETOT 9 -18.625873517013 -3.908E-14 2.267E-22 1.431E-19 2.288E-11 4.292E-06
At SCF step 9 vres2 = 1.43E-19 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.45380131E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.45380131E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.98179683E-08 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 13, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.2777318, 3.6244501, 0.0000000, ]
- [ -6.2777318, 3.6244501, 0.0000000, ]
- [ 0.0000000, 0.0000000, 11.8796466, ]
lattice_lengths: [ 7.24890, 7.24890, 11.87965, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.4060294E+02
convergence: {deltae: -3.908E-14, res2: 1.431E-19, residm: 2.267E-22, diffor: 2.288E-11, }
etotal : -1.86258735E+01
entropy : 0.00000000E+00
fermie : 1.56537478E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.45380131E-08, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.45380131E-08, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.98179683E-08, ]
pressure_GPa: -1.4602E-03
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7517E-01, P]
- [ 6.6667E-01, 3.3333E-01, 8.7517E-01, P]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -4.29203355E-06, ]
- [ -0.00000000E+00, -0.00000000E+00, -4.29203355E-06, ]
- [ -0.00000000E+00, -0.00000000E+00, 4.29203355E-06, ]
- [ -0.00000000E+00, -0.00000000E+00, 4.29203355E-06, ]
force_length_stats: {min: 4.29203355E-06, max: 4.29203355E-06, mean: 4.29203355E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.90035840
2 2.00000 0.90035840
3 2.00000 2.84740379
4 2.00000 2.84740379
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.09257726862986E+00 3.62445014803062E+00 0.00000000000000E+00
2.09257726862986E+00 3.62445014803062E+00 5.93982328391834E+00
-2.09257726862986E+00 3.62445014803062E+00 4.45688283117674E+00
2.09257726862986E+00 3.62445014803062E+00 1.03967061150951E+01
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 0.00000000000000E+00
6.66666666666667E-01 3.33333333333333E-01 5.00000000000000E-01
3.33333333333333E-01 6.66666666666667E-01 3.75169648838160E-01
6.66666666666667E-01 3.33333333333333E-01 8.75169648838160E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.29203E-06 2.47801E-06 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -4.29203355468990E-06
-0.00000000000000E+00 -0.00000000000000E+00 -4.29203355468990E-06
-0.00000000000000E+00 -0.00000000000000E+00 4.29203355468991E-06
-0.00000000000000E+00 -0.00000000000000E+00 4.29203355468991E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 5.09878416870118E-05
0.00000000000000E+00 -0.00000000000000E+00 5.09878416870118E-05
-0.00000000000000E+00 -0.00000000000000E+00 -5.09878416870118E-05
-0.00000000000000E+00 -0.00000000000000E+00 -5.09878416870118E-05
Scale of Primitive Cell (acell) [bohr]
7.24890029606125E+00 7.24890029606125E+00 1.18796465678367E+01
Real space primitive translations (rprimd) [bohr]
6.27773180588958E+00 3.62445014803062E+00 0.00000000000000E+00
-6.27773180588958E+00 3.62445014803062E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.18796465678367E+01
Unitary Cell Volume (ucvol) [Bohr^3]= 5.40602941607674E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
7.24890029606125E+00 7.24890029606125E+00 1.18796465678367E+01
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
4.45380131275808E-08 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 4.45380131285566E-08 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 5.98179682848553E-08
Total energy (etotal) [Ha]= -1.86258735170132E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.77205E-08
Relative =-9.51391E-10
--- Iteration: (14/14) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 14, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -18.625873516050 -1.863E+01 1.339E-11 2.459E-07 1.655E-06 2.637E-06
ETOT 2 -18.625873516408 -3.573E-10 7.426E-15 1.626E-08 2.415E-06 2.220E-07
ETOT 3 -18.625873516435 -2.709E-11 1.811E-13 8.689E-10 3.276E-07 5.495E-07
ETOT 4 -18.625873516435 -7.212E-13 2.810E-15 1.869E-11 9.921E-09 5.594E-07
ETOT 5 -18.625873516436 -9.237E-14 2.990E-16 5.727E-13 2.580E-08 5.336E-07
ETOT 6 -18.625873516435 1.421E-13 1.465E-17 6.674E-15 5.837E-09 5.395E-07
ETOT 7 -18.625873516436 -9.592E-14 2.102E-20 6.158E-17 2.360E-10 5.397E-07
ETOT 8 -18.625873516436 -3.553E-15 7.474E-22 6.610E-19 2.597E-11 5.397E-07
At SCF step 8 vres2 = 6.61E-19 < tolvrs= 1.00E-18 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12504488E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.12504488E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.49308893E-09 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 14, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.2777276, 3.6244477, 0.0000000, ]
- [ -6.2777276, 3.6244477, 0.0000000, ]
- [ 0.0000000, 0.0000000, 11.8794999, ]
lattice_lengths: [ 7.24890, 7.24890, 11.87950, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.4059554E+02
convergence: {deltae: -3.553E-15, res2: 6.610E-19, residm: 7.474E-22, diffor: 2.597E-11, }
etotal : -1.86258735E+01
entropy : 0.00000000E+00
fermie : 1.56539873E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.12504488E-09, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.12504488E-09, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.49308893E-09, ]
pressure_GPa: 2.3831E-06
xred :
- [ 3.3333E-01, 6.6667E-01, 0.0000E+00, Al]
- [ 6.6667E-01, 3.3333E-01, 5.0000E-01, Al]
- [ 3.3333E-01, 6.6667E-01, 3.7517E-01, P]
- [ 6.6667E-01, 3.3333E-01, 8.7517E-01, P]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -5.39690966E-07, ]
- [ -0.00000000E+00, -0.00000000E+00, -5.39690966E-07, ]
- [ -0.00000000E+00, -0.00000000E+00, 5.39690966E-07, ]
- [ -0.00000000E+00, -0.00000000E+00, 5.39690966E-07, ]
force_length_stats: {min: 5.39690966E-07, max: 5.39690966E-07, mean: 5.39690966E-07, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.90035311
2 2.00000 0.90035311
3 2.00000 2.84738216
4 2.00000 2.84738216
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-2.09257586237126E+00 3.62444771231929E+00 0.00000000000000E+00
2.09257586237126E+00 3.62444771231929E+00 5.93974993521829E+00
-2.09257586237126E+00 3.62444771231929E+00 4.45688504559261E+00
2.09257586237126E+00 3.62444771231929E+00 1.03966349808109E+01
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 0.00000000000000E+00
6.66666666666667E-01 3.33333333333333E-01 5.00000000000000E-01
3.33333333333333E-01 6.66666666666667E-01 3.75174468134307E-01
6.66666666666667E-01 3.33333333333333E-01 8.75174468134307E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.39691E-07 3.11591E-07 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -5.39690966197158E-07
-0.00000000000000E+00 -0.00000000000000E+00 -5.39690966197158E-07
-0.00000000000000E+00 -0.00000000000000E+00 5.39690966197159E-07
-0.00000000000000E+00 -0.00000000000000E+00 5.39690966197159E-07
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 6.41125876301492E-06
0.00000000000000E+00 -0.00000000000000E+00 6.41125876301492E-06
-0.00000000000000E+00 -0.00000000000000E+00 -6.41125876301494E-06
-0.00000000000000E+00 -0.00000000000000E+00 -6.41125876301494E-06
Scale of Primitive Cell (acell) [bohr]
7.24889542463858E+00 7.24889542463858E+00 1.18794998704366E+01
Real space primitive translations (rprimd) [bohr]
6.27772758711379E+00 3.62444771231929E+00 0.00000000000000E+00
-6.27772758711379E+00 3.62444771231929E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.18794998704366E+01
Unitary Cell Volume (ucvol) [Bohr^3]= 5.40595539314894E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
7.24889542463858E+00 7.24889542463858E+00 1.18794998704366E+01
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.12504488190834E-09 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.12504488223360E-09 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -2.49308893050370E-09
Total energy (etotal) [Ha]= -1.86258735164355E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 5.77717E-10
Relative = 3.10169E-11
At Broyd/MD step 14, gradients are converged :
max grad (force/stress) = 5.3969E-07 < tolmxf= 1.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.288E-23; max= 74.743E-23
reduced coordinates (array xred) for 4 atoms
0.333333333333 0.666666666667 0.000000000000
0.666666666667 0.333333333333 0.500000000000
0.333333333333 0.666666666667 0.375174468134
0.666666666667 0.333333333333 0.875174468134
rms dE/dt= 6.2548E-05; max dE/dt= 1.1456E-04; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000114558357
2 0.000000000000 0.000000000000 0.000114558357
3 0.000000000000 0.000000000000 0.000101735839
4 0.000000000000 0.000000000000 0.000101735839
cartesian coordinates (angstrom) at end:
1 -1.10734345361244 1.91797512308553 0.00000000000000
2 1.10734345361244 1.91797512308553 3.14318029044145
3 -1.10734345361244 1.91797512308553 2.35848198743321
4 1.10734345361244 1.91797512308553 5.50166227787466
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000053969097
2 -0.00000000000000 -0.00000000000000 -0.00000053969097
3 -0.00000000000000 -0.00000000000000 0.00000053969097
4 -0.00000000000000 -0.00000000000000 0.00000053969097
frms,max,avg= 3.1159072E-07 5.3969097E-07 0.000E+00 0.000E+00 -9.104E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00002775202297
2 -0.00000000000000 -0.00000000000000 -0.00002775202297
3 -0.00000000000000 -0.00000000000000 0.00002775202297
4 -0.00000000000000 -0.00000000000000 0.00002775202297
frms,max,avg= 1.6022638E-05 2.7752023E-05 0.000E+00 0.000E+00 -4.681E-04 e/A
length scales= 7.248895424639 7.248895424639 11.879499870437 bohr
= 3.835950246171 3.835950246171 6.286360580883 angstroms
prteigrs : about to open file telast_1o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.15654 Average Vxc (hartree)= -0.34190
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= 0.0000 0.0000 0.1250 (reduced coord)
-0.25845 -0.19638 -0.04431 0.12449 0.12449 0.14168 0.15654 0.15654
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, itime: 14, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 6.75559841341052E+00
hartree : 1.80771548183082E+00
xc : -6.35342590781107E+00
Ewald energy : -1.75094233803271E+01
psp_core : 4.50230977818671E-01
local_psp : -6.81179811436585E+00
non_local_psp : 3.03522901300853E+00
total_energy : -1.86258735164355E+01
total_energy_eV : -5.06835793983535E+02
band_energy : -9.08042690476543E-02
...
rms coord change= 1.8184E-04 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 -0.000445417149
4 0.000000000000 0.000000000000 -0.000445417149
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12504488E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.12504488E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.49308893E-09 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.3831E-06 GPa]
- sigma(1 1)= 3.30999576E-05 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.30999576E-05 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -7.33491964E-05 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 7.5000000000E+00 7.5000000000E+00 1.2263388000E+01 Bohr
acell2 7.2488954246E+00 7.2488954246E+00 1.1879499870E+01 Bohr
amu 2.69815390E+01 3.09737620E+01
diemac 9.00000000E+00
dilatmx1 1.00000000E+00
dilatmx2 1.05000000E+00
ecut 6.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
etotal1 -1.8618320088E+01
etotal2 -1.8625873516E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -2.7264014607E-08
-0.0000000000E+00 -0.0000000000E+00 -2.7264014607E-08
-0.0000000000E+00 -0.0000000000E+00 2.7264014607E-08
-0.0000000000E+00 -0.0000000000E+00 2.7264014607E-08
fcart2 -0.0000000000E+00 -0.0000000000E+00 -5.3969096620E-07
-0.0000000000E+00 -0.0000000000E+00 -5.3969096620E-07
-0.0000000000E+00 -0.0000000000E+00 5.3969096620E-07
-0.0000000000E+00 -0.0000000000E+00 5.3969096620E-07
- fftalg 512
getwfk1 0
getwfk2 -1
getxred1 0
getxred2 -1
iatfix 1 2
ionmov 2
ixc -1012
jdtset 1 2
kpt 0.00000000E+00 0.00000000E+00 1.25000000E-01
2.50000000E-01 0.00000000E+00 1.25000000E-01
5.00000000E-01 0.00000000E+00 1.25000000E-01
2.50000000E-01 2.50000000E-01 1.25000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
2.50000000E-01 0.00000000E+00 3.75000000E-01
5.00000000E-01 0.00000000E+00 3.75000000E-01
2.50000000E-01 2.50000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
P mkmem 8
natfix 2
natom 4
nband 8
ndtset 2
ngfft 18 18 30
nkpt 8
nstep 40
nsym 12
ntime1 5
ntime2 14
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
optcell1 0
optcell2 2
optforces 1
rprim 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup 186
strten1 2.2507599014E-04 2.2507599014E-04 2.5792298437E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 1.1250448819E-09 1.1250448822E-09 -2.4930889305E-09
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1
1 1 0 -1 0 0 0 0 1 -1 0 0 1 1 0 0 0 1
0 1 0 -1 -1 0 0 0 1 -1 -1 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
-1 -1 0 1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 1
0 -1 0 1 1 0 0 0 1 1 1 0 0 -1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
-0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.5000000 0.0000000 -0.0000000 0.0000000
tolmxf 1.00000000E-06
tolvrs 1.00000000E-18
typat 1 1 2 2
wtk 0.03125 0.18750 0.09375 0.18750 0.03125 0.18750
0.09375 0.18750
xangst1 -1.1457022644E+00 1.9844145322E+00 0.0000000000E+00
1.1457022644E+00 1.9844145322E+00 3.2447527148E+00
-1.1457022644E+00 1.9844145322E+00 2.4375872851E+00
1.1457022644E+00 1.9844145322E+00 5.6823399999E+00
xangst2 -1.1073434536E+00 1.9179751231E+00 0.0000000000E+00
1.1073434536E+00 1.9179751231E+00 3.1431802904E+00
-1.1073434536E+00 1.9179751231E+00 2.3584819874E+00
1.1073434536E+00 1.9179751231E+00 5.5016622779E+00
xcart1 -2.1650635095E+00 3.7500000000E+00 0.0000000000E+00
2.1650635095E+00 3.7500000000E+00 6.1316940000E+00
-2.1650635095E+00 3.7500000000E+00 4.6063723937E+00
2.1650635095E+00 3.7500000000E+00 1.0738066394E+01
xcart2 -2.0925758624E+00 3.6244477123E+00 0.0000000000E+00
2.0925758624E+00 3.6244477123E+00 5.9397499352E+00
-2.0925758624E+00 3.6244477123E+00 4.4568850456E+00
2.0925758624E+00 3.6244477123E+00 1.0396634981E+01
xred1 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7561988528E-01
6.6666666667E-01 3.3333333333E-01 8.7561988528E-01
xred2 3.3333333333E-01 6.6666666667E-01 0.0000000000E+00
6.6666666667E-01 3.3333333333E-01 5.0000000000E-01
3.3333333333E-01 6.6666666667E-01 3.7517446813E-01
6.6666666667E-01 3.3333333333E-01 8.7517446813E-01
znucl 13.00000 15.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [2] 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
-
- [3] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 24.6 wall= 26.2
================================================================================
Calculation completed.
.Delivered 181 WARNINGs and 16 COMMENTs to log file.
+Overall time at end (sec) : cpu= 24.6 wall= 26.2
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