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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t42/t42.abi
- output file -> t42.abo
- root for input files -> t42i
- root for output files -> t42o
DATASET 1 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 4
mpw = 98 nfft = 1800 nkpt = 4
================================================================================
P This job should need less than 1.873 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.020 Mbytes ; DEN or POT disk file : 0.016 Mbytes.
================================================================================
DATASET 2 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 4
mpw = 98 nfft = 1800 nkpt = 4
================================================================================
P This job should need less than 1.873 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.020 Mbytes ; DEN or POT disk file : 0.016 Mbytes.
================================================================================
DATASET 3 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 4
mpw = 98 nfft = 1800 nkpt = 4
================================================================================
P This job should need less than 1.873 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.020 Mbytes ; DEN or POT disk file : 0.016 Mbytes.
================================================================================
DATASET 4 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 4
mpw = 98 nfft = 1800 nkpt = 4
================================================================================
P This job should need less than 1.873 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.020 Mbytes ; DEN or POT disk file : 0.016 Mbytes.
================================================================================
DATASET 5 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 4
mpw = 98 nfft = 1800 nkpt = 4
================================================================================
P This job should need less than 1.873 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.020 Mbytes ; DEN or POT disk file : 0.016 Mbytes.
================================================================================
DATASET 6 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 4
mpw = 74 nfft = 1600 nkpt = 4
================================================================================
P This job should need less than 1.808 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.016 Mbytes ; DEN or POT disk file : 0.014 Mbytes.
================================================================================
DATASET 7 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 4
mpw = 74 nfft = 1600 nkpt = 4
================================================================================
P This job should need less than 1.808 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.016 Mbytes ; DEN or POT disk file : 0.014 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 5.8000000000E+00 5.8000000000E+00 9.4000000000E+00 Bohr
amu 2.43050000E+01
chkdilatmx1 1
chkdilatmx2 1
chkdilatmx3 1
chkdilatmx4 1
chkdilatmx5 1
chkdilatmx6 0
chkdilatmx7 1
dilatmx1 1.10000000E+00
dilatmx2 1.10000000E+00
dilatmx3 1.10000000E+00
dilatmx4 1.10000000E+00
dilatmx5 1.10000000E+00
dilatmx6 1.01000000E+00
dilatmx7 1.01000000E+00
ecut 3.00000000E+00 Hartree
ecutsm 1.00000000E+00 Hartree
- fftalg 512
ionmov 2
jdtset 1 2 3 4 5 6 7
kpt 0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 4 0 0 0 4 0 0 0 2
kptrlen 1.88000000E+01
P mkmem 4
natom 2
nband 3
ndtset 7
ngfft1 10 10 18
ngfft2 10 10 18
ngfft3 10 10 18
ngfft4 10 10 18
ngfft5 10 10 18
ngfft6 10 10 16
ngfft7 10 10 16
nkpt 4
nstep 8
nsym 24
ntime1 15
ntime2 15
ntime3 15
ntime4 15
ntime5 15
ntime6 15
ntime7 4
ntypat 1
occ 2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
occopt 4
optcell1 1
optcell2 2
optcell3 3
optcell4 6
optcell5 9
optcell6 2
optcell7 2
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup 194
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
1 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 1 0 0 -1 -1 0 0 0 -1
0 1 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 1 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -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 -1 0 0 1 1 0 0 0 -1
0 -1 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 -1 0 0 1 0 0 0 -1
tnons 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 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
toldfe 1.00000000E-10 Hartree
tolmxf 5.00000000E-06
typat 1 1
wtk 0.06250 0.37500 0.18750 0.37500
xangst 2.1541839773E-17 1.7720195022E+00 1.2435664402E+00
1.5346139049E+00 8.8600975110E-01 3.7306993206E+00
xcart 4.0708177570E-17 3.3486315613E+00 2.3500000000E+00
2.9000000000E+00 1.6743157806E+00 7.0500000000E+00
xred 3.3333333333E-01 6.6666666667E-01 2.5000000000E-01
6.6666666667E-01 3.3333333333E-01 7.5000000000E-01
znucl 12.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 4, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 1, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.8000000 0.0000000 0.0000000 G(1)= 0.1724138 0.0995431 0.0000000
R(2)= -2.9000000 5.0229473 0.0000000 G(2)= 0.0000000 0.1990863 0.0000000
R(3)= 0.0000000 0.0000000 9.4000000 G(3)= 0.0000000 0.0000000 0.1063830
Unit cell volume ucvol= 2.7385109E+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= 10 10 18
ecut(hartree)= 3.630 => boxcut(ratio)= 2.02362
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
- Troullier-Martins psp for element Mg Thu Oct 27 17:30:49 EDT 1994
- 12.00000 2.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 3.352 8.820 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.127 1.670 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.54196289048337 0.05499530377757 0.78827945413088 rchrg,fchrg,qchrg
pspatm : epsatm= -1.54393848
--- l ekb(1:nproj) -->
0 1.755924
1 0.853613
pspatm: atomic psp has been read and splines computed
-1.23515078E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 90.500 90.377
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2003735437080 -2.200E+00 7.397E-04 1.308E-01
ETOT 2 -2.2005269597541 -1.534E-04 1.820E-07 9.843E-03
ETOT 3 -2.2005409692014 -1.401E-05 8.816E-08 3.255E-05
ETOT 4 -2.2005410288513 -5.965E-08 8.136E-10 1.914E-07
ETOT 5 -2.2005410294327 -5.813E-10 4.387E-11 5.613E-10
ETOT 6 -2.2005410294344 -1.778E-12 7.425E-14 2.077E-12
ETOT 7 -2.2005410294345 -1.510E-14 2.202E-14 1.205E-14
At SCF step 7, etot is converged :
for the second time, diff in etot= 1.510E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.70985920E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.70985920E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.57017471E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.8000000, 0.0000000, 0.0000000, ]
- [ -2.9000000, 5.0229473, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4000000, ]
lattice_lengths: [ 5.80000, 5.80000, 9.40000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7385109E+02
convergence: {deltae: -1.510E-14, res2: 1.205E-14, residm: 2.202E-14, diffor: null, }
etotal : -2.20054103E+00
entropy : 0.00000000E+00
fermie : 1.61236016E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.70985920E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.70985920E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.57017471E-04, ]
pressure_GPa: 3.2482E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37462266
2 2.00000 0.37462266
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
4.07081775695891E-17 3.34863156129983E+00 2.35000000000000E+00
2.90000000000000E+00 1.67431578064991E+00 7.05000000000000E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.80000000000000E+00 5.80000000000000E+00 9.40000000000000E+00
Real space primitive translations (rprimd) [bohr]
5.80000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-2.90000000000000E+00 5.02294734194974E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.40000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.73851089083100E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.80000000000000E+00 5.80000000000000E+00 9.40000000000000E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-8.70985920148253E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -8.70985920148254E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.57017471212768E-04
Total energy (etotal) [Ha]= -2.20054102943445E+00
--- Iteration: ( 2/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2008188649853 -2.201E+00 5.064E-12 1.273E-05
ETOT 2 -2.2008188743704 -9.385E-09 2.013E-15 5.076E-07
ETOT 3 -2.2008188750440 -6.735E-10 8.324E-12 6.176E-09
ETOT 4 -2.2008188750555 -1.156E-11 6.098E-14 1.590E-11
ETOT 5 -2.2008188750556 -3.642E-14 3.136E-16 1.564E-13
At SCF step 5, etot is converged :
for the second time, diff in etot= 3.642E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.00646649E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -7.00646649E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.39657924E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.8192105, 0.0000000, 0.0000000, ]
- [ -2.9096052, 5.0395841, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4311342, ]
lattice_lengths: [ 5.81921, 5.81921, 9.43113, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7658122E+02
convergence: {deltae: -3.642E-14, res2: 1.564E-13, residm: 3.136E-16, diffor: null, }
etotal : -2.20081888E+00
entropy : 0.00000000E+00
fermie : 1.58800132E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -7.00646649E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -7.00646649E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.39657924E-04, ]
pressure_GPa: 2.7439E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37655100
2 2.00000 0.37655100
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
4.03527128377904E-17 3.35972271978093E+00 2.35778354439820E+00
2.90960522500203E+00 1.67986135989046E+00 7.07335063319459E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.81921045000406E+00 5.81921045000406E+00 9.43113417759279E+00
Real space primitive translations (rprimd) [bohr]
5.81921045000406E+00 0.00000000000000E+00 0.00000000000000E+00
-2.90960522500203E+00 5.03958407967139E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.43113417759279E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.76581216553266E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.81921045000406E+00 5.81921045000406E+00 9.43113417759279E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-7.00646649139816E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -7.00646649139814E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.39657923908983E-04
Total energy (etotal) [Ha]= -2.20081887505558E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.77846E-04
Relative =-1.26254E-04
--- Iteration: ( 3/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2015954379381 -2.202E+00 1.830E-10 4.395E-04
ETOT 2 -2.2015957948395 -3.569E-07 7.644E-14 1.900E-05
ETOT 3 -2.2015958227554 -2.792E-08 3.123E-10 2.461E-07
ETOT 4 -2.2015958232659 -5.105E-10 2.851E-12 5.603E-10
ETOT 5 -2.2015958232669 -9.850E-13 8.592E-15 6.507E-12
ETOT 6 -2.2015958232669 -1.421E-14 3.742E-16 5.217E-14
At SCF step 6, etot is converged :
for the second time, diff in etot= 1.421E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.60821070E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.60821070E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.21456675E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9308189, 0.0000000, 0.0000000, ]
- [ -2.9654095, 5.1362398, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.6120169, ]
lattice_lengths: [ 5.93082, 5.93082, 9.61202, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9280230E+02
convergence: {deltae: -1.421E-14, res2: 5.217E-14, residm: 3.742E-16, diffor: null, }
etotal : -2.20159582E+00
entropy : 0.00000000E+00
fermie : 1.45223464E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.60821070E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.60821070E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -5.21456675E-05, ]
pressure_GPa: 1.9596E-01
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36244027
2 2.00000 0.36244027
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
3.82875414254154E-17 3.42415989561378E+00 2.40300421452424E+00
2.96540945622140E+00 1.71207994780689E+00 7.20901264357272E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.93081891244280E+00 5.93081891244280E+00 9.61201685809696E+00
Real space primitive translations (rprimd) [bohr]
5.93081891244280E+00 0.00000000000000E+00 0.00000000000000E+00
-2.96540945622140E+00 5.13623984342066E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.61201685809696E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.92802299495138E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.93081891244280E+00 5.93081891244280E+00 9.61201685809696E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.60821070490757E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.60821070490758E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -5.21456675418615E-05
Total energy (etotal) [Ha]= -2.20159582326690E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.76948E-04
Relative =-3.52965E-04
--- Iteration: ( 4/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2016006393488 -2.202E+00 2.005E-11 2.751E-06
ETOT 2 -2.2016006416280 -2.279E-09 4.628E-16 1.068E-07
ETOT 3 -2.2016006417964 -1.684E-10 2.572E-12 1.306E-09
ETOT 4 -2.2016006417996 -3.170E-12 3.674E-14 2.478E-12
ETOT 5 -2.2016006417996 -1.332E-14 3.400E-17 2.703E-14
At SCF step 5, etot is converged :
for the second time, diff in etot= 1.332E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.21848609E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.21848609E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.58375448E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9399472, 0.0000000, 0.0000000, ]
- [ -2.9699736, 5.1441452, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.6268110, ]
lattice_lengths: [ 5.93995, 5.93995, 9.62681, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9415637E+02
convergence: {deltae: -1.332E-14, res2: 2.703E-14, residm: 3.400E-17, diffor: null, }
etotal : -2.20160064E+00
entropy : 0.00000000E+00
fermie : 1.44154605E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.21848609E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.21848609E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.58375448E-05, ]
pressure_GPa: 1.4395E-02
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36337072
2 2.00000 0.36337072
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-3.58962346041532E-17 3.42943012958412E+00 2.40670275513810E+00
2.96997361272361E+00 1.71471506479206E+00 7.22010826541429E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.93994722544722E+00 5.93994722544722E+00 9.62681102055239E+00
Real space primitive translations (rprimd) [bohr]
5.93994722544722E+00 0.00000000000000E+00 0.00000000000000E+00
-2.96997361272361E+00 5.14414519437618E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.62681102055239E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.94156365586050E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.93994722544722E+00 5.93994722544722E+00 9.62681102055239E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
2.21848608941390E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 2.21848608941390E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -4.58375448146074E-05
Total energy (etotal) [Ha]= -2.20160064179960E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.81853E-06
Relative =-2.18865E-06
--- Iteration: ( 5/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2016006684571 -2.202E+00 2.089E-13 1.740E-08
ETOT 2 -2.2016006684715 -1.446E-11 1.578E-17 6.701E-10
ETOT 3 -2.2016006684726 -1.054E-12 1.658E-14 8.143E-12
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.054E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.26641224E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.26641224E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.53422937E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9406746, 0.0000000, 0.0000000, ]
- [ -2.9703373, 5.1447751, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.6279898, ]
lattice_lengths: [ 5.94067, 5.94067, 9.62799, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9426444E+02
convergence: {deltae: -1.054E-12, res2: 8.143E-12, residm: 1.658E-14, diffor: null, }
etotal : -2.20160067E+00
entropy : 0.00000000E+00
fermie : 1.44069712E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.26641224E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.26641224E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.53422937E-05, ]
pressure_GPa: 1.3778E-04
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36344508
2 2.00000 0.36344508
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-3.59096930415610E-17 3.42985005777627E+00 2.40699745201158E+00
2.97033728120578E+00 1.71492502888814E+00 7.22099235603474E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.94067456241156E+00 5.94067456241156E+00 9.62798980804631E+00
Real space primitive translations (rprimd) [bohr]
5.94067456241156E+00 0.00000000000000E+00 0.00000000000000E+00
-2.97033728120578E+00 5.14477508666441E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.62798980804631E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.94264435736607E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.94067456241156E+00 5.94067456241156E+00 9.62798980804631E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
2.26641223542046E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 2.26641223542046E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -4.53422937207244E-05
Total energy (etotal) [Ha]= -2.20160066847256E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.66730E-08
Relative =-1.21153E-08
At Broyd/MD step 5, gradients are converged :
max grad (force/stress) = 4.6830E-07 < tolmxf= 5.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.033E-16; max= 16.583E-15
reduced coordinates (array xred) for 2 atoms
0.333333333333 0.666666666667 0.250000000000
0.666666666667 0.333333333333 0.750000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 1.81499847945630 1.27372819273873
2 1.57183479103928 0.90749923972815 3.82118457821619
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.940674562412 5.940674562412 9.627989808046 bohr
= 3.143669582079 3.143669582079 5.094912770955 angstroms
prteigrs : about to open file t42o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.14407 Average Vxc (hartree)= -0.30713
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 3, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.09714 0.00687 0.21066
occupation numbers for kpt# 1
2.00000 2.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 5, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 6.88493493408931E-01
hartree : 4.87769609335813E-03
xc : -1.36241082486747E+00
Ewald energy : -2.18830667719454E+00
psp_core : -4.19741779907645E-02
local_psp : 2.25647787794306E-01
non_local_psp : 4.71604694111141E-01
internal : -2.20206800864504E+00
'-kT*entropy' : 4.67340172476065E-04
total_energy : -2.20160066847256E+00
total_energy_eV : -5.99086008962395E+01
band_energy : 1.82025489354868E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.26641224E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.26641224E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.53422937E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.3778E-04 GPa]
- sigma(1 1)= 6.66801389E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.66801389E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.33401611E+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: 2, nkpt: 4, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 2, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.8000000 0.0000000 0.0000000 G(1)= 0.1724138 0.0995431 0.0000000
R(2)= -2.9000000 5.0229473 0.0000000 G(2)= 0.0000000 0.1990863 0.0000000
R(3)= 0.0000000 0.0000000 9.4000000 G(3)= 0.0000000 0.0000000 0.1063830
Unit cell volume ucvol= 2.7385109E+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= 10 10 18
ecut(hartree)= 3.630 => boxcut(ratio)= 2.02362
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 90.500 90.377
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2003735437080 -2.200E+00 7.397E-04 1.308E-01
ETOT 2 -2.2005269597541 -1.534E-04 1.820E-07 9.843E-03
ETOT 3 -2.2005409692014 -1.401E-05 8.816E-08 3.255E-05
ETOT 4 -2.2005410288513 -5.965E-08 8.136E-10 1.914E-07
ETOT 5 -2.2005410294327 -5.813E-10 4.387E-11 5.613E-10
ETOT 6 -2.2005410294344 -1.778E-12 7.425E-14 2.077E-12
ETOT 7 -2.2005410294345 -1.510E-14 2.202E-14 1.205E-14
At SCF step 7, etot is converged :
for the second time, diff in etot= 1.510E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.70985920E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.70985920E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.57017471E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.8000000, 0.0000000, 0.0000000, ]
- [ -2.9000000, 5.0229473, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4000000, ]
lattice_lengths: [ 5.80000, 5.80000, 9.40000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7385109E+02
convergence: {deltae: -1.510E-14, res2: 1.205E-14, residm: 2.202E-14, diffor: null, }
etotal : -2.20054103E+00
entropy : 0.00000000E+00
fermie : 1.61236016E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.70985920E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.70985920E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.57017471E-04, ]
pressure_GPa: 3.2482E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37462266
2 2.00000 0.37462266
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
4.07081775695891E-17 3.34863156129983E+00 2.35000000000000E+00
2.90000000000000E+00 1.67431578064991E+00 7.05000000000000E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.80000000000000E+00 5.80000000000000E+00 9.40000000000000E+00
Real space primitive translations (rprimd) [bohr]
5.80000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-2.90000000000000E+00 5.02294734194974E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.40000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.73851089083100E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.80000000000000E+00 5.80000000000000E+00 9.40000000000000E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-8.70985920148253E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -8.70985920148254E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.57017471212768E-04
Total energy (etotal) [Ha]= -2.20054102943445E+00
--- Iteration: ( 2/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2008437288498 -2.201E+00 2.348E-12 1.696E-05
ETOT 2 -2.2008437521002 -2.325E-08 2.816E-15 7.473E-07
ETOT 3 -2.2008437537061 -1.606E-09 3.148E-11 7.436E-09
ETOT 4 -2.2008437537241 -1.798E-11 2.526E-13 1.373E-11
ETOT 5 -2.2008437537241 -2.442E-14 1.549E-16 1.678E-13
At SCF step 5, etot is converged :
for the second time, diff in etot= 2.442E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.34228341E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -7.34228341E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.33142189E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.8151552, 0.0000000, 0.0000000, ]
- [ -2.9075776, 5.0360721, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4442789, ]
lattice_lengths: [ 5.81516, 5.81516, 9.44428, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7658081E+02
convergence: {deltae: -2.442E-14, res2: 1.678E-13, residm: 1.549E-16, diffor: null, }
etotal : -2.20084375E+00
entropy : 0.00000000E+00
fermie : 1.58700380E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -7.34228341E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -7.34228341E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.33142189E-04, ]
pressure_GPa: 2.7458E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37655857
2 2.00000 0.37655857
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.07601985747674E-16 3.35738139412480E+00 2.36106973172050E+00
2.90757757750529E+00 1.67869069706240E+00 7.08320919516150E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.81515515501058E+00 5.81515515501058E+00 9.44427892688200E+00
Real space primitive translations (rprimd) [bohr]
5.81515515501058E+00 0.00000000000000E+00 0.00000000000000E+00
-2.90757757750529E+00 5.03607209118720E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.44427892688200E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.76580813781611E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.81515515501058E+00 5.81515515501058E+00 9.44427892688200E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-7.34228341078334E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -7.34228341078334E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.33142189048912E-04
Total energy (etotal) [Ha]= -2.20084375372408E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.02724E-04
Relative =-1.37559E-04
--- Iteration: ( 3/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2017019360201 -2.202E+00 1.273E-10 6.142E-04
ETOT 2 -2.2017028484649 -9.124E-07 5.004E-14 2.965E-05
ETOT 3 -2.2017029168277 -6.836E-08 1.177E-09 3.157E-07
ETOT 4 -2.2017029176504 -8.227E-10 1.339E-11 4.933E-10
ETOT 5 -2.2017029176512 -8.415E-13 3.587E-15 6.836E-12
ETOT 6 -2.2017029176512 -3.109E-15 3.276E-16 4.972E-14
At SCF step 6, etot is converged :
for the second time, diff in etot= 3.109E-15 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.81485967E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.81485967E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.22319122E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9038326, 0.0000000, 0.0000000, ]
- [ -2.9519163, 5.1128690, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.7048926, ]
lattice_lengths: [ 5.90383, 5.90383, 9.70489, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9294725E+02
convergence: {deltae: -3.109E-15, res2: 4.972E-14, residm: 3.276E-16, diffor: null, }
etotal : -2.20170292E+00
entropy : 0.00000000E+00
fermie : 1.44434999E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.81485967E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.81485967E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.22319122E-05, ]
pressure_GPa: 1.9478E-01
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.34941376
2 2.00000 0.34941376
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
3.87868893716775E-17 3.40857931415586E+00 2.42622315530878E+00
2.95191627687311E+00 1.70428965707793E+00 7.27866946592634E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.90383255374623E+00 5.90383255374623E+00 9.70489262123511E+00
Real space primitive translations (rprimd) [bohr]
5.90383255374623E+00 0.00000000000000E+00 0.00000000000000E+00
-2.95191627687311E+00 5.11286897123379E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.70489262123511E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.92947252398745E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.90383255374623E+00 5.90383255374623E+00 9.70489262123511E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-3.81485966683903E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -3.81485966683911E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.22319122008874E-05
Total energy (etotal) [Ha]= -2.20170291765121E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.59164E-04
Relative =-3.90303E-04
--- Iteration: ( 4/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2017091984011 -2.202E+00 8.311E-12 4.605E-06
ETOT 2 -2.2017092054819 -7.081E-09 3.678E-16 2.093E-07
ETOT 3 -2.2017092060010 -5.191E-10 1.005E-11 2.244E-09
ETOT 4 -2.2017092060077 -6.706E-12 1.197E-13 2.484E-12
ETOT 5 -2.2017092060077 -7.994E-15 1.856E-17 3.230E-14
At SCF step 5, etot is converged :
for the second time, diff in etot= 7.994E-15 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.27910828E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.27910828E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.71537139E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9113193, 0.0000000, 0.0000000, ]
- [ -2.9556596, 5.1193527, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.7286402, ]
lattice_lengths: [ 5.91132, 5.91132, 9.72864, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9440936E+02
convergence: {deltae: -7.994E-15, res2: 3.230E-14, residm: 1.856E-17, diffor: null, }
etotal : -2.20170921E+00
entropy : 0.00000000E+00
fermie : 1.43227014E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.27910828E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.27910828E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.71537139E-06, ]
pressure_GPa: 1.5412E-03
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.35042001
2 2.00000 0.35042001
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.09381379284838E-16 3.41290177056571E+00 2.43216005491544E+00
2.95565963393079E+00 1.70645088528285E+00 7.29648016474633E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.91131926786158E+00 5.91131926786158E+00 9.72864021966177E+00
Real space primitive translations (rprimd) [bohr]
5.91131926786158E+00 0.00000000000000E+00 0.00000000000000E+00
-2.95565963393079E+00 5.11935265584856E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.72864021966177E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.94409355530077E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.91131926786158E+00 5.91131926786158E+00 9.72864021966177E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.27910827697528E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.27910827697522E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -2.71537138980265E-06
Total energy (etotal) [Ha]= -2.20170920600772E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.28836E-06
Relative =-2.85613E-06
--- Iteration: ( 5/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2017093358365 -2.202E+00 8.178E-14 6.411E-08
ETOT 2 -2.2017093359891 -1.526E-10 6.130E-18 3.309E-09
ETOT 3 -2.2017093360000 -1.091E-11 2.513E-13 2.651E-11
ETOT 4 -2.2017093360000 -7.994E-14 2.020E-15 2.062E-14
At SCF step 4, etot is converged :
for the second time, diff in etot= 7.994E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.52649239E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.52649239E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.56730449E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9117121, 0.0000000, 0.0000000, ]
- [ -2.9558561, 5.1196929, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.7314936, ]
lattice_lengths: [ 5.91171, 5.91171, 9.73149, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9453485E+02
convergence: {deltae: -7.994E-14, res2: 2.062E-14, residm: 2.020E-15, diffor: null, }
etotal : -2.20170934E+00
entropy : 0.00000000E+00
fermie : 1.43117986E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.52649239E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.52649239E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.56730449E-06, ]
pressure_GPa: -1.4570E-02
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.35050870
2 2.00000 0.35050870
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
3.86410883161170E-17 3.41312857732960E+00 2.43287339556170E+00
2.95585605435007E+00 1.70656428866480E+00 7.29862018668509E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.91171210870014E+00 5.91171210870014E+00 9.73149358224679E+00
Real space primitive translations (rprimd) [bohr]
5.91171210870014E+00 0.00000000000000E+00 0.00000000000000E+00
-2.95585605435007E+00 5.11969286599440E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.73149358224679E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.94534847488672E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.91171210870014E+00 5.91171210870014E+00 9.73149358224679E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.52649238578464E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.52649238578458E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.56730449029139E-06
Total energy (etotal) [Ha]= -2.20170933600004E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.29992E-07
Relative =-5.90415E-08
--- Iteration: ( 6/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2017094512667 -2.202E+00 1.847E-14 5.880E-08
ETOT 2 -2.2017094514567 -1.900E-10 8.132E-18 3.335E-09
ETOT 3 -2.2017094514699 -1.323E-11 4.193E-13 1.667E-11
ETOT 4 -2.2017094514700 -6.128E-14 1.428E-15 1.617E-14
At SCF step 4, etot is converged :
for the second time, diff in etot= 6.128E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.31185317E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.31185317E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.85895002E-07 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9114464, 0.0000000, 0.0000000, ]
- [ -2.9557232, 5.1194627, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.7338842, ]
lattice_lengths: [ 5.91145, 5.91145, 9.73388, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9458072E+02
convergence: {deltae: -6.128E-14, res2: 1.617E-14, residm: 1.428E-15, diffor: null, }
etotal : -2.20170945E+00
entropy : 0.00000000E+00
fermie : 1.43068491E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.31185317E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.31185317E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -5.85895002E-07, ]
pressure_GPa: -1.9985E-02
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.35054481
2 2.00000 0.35054481
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.09383731531279E-16 3.41297516501452E+00 2.43347106110162E+00
2.95572319538796E+00 1.70648758250726E+00 7.30041318330486E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.91144639077593E+00 5.91144639077593E+00 9.73388424440648E+00
Real space primitive translations (rprimd) [bohr]
5.91144639077593E+00 0.00000000000000E+00 0.00000000000000E+00
-2.95572319538796E+00 5.11946274752178E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.73388424440648E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.94580720385549E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.91144639077593E+00 5.91144639077593E+00 9.73388424440648E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.31185317338455E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.31185317338452E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -5.85895002235622E-07
Total energy (etotal) [Ha]= -2.20170945146997E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.15470E-07
Relative =-5.24456E-08
--- Iteration: ( 7/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2017095549893 -2.202E+00 1.013E-12 7.552E-08
ETOT 2 -2.2017095552437 -2.543E-10 7.491E-17 4.200E-09
ETOT 3 -2.2017095552609 -1.723E-11 6.225E-13 2.062E-11
ETOT 4 -2.2017095552610 -6.439E-14 1.918E-15 3.877E-14
At SCF step 4, etot is converged :
for the second time, diff in etot= 6.439E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.95343700E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.95343700E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.14982057E-07 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9104657, 0.0000000, 0.0000000, ]
- [ -2.9552328, 5.1186134, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.7357688, ]
lattice_lengths: [ 5.91047, 5.91047, 9.73577, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9454000E+02
convergence: {deltae: -6.439E-14, res2: 3.877E-14, residm: 1.918E-15, diffor: null, }
etotal : -2.20170956E+00
entropy : 0.00000000E+00
fermie : 1.43083712E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.95343700E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.95343700E-07, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.14982057E-07, ]
pressure_GPa: -1.3785E-02
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.35052373
2 2.00000 0.35052373
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
3.86641517327038E-17 3.41240895598436E+00 2.43394218974357E+00
2.95523284398399E+00 1.70620447799218E+00 7.30182656923070E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.91046568796799E+00 5.91046568796799E+00 9.73576875897426E+00
Real space primitive translations (rprimd) [bohr]
5.91046568796799E+00 0.00000000000000E+00 0.00000000000000E+00
-2.95523284398399E+00 5.11861343397654E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.73576875897426E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.94540000175309E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.91046568796799E+00 5.91046568796799E+00 9.73576875897426E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
5.95343700123202E-07 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 5.95343700123175E-07 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 2.14982056690832E-07
Total energy (etotal) [Ha]= -2.20170955526097E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.03791E-07
Relative =-4.71411E-08
--- Iteration: ( 8/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2017095799758 -2.202E+00 3.423E-13 1.127E-08
ETOT 2 -2.2017095799961 -2.033E-11 1.854E-18 4.742E-10
ETOT 3 -2.2017095799974 -1.314E-12 4.543E-14 4.629E-12
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.314E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13900357E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.13900357E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.92684914E-07 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9097857, 0.0000000, 0.0000000, ]
- [ -2.9548929, 5.1180246, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.7356536, ]
lattice_lengths: [ 5.90979, 5.90979, 9.73565, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9446875E+02
convergence: {deltae: -1.314E-12, res2: 4.629E-12, residm: 4.543E-14, diffor: null, }
etotal : -2.20170958E+00
entropy : 0.00000000E+00
fermie : 1.43134809E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13900357E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.13900357E-07, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.92684914E-07, ]
pressure_GPa: -4.1237E-03
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.35047746
2 2.00000 0.35047746
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
3.86767338112064E-17 3.41201637181437E+00 2.43391338998252E+00
2.95489285611966E+00 1.70600818590719E+00 7.30174016994756E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.90978571223932E+00 5.90978571223931E+00 9.73565355993007E+00
Real space primitive translations (rprimd) [bohr]
5.90978571223932E+00 0.00000000000000E+00 0.00000000000000E+00
-2.95489285611966E+00 5.11802455772156E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.73565355993007E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.94468748387142E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.90978571223932E+00 5.90978571223931E+00 9.73565355993007E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.13900356674297E-07 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.13900356674297E-07 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.92684914378184E-07
Total energy (etotal) [Ha]= -2.20170957999742E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.47365E-08
Relative =-1.12351E-08
--- Iteration: ( 9/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 9, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2017095823184 -2.202E+00 1.326E-14 1.433E-09
ETOT 2 -2.2017095823200 -1.606E-12 7.140E-19 5.953E-11
ETOT 3 -2.2017095823201 -1.288E-13 2.301E-15 6.991E-13
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.288E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.31811788E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.31811788E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.76235282E-08 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9096164, 0.0000000, 0.0000000, ]
- [ -2.9548082, 5.1178779, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.7352564, ]
lattice_lengths: [ 5.90962, 5.90962, 9.73526, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9443986E+02
convergence: {deltae: -1.288E-13, res2: 6.991E-13, residm: 2.301E-15, diffor: null, }
etotal : -2.20170958E+00
entropy : 0.00000000E+00
fermie : 1.43158048E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.31811788E-09, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.31811788E-09, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.76235282E-08, ]
pressure_GPa: -3.2351E-04
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.35045776
2 2.00000 0.35045776
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-6.27453947274891E-16 3.41191859490943E+00 2.43381409635757E+00
2.95480817883608E+00 1.70595929745472E+00 7.30144228907270E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.90961635767215E+00 5.90961635767215E+00 9.73525638543026E+00
Real space primitive translations (rprimd) [bohr]
5.90961635767215E+00 0.00000000000000E+00 0.00000000000000E+00
-2.95480817883608E+00 5.11787789236415E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.73525638543026E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.94439859240996E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.90961635767215E+00 5.90961635767215E+00 9.73525638543026E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-2.31811788476777E-09 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -2.31811788476777E-09 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 3.76235282218795E-08
Total energy (etotal) [Ha]= -2.20170958232013E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.32271E-09
Relative =-1.05496E-09
At Broyd/MD step 9, gradients are converged :
max grad (force/stress) = 3.7624E-06 < tolmxf= 5.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 65.685E-17; max= 23.006E-16
reduced coordinates (array xred) for 2 atoms
0.333333333333 0.666666666667 0.250000000000
0.666666666667 0.333333333333 0.750000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 1.80550955799049 1.28791894973749
2 1.56361714399538 0.90275477899524 3.86375684921247
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.909616357672 5.909616357672 9.735256385430 bohr
= 3.127234287991 3.127234287991 5.151675798950 angstroms
prteigrs : about to open file t42o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.14316 Average Vxc (hartree)= -0.30707
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 3, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.09747 0.00436 0.20368
occupation numbers for kpt# 1
2.00000 2.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, itime: 9, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 6.87938301362897E-01
hartree : 4.80769575881121E-03
xc : -1.36221958409898E+00
Ewald energy : -2.18788187810052E+00
psp_core : -4.19491703120624E-02
local_psp : 2.25126700310853E-01
non_local_psp : 4.72001012571057E-01
internal : -2.20217692250795E+00
'-kT*entropy' : 4.67340187815452E-04
total_energy : -2.20170958232013E+00
total_energy_eV : -5.99115645927534E+01
band_energy : 1.81457451517870E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.31811788E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.31811788E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.76235282E-08 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.2351E-04 GPa]
- sigma(1 1)= -6.82013713E-05 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -6.82013713E-05 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.10692223E-03 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 4, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 3, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.8000000 0.0000000 0.0000000 G(1)= 0.1724138 0.0995431 0.0000000
R(2)= -2.9000000 5.0229473 0.0000000 G(2)= 0.0000000 0.1990863 0.0000000
R(3)= 0.0000000 0.0000000 9.4000000 G(3)= 0.0000000 0.0000000 0.1063830
Unit cell volume ucvol= 2.7385109E+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= 10 10 18
ecut(hartree)= 3.630 => boxcut(ratio)= 2.02362
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 90.500 90.377
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2003735437080 -2.200E+00 7.397E-04 1.308E-01
ETOT 2 -2.2005269597541 -1.534E-04 1.820E-07 9.843E-03
ETOT 3 -2.2005409692014 -1.401E-05 8.816E-08 3.255E-05
ETOT 4 -2.2005410288513 -5.965E-08 8.136E-10 1.914E-07
ETOT 5 -2.2005410294327 -5.813E-10 4.387E-11 5.613E-10
ETOT 6 -2.2005410294344 -1.778E-12 7.425E-14 2.077E-12
ETOT 7 -2.2005410294345 -1.510E-14 2.202E-14 1.205E-14
At SCF step 7, etot is converged :
for the second time, diff in etot= 1.510E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.70985920E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.70985920E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.57017471E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.8000000, 0.0000000, 0.0000000, ]
- [ -2.9000000, 5.0229473, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4000000, ]
lattice_lengths: [ 5.80000, 5.80000, 9.40000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7385109E+02
convergence: {deltae: -1.510E-14, res2: 1.205E-14, residm: 2.202E-14, diffor: null, }
etotal : -2.20054103E+00
entropy : 0.00000000E+00
fermie : 1.61236016E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.70985920E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.70985920E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.57017471E-04, ]
pressure_GPa: 3.2482E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37462266
2 2.00000 0.37462266
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
4.07081775695891E-17 3.34863156129983E+00 2.35000000000000E+00
2.90000000000000E+00 1.67431578064991E+00 7.05000000000000E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.80000000000000E+00 5.80000000000000E+00 9.40000000000000E+00
Real space primitive translations (rprimd) [bohr]
5.80000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-2.90000000000000E+00 5.02294734194974E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.40000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.73851089083100E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.80000000000000E+00 5.80000000000000E+00 9.40000000000000E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-8.70985920148253E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -8.70985920148254E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.57017471212768E-04
Total energy (etotal) [Ha]= -2.20054102943445E+00
--- Iteration: ( 2/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2005658529712 -2.201E+00 7.293E-13 2.144E-06
ETOT 2 -2.2005658598340 -6.863E-09 2.916E-16 1.141E-07
ETOT 3 -2.2005658602738 -4.399E-10 1.382E-11 4.481E-10
ETOT 4 -2.2005658602751 -1.325E-12 3.122E-14 5.837E-13
ETOT 5 -2.2005658602751 -1.332E-15 2.950E-17 3.764E-15
At SCF step 5, etot is converged :
for the second time, diff in etot= 1.332E-15 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.05314234E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.05314234E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.50329286E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.7959475, 0.0000000, 0.0000000, ]
- [ -2.8979738, 5.0194378, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4131493, ]
lattice_lengths: [ 5.79595, 5.79595, 9.41315, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7385109E+02
convergence: {deltae: -1.332E-15, res2: 3.764E-15, residm: 2.950E-17, diffor: null, }
etotal : -2.20056586E+00
entropy : 0.00000000E+00
fermie : 1.61135686E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -9.05314234E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -9.05314234E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.50329286E-04, ]
pressure_GPa: 3.2500E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37463014
2 2.00000 0.37463014
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-3.32317051122108E-17 3.34629187076683E+00 2.35328733722635E+00
2.89797376856143E+00 1.67314593538342E+00 7.05986201167905E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.79594753712286E+00 5.79594753712286E+00 9.41314934890540E+00
Real space primitive translations (rprimd) [bohr]
5.79594753712286E+00 0.00000000000000E+00 0.00000000000000E+00
-2.89797376856143E+00 5.01943780615025E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.41314934890540E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.73851089083100E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.79594753712286E+00 5.79594753712286E+00 9.41314934890540E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-9.05314233850971E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -9.05314233850972E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.50329286138001E-04
Total energy (etotal) [Ha]= -2.20056586027514E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.48308E-05
Relative =-1.12839E-05
--- Iteration: ( 3/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2006326385454 -2.201E+00 1.392E-11 8.063E-05
ETOT 2 -2.2006329019024 -2.634E-07 1.191E-14 4.238E-06
ETOT 3 -2.2006329184846 -1.658E-08 5.652E-10 1.554E-08
ETOT 4 -2.2006329185303 -4.574E-11 1.153E-12 2.011E-11
ETOT 5 -2.2006329185304 -3.153E-14 1.059E-15 1.461E-13
At SCF step 5, etot is converged :
for the second time, diff in etot= 3.153E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11415077E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.11415077E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.10952027E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.7721192, 0.0000000, 0.0000000, ]
- [ -2.8860596, 4.9988018, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4910282, ]
lattice_lengths: [ 5.77212, 5.77212, 9.49103, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7385109E+02
convergence: {deltae: -3.153E-14, res2: 1.461E-13, residm: 1.059E-15, diffor: null, }
etotal : -2.20063292E+00
entropy : 0.00000000E+00
fermie : 1.60555892E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.11415077E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.11415077E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.10952027E-04, ]
pressure_GPa: 3.2734E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37469172
2 2.00000 0.37469172
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.06805660221455E-16 3.33253456172839E+00 2.37275703831717E+00
2.88605958944643E+00 1.66626728086420E+00 7.11827111495151E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.77211917889285E+00 5.77211917889285E+00 9.49102815326867E+00
Real space primitive translations (rprimd) [bohr]
5.77211917889285E+00 0.00000000000000E+00 0.00000000000000E+00
-2.88605958944643E+00 4.99880184259259E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.49102815326867E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.73851089083100E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.77211917889285E+00 5.77211917889285E+00 9.49102815326867E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.11415077354860E-04 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.11415077354860E-04 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.10952026780124E-04
Total energy (etotal) [Ha]= -2.20063291853038E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.70583E-05
Relative =-3.04727E-05
--- Iteration: ( 4/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2006329225068 -2.201E+00 7.740E-15 4.917E-09
ETOT 2 -2.2006329225229 -1.610E-11 1.330E-18 2.581E-10
ETOT 3 -2.2006329225239 -1.012E-12 3.543E-14 9.384E-13
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.012E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11252219E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.11252219E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.11253460E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.7723015, 0.0000000, 0.0000000, ]
- [ -2.8861508, 4.9989598, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4904285, ]
lattice_lengths: [ 5.77230, 5.77230, 9.49043, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7385109E+02
convergence: {deltae: -1.012E-12, res2: 9.384E-13, residm: 3.543E-14, diffor: null, }
etotal : -2.20063292E+00
entropy : 0.00000000E+00
fermie : 1.60560264E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.11252219E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.11252219E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.11253460E-04, ]
pressure_GPa: 3.2732E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37469114
2 2.00000 0.37469114
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
4.12207021799942E-17 3.33263984349789E+00 2.37260712465985E+00
2.88615076613337E+00 1.66631992174894E+00 7.11782137397956E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.77230153226674E+00 5.77230153226674E+00 9.49042849863941E+00
Real space primitive translations (rprimd) [bohr]
5.77230153226674E+00 0.00000000000000E+00 0.00000000000000E+00
-2.88615076613337E+00 4.99895976524683E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.49042849863941E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.73851089083100E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.77230153226674E+00 5.77230153226674E+00 9.49042849863941E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.11252218609788E-04 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.11252218609788E-04 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.11253460106492E-04
Total energy (etotal) [Ha]= -2.20063292252388E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.99350E-09
Relative =-1.81471E-09
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 8.2766E-08 < tolmxf= 5.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.367E-15; max= 35.431E-15
reduced coordinates (array xred) for 2 atoms
0.333333333333 0.666666666667 0.250000000000
0.666666666667 0.333333333333 0.750000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 1.76355704961803 1.25552961530825
2 1.52728520599235 0.88177852480901 3.76658884592474
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.772301532267 5.772301532267 9.490428498639 bohr
= 3.054570411985 3.054570411985 5.022118461233 angstroms
prteigrs : about to open file t42o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.16056 Average Vxc (hartree)= -0.31444
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 3, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.09021 0.01694 0.22638
occupation numbers for kpt# 1
2.00000 2.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.23927959164433E-01
hartree : 5.84325057197697E-03
xc : -1.38705171096026E+00
Ewald energy : -2.24140021931906E+00
psp_core : -4.51030077817663E-02
local_psp : 2.51516153867943E-01
non_local_psp : 4.91167311028911E-01
internal : -2.20110026342782E+00
'-kT*entropy' : 4.67340903941828E-04
total_energy : -2.20063292252388E+00
total_energy_eV : -5.98822671897510E+01
band_energy : 2.36542639589971E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11252219E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.11252219E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.11253460E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.2732E+00 GPa]
- sigma(1 1)= -3.27315273E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.27315273E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.27318925E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 4, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 6, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.8000000 0.0000000 0.0000000 G(1)= 0.1724138 0.0995431 0.0000000
R(2)= -2.9000000 5.0229473 0.0000000 G(2)= 0.0000000 0.1990863 0.0000000
R(3)= 0.0000000 0.0000000 9.4000000 G(3)= 0.0000000 0.0000000 0.1063830
Unit cell volume ucvol= 2.7385109E+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= 10 10 18
ecut(hartree)= 3.630 => boxcut(ratio)= 2.02362
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 90.500 90.377
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2003735437080 -2.200E+00 7.397E-04 1.308E-01
ETOT 2 -2.2005269597541 -1.534E-04 1.820E-07 9.843E-03
ETOT 3 -2.2005409692014 -1.401E-05 8.816E-08 3.255E-05
ETOT 4 -2.2005410288513 -5.965E-08 8.136E-10 1.914E-07
ETOT 5 -2.2005410294327 -5.813E-10 4.387E-11 5.613E-10
ETOT 6 -2.2005410294344 -1.778E-12 7.425E-14 2.077E-12
ETOT 7 -2.2005410294345 -1.510E-14 2.202E-14 1.205E-14
At SCF step 7, etot is converged :
for the second time, diff in etot= 1.510E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.70985920E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.70985920E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.57017471E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.8000000, 0.0000000, 0.0000000, ]
- [ -2.9000000, 5.0229473, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4000000, ]
lattice_lengths: [ 5.80000, 5.80000, 9.40000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7385109E+02
convergence: {deltae: -1.510E-14, res2: 1.205E-14, residm: 2.202E-14, diffor: null, }
etotal : -2.20054103E+00
entropy : 0.00000000E+00
fermie : 1.61236016E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.70985920E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.70985920E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.57017471E-04, ]
pressure_GPa: 3.2482E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37462266
2 2.00000 0.37462266
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
4.07081775695891E-17 3.34863156129983E+00 2.35000000000000E+00
2.90000000000000E+00 1.67431578064991E+00 7.05000000000000E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.80000000000000E+00 5.80000000000000E+00 9.40000000000000E+00
Real space primitive translations (rprimd) [bohr]
5.80000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-2.90000000000000E+00 5.02294734194974E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.40000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.73851089083100E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.80000000000000E+00 5.80000000000000E+00 9.40000000000000E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-8.70985920148253E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -8.70985920148254E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.57017471212768E-04
Total energy (etotal) [Ha]= -2.20054102943445E+00
--- Iteration: ( 2/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2007285461192 -2.201E+00 1.274E-11 1.610E-05
ETOT 2 -2.2007285910809 -4.496E-08 2.341E-15 8.334E-07
ETOT 3 -2.2007285940231 -2.942E-09 7.822E-11 4.175E-09
ETOT 4 -2.2007285940360 -1.282E-11 3.027E-13 3.301E-12
ETOT 5 -2.2007285940360 -1.066E-14 1.526E-17 4.733E-14
At SCF step 5, etot is converged :
for the second time, diff in etot= 1.066E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.66037331E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.66037331E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.33885167E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.8000000, 0.0000000, 0.0000000, ]
- [ -2.9000000, 5.0229473, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4442789, ]
lattice_lengths: [ 5.80000, 5.80000, 9.44428, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7514107E+02
convergence: {deltae: -1.066E-14, res2: 4.733E-14, residm: 1.526E-17, diffor: null, }
etotal : -2.20072859E+00
entropy : 0.00000000E+00
fermie : 1.59855081E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.66037331E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.66037331E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.33885167E-04, ]
pressure_GPa: 3.0117E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37555169
2 2.00000 0.37555169
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
4.07081775695891E-17 3.34863156129983E+00 2.36106973172050E+00
2.90000000000000E+00 1.67431578064991E+00 7.08320919516150E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.80000000000000E+00 5.80000000000000E+00 9.44427892688200E+00
Real space primitive translations (rprimd) [bohr]
5.80000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-2.90000000000000E+00 5.02294734194974E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.44427892688200E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.75141071248001E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.80000000000000E+00 5.80000000000000E+00 9.44427892688200E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-8.66037331424061E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -8.66037331424063E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.33885167233227E-04
Total energy (etotal) [Ha]= -2.20072859403597E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.87565E-04
Relative =-8.52320E-05
--- Iteration: ( 3/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2012566588455 -2.201E+00 3.050E-10 6.898E-04
ETOT 2 -2.2012587226663 -2.064E-06 7.093E-14 3.701E-05
ETOT 3 -2.2012588587510 -1.361E-07 4.443E-09 1.706E-07
ETOT 4 -2.2012588592443 -4.933E-10 1.472E-11 1.878E-10
ETOT 5 -2.2012588592446 -3.442E-13 1.273E-15 2.223E-12
ETOT 6 -2.2012588592446 1.776E-15 1.926E-17 1.573E-14
At SCF step 6, etot is converged :
for the second time, diff in etot= 1.776E-15 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.58829416E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.58829416E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -6.85827679E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.8000000, 0.0000000, 0.0000000, ]
- [ -2.9000000, 5.0229473, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.7089804, ]
lattice_lengths: [ 5.80000, 5.80000, 9.70898, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.8285265E+02
convergence: {deltae: 1.776E-15, res2: 1.573E-14, residm: 1.926E-17, diffor: null, }
etotal : -2.20125886E+00
entropy : 0.00000000E+00
fermie : 1.51882575E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.58829416E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.58829416E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -6.85827679E-06, ]
pressure_GPa: 1.7518E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36819861
2 2.00000 0.36819861
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
4.07081775695891E-17 3.34863156129983E+00 2.42724511162938E+00
2.90000000000000E+00 1.67431578064991E+00 7.28173533488813E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.80000000000000E+00 5.80000000000000E+00 9.70898044651751E+00
Real space primitive translations (rprimd) [bohr]
5.80000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-2.90000000000000E+00 5.02294734194974E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.70898044651751E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.82852645655888E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.80000000000000E+00 5.80000000000000E+00 9.70898044651751E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-8.58829416061978E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -8.58829416061980E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -6.85827679472562E-06
Total energy (etotal) [Ha]= -2.20125885924464E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.30265E-04
Relative =-2.40921E-04
--- Iteration: ( 4/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2012604123916 -2.201E+00 6.898E-13 2.144E-06
ETOT 2 -2.2012604187724 -6.381E-09 2.117E-16 1.130E-07
ETOT 3 -2.2012604191904 -4.180E-10 1.423E-11 5.519E-10
ETOT 4 -2.2012604191920 -1.642E-12 5.249E-14 5.924E-13
ETOT 5 -2.2012604191920 1.199E-14 5.764E-18 6.649E-15
At SCF step 5, etot is converged :
for the second time, diff in etot= 1.199E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.59425628E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.59425628E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.28520258E-07 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.8000000, 0.0000000, 0.0000000, ]
- [ -2.9000000, 5.0229473, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.7236947, ]
lattice_lengths: [ 5.80000, 5.80000, 9.72369, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.8328132E+02
convergence: {deltae: 1.199E-14, res2: 6.649E-15, residm: 5.764E-18, diffor: null, }
etotal : -2.20126042E+00
entropy : 0.00000000E+00
fermie : 1.51453047E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.59425628E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.59425628E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.28520258E-07, ]
pressure_GPa: 1.6899E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36852227
2 2.00000 0.36852227
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
4.07081775695891E-17 3.34863156129983E+00 2.43092367544810E+00
2.90000000000000E+00 1.67431578064991E+00 7.29277102634430E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.80000000000000E+00 5.80000000000000E+00 9.72369470179240E+00
Real space primitive translations (rprimd) [bohr]
5.80000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-2.90000000000000E+00 5.02294734194974E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.72369470179240E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.83281317446534E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.80000000000000E+00 5.80000000000000E+00 9.72369470179240E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-8.59425628437631E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -8.59425628437632E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -4.28520258475993E-07
Total energy (etotal) [Ha]= -2.20126041919202E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.55995E-06
Relative =-7.08661E-07
--- Iteration: ( 5/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 4, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2012604253090 -2.201E+00 3.238E-15 9.556E-09
ETOT 2 -2.2012604253374 -2.842E-11 1.164E-18 5.033E-10
ETOT 3 -2.2012604253393 -1.872E-12 6.352E-14 2.466E-12
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.872E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.59466984E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.59466984E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.45598068E-09 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.8000000, 0.0000000, 0.0000000, ]
- [ -2.9000000, 5.0229473, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.7246769, ]
lattice_lengths: [ 5.80000, 5.80000, 9.72468, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.8330993E+02
convergence: {deltae: -1.872E-12, res2: 2.466E-12, residm: 6.352E-14, diffor: null, }
etotal : -2.20126043E+00
entropy : 0.00000000E+00
fermie : 1.51424427E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.59466984E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.59466984E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.45598068E-09, ]
pressure_GPa: 1.6858E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.36854391
2 2.00000 0.36854391
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
4.07081775695891E-17 3.34863156129983E+00 2.43116923491438E+00
2.90000000000000E+00 1.67431578064991E+00 7.29350770474314E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.80000000000000E+00 5.80000000000000E+00 9.72467693965752E+00
Real space primitive translations (rprimd) [bohr]
5.80000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-2.90000000000000E+00 5.02294734194974E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.72467693965752E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.83309933075162E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.80000000000000E+00 5.80000000000000E+00 9.72467693965752E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-8.59466984166331E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -8.59466984166331E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.45598068253565E-09
Total energy (etotal) [Ha]= -2.20126042533930E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.14729E-09
Relative =-2.79262E-09
At Broyd/MD step 5, gradients are converged :
max grad (force/stress) = 1.4560E-07 < tolmxf= 5.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.594E-15; max= 63.517E-15
reduced coordinates (array xred) for 2 atoms
0.333333333333 0.666666666667 0.250000000000
0.666666666667 0.333333333333 0.750000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 1.77201950220502 1.28651934934188
2 1.53461390491100 0.88600975110251 3.85955804802563
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.800000000000 5.800000000000 9.724676939658 bohr
= 3.069227809822 3.069227809822 5.146077397368 angstroms
prteigrs : about to open file t42o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.15142 Average Vxc (hartree)= -0.31096
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 3, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.09402 0.00815 0.20775
occupation numbers for kpt# 1
2.00000 2.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, itime: 5, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.06748507147911E-01
hartree : 5.30047390779797E-03
xc : -1.37535731030894E+00
Ewald energy : -2.21598370241197E+00
psp_core : -4.35971576001304E-02
local_psp : 2.38561952353574E-01
non_local_psp : 4.82599470829771E-01
internal : -2.20172776608199E+00
'-kT*entropy' : 4.67340742684032E-04
total_energy : -2.20126042533930E+00
total_energy_eV : -5.98993424097346E+01
band_energy : 2.10212727858831E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.59466984E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.59466984E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.45598068E-09 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.6858E+00 GPa]
- sigma(1 1)= -2.52863874E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.52863874E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.28364234E-05 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 4, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 9, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.8000000 0.0000000 0.0000000 G(1)= 0.1724138 0.0995431 0.0000000
R(2)= -2.9000000 5.0229473 0.0000000 G(2)= 0.0000000 0.1990863 0.0000000
R(3)= 0.0000000 0.0000000 9.4000000 G(3)= 0.0000000 0.0000000 0.1063830
Unit cell volume ucvol= 2.7385109E+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= 10 10 18
ecut(hartree)= 3.630 => boxcut(ratio)= 2.02362
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 90.500 90.377
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2003735437080 -2.200E+00 7.397E-04 1.308E-01
ETOT 2 -2.2005269597541 -1.534E-04 1.820E-07 9.843E-03
ETOT 3 -2.2005409692014 -1.401E-05 8.816E-08 3.255E-05
ETOT 4 -2.2005410288513 -5.965E-08 8.136E-10 1.914E-07
ETOT 5 -2.2005410294327 -5.813E-10 4.387E-11 5.613E-10
ETOT 6 -2.2005410294344 -1.778E-12 7.425E-14 2.077E-12
ETOT 7 -2.2005410294345 -1.510E-14 2.202E-14 1.205E-14
At SCF step 7, etot is converged :
for the second time, diff in etot= 1.510E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.70985920E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.70985920E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.57017471E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.8000000, 0.0000000, 0.0000000, ]
- [ -2.9000000, 5.0229473, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4000000, ]
lattice_lengths: [ 5.80000, 5.80000, 9.40000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7385109E+02
convergence: {deltae: -1.510E-14, res2: 1.205E-14, residm: 2.202E-14, diffor: null, }
etotal : -2.20054103E+00
entropy : 0.00000000E+00
fermie : 1.61236016E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.70985920E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.70985920E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.57017471E-04, ]
pressure_GPa: 3.2482E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37462266
2 2.00000 0.37462266
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
4.07081775695891E-17 3.34863156129983E+00 2.35000000000000E+00
2.90000000000000E+00 1.67431578064991E+00 7.05000000000000E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.80000000000000E+00 5.80000000000000E+00 9.40000000000000E+00
Real space primitive translations (rprimd) [bohr]
5.80000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-2.90000000000000E+00 5.02294734194974E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.40000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.73851089083100E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.80000000000000E+00 5.80000000000000E+00 9.40000000000000E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-8.70985920148253E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -8.70985920148254E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.57017471212768E-04
Total energy (etotal) [Ha]= -2.20054102943445E+00
--- Iteration: ( 2/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2006563184262 -2.201E+00 2.358E-12 5.472E-06
ETOT 2 -2.2006563269922 -8.566E-09 9.719E-16 2.388E-07
ETOT 3 -2.2006563275453 -5.530E-10 1.675E-11 2.469E-09
ETOT 4 -2.2006563275510 -5.793E-12 1.061E-13 7.975E-12
ETOT 5 -2.2006563275510 -8.882E-16 2.463E-16 5.523E-14
At SCF step 5, etot is converged :
for the second time, diff in etot= 8.882E-16 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.38748875E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -7.38748875E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.56027179E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.8151552, 0.0000000, 0.0000000, ]
- [ -2.9075776, 5.0360721, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4000000, ]
lattice_lengths: [ 5.81516, 5.81516, 9.40000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7528408E+02
convergence: {deltae: -8.882E-16, res2: 5.523E-14, residm: 2.463E-16, diffor: null, }
etotal : -2.20065633E+00
entropy : 0.00000000E+00
fermie : 1.60077380E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -7.38748875E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -7.38748875E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.56027179E-04, ]
pressure_GPa: 2.9791E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37562595
2 2.00000 0.37562595
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.07601985747674E-16 3.35738139412480E+00 2.35000000000000E+00
2.90757757750529E+00 1.67869069706240E+00 7.05000000000000E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.81515515501058E+00 5.81515515501058E+00 9.40000000000000E+00
Real space primitive translations (rprimd) [bohr]
5.81515515501058E+00 0.00000000000000E+00 0.00000000000000E+00
-2.90757757750529E+00 5.03607209118720E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.40000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.75284081471478E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.81515515501058E+00 5.81515515501058E+00 9.40000000000000E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-7.38748875242398E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -7.38748875242399E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.56027178981355E-04
Total energy (etotal) [Ha]= -2.20065632755105E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.15298E-04
Relative =-5.23940E-05
--- Iteration: ( 3/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2009706548665 -2.201E+00 4.546E-11 1.817E-04
ETOT 2 -2.2009709312237 -2.764E-07 8.471E-14 8.400E-06
ETOT 3 -2.2009709503707 -1.915E-08 5.313E-10 9.501E-08
ETOT 4 -2.2009709505978 -2.272E-10 3.860E-12 2.874E-10
ETOT 5 -2.2009709505984 -5.596E-13 8.945E-15 2.075E-12
ETOT 6 -2.2009709505984 -1.599E-14 1.739E-16 1.602E-14
At SCF step 6, etot is converged :
for the second time, diff in etot= 1.599E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.23326826E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.23326826E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.50351545E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9028261, 0.0000000, 0.0000000, ]
- [ -2.9514131, 5.1119974, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4000000, ]
lattice_lengths: [ 5.90283, 5.90283, 9.40000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.8364718E+02
convergence: {deltae: -1.599E-14, res2: 1.602E-14, residm: 1.739E-16, diffor: null, }
etotal : -2.20097095E+00
entropy : 0.00000000E+00
fermie : 1.53568989E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.23326826E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.23326826E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.50351545E-04, ]
pressure_GPa: 1.5379E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.38151490
2 2.00000 0.38151490
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
3.88055124866892E-17 3.40799823844981E+00 2.35000000000000E+00
2.95141305055015E+00 1.70399911922491E+00 7.05000000000000E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.90282610110031E+00 5.90282610110031E+00 9.40000000000000E+00
Real space primitive translations (rprimd) [bohr]
5.90282610110031E+00 0.00000000000000E+00 0.00000000000000E+00
-2.95141305055015E+00 5.11199735767472E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.40000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.83647175457398E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.90282610110031E+00 5.90282610110031E+00 9.40000000000000E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-3.23326826377591E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -3.23326826377594E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.50351545396402E-04
Total energy (etotal) [Ha]= -2.20097095059842E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.14623E-04
Relative =-1.42958E-04
--- Iteration: ( 4/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2009716285868 -2.201E+00 9.606E-13 3.701E-07
ETOT 2 -2.2009716291031 -5.163E-10 1.802E-16 1.592E-08
ETOT 3 -2.2009716291381 -3.499E-11 1.009E-12 1.842E-10
ETOT 4 -2.2009716291386 -4.587E-13 8.877E-15 5.704E-13
At SCF step 4, etot is converged :
for the second time, diff in etot= 4.587E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.79422769E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.79422769E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.50100752E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9069665, 0.0000000, 0.0000000, ]
- [ -2.9534832, 5.1155830, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4000000, ]
lattice_lengths: [ 5.90697, 5.90697, 9.40000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.8404523E+02
convergence: {deltae: -4.587E-13, res2: 5.704E-13, residm: 8.877E-15, diffor: null, }
etotal : -2.20097163E+00
entropy : 0.00000000E+00
fermie : 1.53269557E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.79422769E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.79422769E-07, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.50100752E-04, ]
pressure_GPa: 1.4756E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.38179653
2 2.00000 0.38179653
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.09300836241507E-16 3.41038867832837E+00 2.35000000000000E+00
2.95348323221121E+00 1.70519433916419E+00 7.05000000000000E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.90696646442241E+00 5.90696646442241E+00 9.40000000000000E+00
Real space primitive translations (rprimd) [bohr]
5.90696646442241E+00 0.00000000000000E+00 0.00000000000000E+00
-2.95348323221121E+00 5.11558301749256E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.40000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.84045226904795E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.90696646442241E+00 5.90696646442241E+00 9.40000000000000E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.79422768526241E-07 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.79422768526268E-07 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.50100752491850E-04
Total energy (etotal) [Ha]= -2.20097162913857E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.78540E-07
Relative =-3.08291E-07
--- Iteration: ( 5/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 5, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2009716312403 -2.201E+00 5.703E-15 1.274E-09
ETOT 2 -2.2009716312420 -1.766E-12 6.335E-19 5.457E-11
ETOT 3 -2.2009716312422 -1.168E-13 3.468E-15 6.312E-13
At SCF step 3, etot is converged :
for the second time, diff in etot= 1.168E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.13214895E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.13214895E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.50085909E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9072101, 0.0000000, 0.0000000, ]
- [ -2.9536050, 5.1157940, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4000000, ]
lattice_lengths: [ 5.90721, 5.90721, 9.40000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.8406866E+02
convergence: {deltae: -1.168E-13, res2: 6.312E-13, residm: 3.468E-15, diffor: null, }
etotal : -2.20097163E+00
entropy : 0.00000000E+00
fermie : 1.53251958E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.13214895E-10, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.13214895E-10, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.50085909E-04, ]
pressure_GPa: 1.4719E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.38181311
2 2.00000 0.38181311
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.09305344125867E-16 3.41052933267569E+00 2.35000000000000E+00
2.95360504244914E+00 1.70526466633785E+00 7.05000000000000E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.90721008489828E+00 5.90721008489828E+00 9.40000000000000E+00
Real space primitive translations (rprimd) [bohr]
5.90721008489828E+00 0.00000000000000E+00 0.00000000000000E+00
-2.95360504244914E+00 5.11579399901354E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.40000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.84068657090408E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.90721008489828E+00 5.90721008489828E+00 9.40000000000000E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-3.13214895236421E-10 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -3.13214895263526E-10 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.50085908943286E-04
Total energy (etotal) [Ha]= -2.20097163124216E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.10359E-09
Relative =-9.55757E-10
At Broyd/MD step 5, gradients are converged :
max grad (force/stress) = 3.1321E-08 < tolmxf= 5.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.446E-16; max= 34.679E-16
reduced coordinates (array xred) for 2 atoms
0.333333333333 0.666666666667 0.250000000000
0.666666666667 0.333333333333 0.750000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 1.80477439207964 1.24356644018650
2 1.56298047164058 0.90238719603982 3.73069932055950
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.907210084898 5.907210084898 9.400000000000 bohr
= 3.125960943281 3.125960943281 4.974265760746 angstroms
prteigrs : about to open file t42o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.15325 Average Vxc (hartree)= -0.31069
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 3, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.09340 0.01561 0.22925
occupation numbers for kpt# 1
2.00000 2.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, itime: 5, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.06301039913237E-01
hartree : 5.46656727408783E-03
xc : -1.37442892099432E+00
Ewald energy : -2.21397790592951E+00
psp_core : -4.34807131785371E-02
local_psp : 2.38484648562400E-01
non_local_psp : 4.80196312425923E-01
internal : -2.20143897192672E+00
'-kT*entropy' : 4.67340684553214E-04
total_energy : -2.20097163124216E+00
total_energy_eV : -5.98914839227009E+01
band_energy : 2.08586541508591E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.13214895E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.13214895E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.50085909E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.4719E+00 GPa]
- sigma(1 1)= -9.21509882E-06 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -9.21509882E-06 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.41567915E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 4, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 2, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.8000000 0.0000000 0.0000000 G(1)= 0.1724138 0.0995431 0.0000000
R(2)= -2.9000000 5.0229473 0.0000000 G(2)= 0.0000000 0.1990863 0.0000000
R(3)= 0.0000000 0.0000000 9.4000000 G(3)= 0.0000000 0.0000000 0.1063830
Unit cell volume ucvol= 2.7385109E+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= 10 10 16
ecut(hartree)= 3.060 => boxcut(ratio)= 2.16145
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
- Troullier-Martins psp for element Mg Thu Oct 27 17:30:49 EDT 1994
- 12.00000 2.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 3.352 8.820 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.127 1.670 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.54196289048337 0.05499530377757 0.78827945413088 rchrg,fchrg,qchrg
pspatm : epsatm= -1.54393848
--- l ekb(1:nproj) -->
0 1.755924
1 0.853613
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 69.813 69.761
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.1999365349846 -2.200E+00 7.022E-04 1.167E-01
ETOT 2 -2.2005269376860 -5.904E-04 4.503E-06 8.714E-03
ETOT 3 -2.2005409621186 -1.402E-05 8.306E-08 3.211E-05
ETOT 4 -2.2005410294747 -6.736E-08 2.866E-08 1.862E-07
ETOT 5 -2.2005410301206 -6.459E-10 1.886E-10 9.146E-10
ETOT 6 -2.2005410301230 -2.387E-12 7.807E-11 1.475E-11
ETOT 7 -2.2005410301230 -4.841E-14 6.306E-13 4.165E-14
At SCF step 7, etot is converged :
for the second time, diff in etot= 4.841E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.70985998E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.70985998E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.57017461E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.8000000, 0.0000000, 0.0000000, ]
- [ -2.9000000, 5.0229473, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4000000, ]
lattice_lengths: [ 5.80000, 5.80000, 9.40000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7385109E+02
convergence: {deltae: -4.841E-14, res2: 4.165E-14, residm: 6.306E-13, diffor: null, }
etotal : -2.20054103E+00
entropy : 0.00000000E+00
fermie : 1.61236015E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.70985998E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.70985998E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.57017461E-04, ]
pressure_GPa: 3.2482E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.38939277
2 2.00000 0.38939277
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
4.07081775695891E-17 3.34863156129983E+00 2.35000000000000E+00
2.90000000000000E+00 1.67431578064991E+00 7.05000000000000E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.80000000000000E+00 5.80000000000000E+00 9.40000000000000E+00
Real space primitive translations (rprimd) [bohr]
5.80000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-2.90000000000000E+00 5.02294734194974E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.40000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.73851089083100E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.80000000000000E+00 5.80000000000000E+00 9.40000000000000E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-8.70985998351559E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -8.70985998351560E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.57017460685289E-04
Total energy (etotal) [Ha]= -2.20054103012304E+00
--- Iteration: ( 2/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2008437295518 -2.201E+00 2.348E-12 1.508E-05
ETOT 2 -2.2008437528020 -2.325E-08 2.941E-15 6.642E-07
ETOT 3 -2.2008437544079 -1.606E-09 3.148E-11 6.611E-09
ETOT 4 -2.2008437544259 -1.798E-11 2.527E-13 1.221E-11
ETOT 5 -2.2008437544260 -2.442E-14 1.539E-16 1.494E-13
At SCF step 5, etot is converged :
for the second time, diff in etot= 2.442E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.34228552E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -7.34228552E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.33142188E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.8151552, 0.0000000, 0.0000000, ]
- [ -2.9075776, 5.0360721, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4442789, ]
lattice_lengths: [ 5.81516, 5.81516, 9.44428, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7658081E+02
convergence: {deltae: -2.442E-14, res2: 1.494E-13, residm: 1.539E-16, diffor: null, }
etotal : -2.20084375E+00
entropy : 0.00000000E+00
fermie : 1.58700380E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -7.34228552E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -7.34228552E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.33142188E-04, ]
pressure_GPa: 2.7458E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.39138973
2 2.00000 0.39138973
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.07601985772852E-16 3.35738139491042E+00 2.36106973097831E+00
2.90757757818566E+00 1.67869069745521E+00 7.08320919293494E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.81515515637132E+00 5.81515515637132E+00 9.44427892391326E+00
Real space primitive translations (rprimd) [bohr]
5.81515515637132E+00 0.00000000000000E+00 0.00000000000000E+00
-2.90757757818566E+00 5.03607209236563E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.44427892391326E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.76580813824109E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.81515515637132E+00 5.81515515637132E+00 9.44427892391326E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-7.34228552055308E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -7.34228552055308E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.33142188458525E-04
Total energy (etotal) [Ha]= -2.20084375442595E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.02724E-04
Relative =-1.37559E-04
--- Iteration: ( 3/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2017001372765 -2.202E+00 1.082E-10 5.458E-04
ETOT 2 -2.2017010497307 -9.125E-07 4.944E-14 2.635E-05
ETOT 3 -2.2017011180963 -6.837E-08 1.176E-09 2.804E-07
ETOT 4 -2.2017011189183 -8.220E-10 1.337E-11 4.384E-10
ETOT 5 -2.2017011189192 -8.291E-13 3.581E-15 6.082E-12
ETOT 6 -2.2017011189192 -1.776E-14 3.275E-16 4.432E-14
At SCF step 6, etot is converged :
for the second time, diff in etot= 1.776E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.13737813E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.13737813E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.16464377E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9038326, 0.0000000, 0.0000000, ]
- [ -2.9519163, 5.1128690, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.7048928, ]
lattice_lengths: [ 5.90383, 5.90383, 9.70489, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9294727E+02
convergence: {deltae: -1.776E-14, res2: 4.432E-14, residm: 3.275E-16, diffor: null, }
etotal : -2.20170112E+00
entropy : 0.00000000E+00
fermie : 1.44434975E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.13737813E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.13737813E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.16464377E-05, ]
pressure_GPa: 1.7575E-01
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37389262
2 2.00000 0.37389262
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-4.05302322065942E-16 3.40857936369059E+00 2.42622319759452E+00
2.95191631977145E+00 1.70428968184530E+00 7.27866959278357E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.90383263954290E+00 5.90383263954290E+00 9.70489279037809E+00
Real space primitive translations (rprimd) [bohr]
5.90383263954290E+00 0.00000000000000E+00 0.00000000000000E+00
-2.95191631977145E+00 5.11286904553589E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.70489279037809E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.92947266018850E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.90383263954290E+00 5.90383263954290E+00 9.70489279037809E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-3.13737813400046E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -3.13737813400041E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.16464377153173E-05
Total energy (etotal) [Ha]= -2.20170111891917E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.57364E-04
Relative =-3.89486E-04
--- Iteration: ( 4/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2017062989487 -2.202E+00 4.745E-13 3.427E-06
ETOT 2 -2.2017063049810 -6.032E-09 3.126E-16 1.567E-07
ETOT 3 -2.2017063054227 -4.418E-10 8.544E-12 1.662E-09
ETOT 4 -2.2017063054284 -5.608E-12 1.003E-13 1.818E-12
ETOT 5 -2.2017063054284 -1.332E-15 1.449E-17 2.372E-14
At SCF step 5, etot is converged :
for the second time, diff in etot= 1.332E-15 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.67576136E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.67576136E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.64919237E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9105914, 0.0000000, 0.0000000, ]
- [ -2.9552957, 5.1187223, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.7266984, ]
lattice_lengths: [ 5.91059, 5.91059, 9.72670, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9427811E+02
convergence: {deltae: -1.332E-15, res2: 2.372E-14, residm: 1.449E-17, diffor: null, }
etotal : -2.20170631E+00
entropy : 0.00000000E+00
fermie : 1.43333624E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.67576136E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.67576136E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.64919237E-06, ]
pressure_GPa: -6.8878E-03
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37485646
2 2.00000 0.37485646
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-3.53530436151218E-17 3.41248156392933E+00 2.43167458858867E+00
2.95529572430885E+00 1.70624078196467E+00 7.29502376576602E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.91059144861771E+00 5.91059144861771E+00 9.72669835435469E+00
Real space primitive translations (rprimd) [bohr]
5.91059144861771E+00 0.00000000000000E+00 0.00000000000000E+00
-2.95529572430885E+00 5.11872234589400E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.72669835435469E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.94278112372012E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.91059144861771E+00 5.91059144861771E+00 9.72669835435469E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.67576136482961E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.67576136482964E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -2.64919237134321E-06
Total energy (etotal) [Ha]= -2.20170630542835E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.18651E-06
Relative =-2.35568E-06
--- Iteration: ( 5/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2017064325662 -2.202E+00 2.844E-15 3.521E-08
ETOT 2 -2.2017064326762 -1.100E-10 1.345E-17 1.911E-09
ETOT 3 -2.2017064326840 -7.785E-12 2.111E-13 1.249E-11
ETOT 4 -2.2017064326841 -3.419E-14 1.153E-15 8.998E-15
At SCF step 4, etot is converged :
for the second time, diff in etot= 3.419E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.73205705E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.73205705E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.74434613E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9106938, 0.0000000, 0.0000000, ]
- [ -2.9553469, 5.1188110, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.7288743, ]
lattice_lengths: [ 5.91069, 5.91069, 9.72887, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9435414E+02
convergence: {deltae: -3.419E-14, res2: 8.998E-15, residm: 1.153E-15, diffor: null, }
etotal : -2.20170643E+00
entropy : 0.00000000E+00
fermie : 1.43264301E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.73205705E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.73205705E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.74434613E-06, ]
pressure_GPa: -1.6866E-02
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37491482
2 2.00000 0.37491482
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
3.34719404735228E-16 3.41254063500904E+00 2.43221858487868E+00
2.95534688136451E+00 1.70627031750452E+00 7.29665575463605E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.91069376272902E+00 5.91069376272902E+00 9.72887433951473E+00
Real space primitive translations (rprimd) [bohr]
5.91069376272902E+00 0.00000000000000E+00 0.00000000000000E+00
-2.95534688136451E+00 5.11881095251356E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.72887433951473E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.94354136551388E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.91069376272902E+00 5.91069376272902E+00 9.72887433951473E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.73205704705922E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.73205704705922E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.74434612828562E-06
Total energy (etotal) [Ha]= -2.20170643268407E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.27256E-07
Relative =-5.77987E-08
--- Iteration: ( 6/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2017066451915 -2.202E+00 3.509E-14 1.452E-07
ETOT 2 -2.2017066457398 -5.483E-10 2.520E-17 8.291E-09
ETOT 3 -2.2017066457777 -3.787E-11 1.266E-12 3.806E-11
ETOT 4 -2.2017066457778 -1.199E-13 3.706E-15 4.520E-14
At SCF step 4, etot is converged :
for the second time, diff in etot= 1.199E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.16343666E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.16343666E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.77921810E-07 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9099643, 0.0000000, 0.0000000, ]
- [ -2.9549822, 5.1181792, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.7325854, ]
lattice_lengths: [ 5.90996, 5.90996, 9.73259, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9439374E+02
convergence: {deltae: -1.199E-13, res2: 4.520E-14, residm: 3.706E-15, diffor: null, }
etotal : -2.20170665E+00
entropy : 0.00000000E+00
fermie : 1.43209721E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.16343666E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.16343666E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.77921810E-07, ]
pressure_GPa: -2.1075E-02
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37495427
2 2.00000 0.37495427
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
3.86734291024409E-17 3.41211948485309E+00 2.43314634579134E+00
2.95498215463065E+00 1.70605974242654E+00 7.29943903737401E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.90996430926129E+00 5.90996430926129E+00 9.73258538316535E+00
Real space primitive translations (rprimd) [bohr]
5.90996430926129E+00 0.00000000000000E+00 0.00000000000000E+00
-2.95498215463065E+00 5.11817922727963E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.73258538316535E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.94393739677908E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.90996430926129E+00 5.90996430926129E+00 9.73258538316535E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.16343666059328E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.16343666059320E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.77921809585093E-07
Total energy (etotal) [Ha]= -2.20170664577782E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.13094E-07
Relative =-9.67857E-08
--- Iteration: ( 7/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 7, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2017067233487 -2.202E+00 8.821E-15 4.027E-08
ETOT 2 -2.2017067234885 -1.398E-10 1.979E-17 2.114E-09
ETOT 3 -2.2017067234978 -9.310E-12 3.447E-13 1.288E-11
ETOT 4 -2.2017067234978 -4.929E-14 1.464E-15 2.879E-14
At SCF step 4, etot is converged :
for the second time, diff in etot= 4.929E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.15276562E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.15276562E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.65453519E-07 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, itime: 7, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9089593, 0.0000000, 0.0000000, ]
- [ -2.9544797, 5.1173089, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.7335812, ]
lattice_lengths: [ 5.90896, 5.90896, 9.73358, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9432374E+02
convergence: {deltae: -4.929E-14, res2: 2.879E-14, residm: 1.464E-15, diffor: null, }
etotal : -2.20170672E+00
entropy : 0.00000000E+00
fermie : 1.43252032E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.15276562E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.15276562E-07, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.65453519E-07, ]
pressure_GPa: -1.0749E-02
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37491106
2 2.00000 0.37491106
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
3.34751498114220E-16 3.41153926209985E+00 2.43339529728657E+00
2.95447966698649E+00 1.70576963104993E+00 7.30018589185970E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.90895933397298E+00 5.90895933397298E+00 9.73358118914626E+00
Real space primitive translations (rprimd) [bohr]
5.90895933397298E+00 0.00000000000000E+00 0.00000000000000E+00
-2.95447966698649E+00 5.11730889314978E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.73358118914626E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.94323737440276E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.90895933397298E+00 5.90895933397298E+00 9.73358118914626E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
4.15276562080476E-07 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 4.15276562080368E-07 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 2.65453519291157E-07
Total energy (etotal) [Ha]= -2.20170672349781E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.77200E-08
Relative =-3.52999E-08
--- Iteration: ( 8/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 8, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2017067374692 -2.202E+00 1.786E-15 5.548E-09
ETOT 2 -2.2017067374753 -6.155E-12 1.179E-17 2.060E-10
ETOT 3 -2.2017067374757 -3.917E-13 9.406E-15 2.332E-12
At SCF step 3, etot is converged :
for the second time, diff in etot= 3.917E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.47982265E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.47982265E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.14462125E-07 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, itime: 8, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9084378, 0.0000000, 0.0000000, ]
- [ -2.9542189, 5.1168572, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.7331825, ]
lattice_lengths: [ 5.90844, 5.90844, 9.73318, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9425973E+02
convergence: {deltae: -3.917E-13, res2: 2.332E-12, residm: 9.406E-15, diffor: null, }
etotal : -2.20170674E+00
entropy : 0.00000000E+00
fermie : 1.43300112E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.47982265E-08, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.47982265E-08, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.14462125E-07, ]
pressure_GPa: -1.8051E-03
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37486691
2 2.00000 0.37486691
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.09328061433512E-16 3.41123815478044E+00 2.43329561877180E+00
2.95421890039861E+00 1.70561907739022E+00 7.29988685631539E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.90843780079723E+00 5.90843780079723E+00 9.73318247508719E+00
Real space primitive translations (rprimd) [bohr]
5.90843780079723E+00 0.00000000000000E+00 0.00000000000000E+00
-2.95421890039861E+00 5.11685723217066E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.73318247508719E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.94259730691963E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.90843780079723E+00 5.90843780079723E+00 9.73318247508719E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
3.47982265303860E-08 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.47982265303589E-08 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.14462124917793E-07
Total energy (etotal) [Ha]= -2.20170673747571E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.39779E-08
Relative =-6.34867E-09
--- Iteration: ( 9/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 6, itime: 9, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2017067380347 -2.202E+00 5.787E-17 4.127E-10
ETOT 2 -2.2017067380356 -9.170E-13 1.825E-19 2.006E-11
ETOT 3 -2.2017067380357 -6.883E-14 1.267E-15 1.875E-13
At SCF step 3, etot is converged :
for the second time, diff in etot= 6.883E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.57022099E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.57022099E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.42354933E-08 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, itime: 9, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9083831, 0.0000000, 0.0000000, ]
- [ -2.9541915, 5.1168098, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.7329380, ]
lattice_lengths: [ 5.90838, 5.90838, 9.73294, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9424689E+02
convergence: {deltae: -6.883E-14, res2: 1.875E-13, residm: 1.267E-15, diffor: null, }
etotal : -2.20170674E+00
entropy : 0.00000000E+00
fermie : 1.43310947E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.57022099E-09, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.57022099E-09, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.42354933E-08, ]
pressure_GPa: -6.9581E-05
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37485750
2 2.00000 0.37485750
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-3.53121801117521E-17 3.41120654688426E+00 2.43323449606653E+00
2.95419152715756E+00 1.70560327344213E+00 7.29970348819958E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.90838305431512E+00 5.90838305431512E+00 9.73293798426610E+00
Real space primitive translations (rprimd) [bohr]
5.90838305431512E+00 0.00000000000000E+00 0.00000000000000E+00
-2.95419152715756E+00 5.11680982032638E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.73293798426610E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.94246886141507E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.90838305431512E+00 5.90838305431512E+00 9.73293798426610E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-3.57022099294817E-09 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -3.57022099305659E-09 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.42354933076107E-08
Total energy (etotal) [Ha]= -2.20170673803565E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.59944E-10
Relative =-2.54323E-10
At Broyd/MD step 9, gradients are converged :
max grad (force/stress) = 1.4235E-06 < tolmxf= 5.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 62.134E-17; max= 12.668E-16
reduced coordinates (array xred) for 2 atoms
0.333333333333 0.666666666667 0.250000000000
0.666666666667 0.333333333333 0.750000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 1.80513275840414 1.28761223847338
2 1.56329082598147 0.90256637920207 3.86283671542014
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.908383054315 5.908383054315 9.732937984266 bohr
= 3.126581651963 3.126581651963 5.150448953894 angstroms
prteigrs : about to open file t42o_DS6_EIG
Fermi (or HOMO) energy (hartree) = 0.14331 Average Vxc (hartree)= -0.30714
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 3, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.09741 0.00447 0.20388
occupation numbers for kpt# 1
2.00000 2.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 6, itime: 9, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 6.88249520027474E-01
hartree : 4.81663425524086E-03
xc : -1.36243949784391E+00
Ewald energy : -2.18836019065871E+00
psp_core : -4.19766814321367E-02
local_psp : 2.25366474620799E-01
non_local_psp : 4.72169662793790E-01
internal : -2.20217407823745E+00
'-kT*entropy' : 4.67340201795292E-04
total_energy : -2.20170673803565E+00
total_energy_eV : -5.99114871958367E+01
band_energy : 1.81941045629425E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.57022099E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.57022099E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.42354933E-08 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.9581E-05 GPa]
- sigma(1 1)= -1.05039510E-04 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.05039510E-04 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.18822602E-04 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 2, nkpt: 4, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 74, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 2, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.8000000 0.0000000 0.0000000 G(1)= 0.1724138 0.0995431 0.0000000
R(2)= -2.9000000 5.0229473 0.0000000 G(2)= 0.0000000 0.1990863 0.0000000
R(3)= 0.0000000 0.0000000 9.4000000 G(3)= 0.0000000 0.0000000 0.1063830
Unit cell volume ucvol= 2.7385109E+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= 10 10 16
ecut(hartree)= 3.060 => boxcut(ratio)= 2.16145
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 69.813 69.761
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: (1/4) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 7, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.1999365349846 -2.200E+00 7.022E-04 1.167E-01
ETOT 2 -2.2005269376860 -5.904E-04 4.503E-06 8.714E-03
ETOT 3 -2.2005409621186 -1.402E-05 8.306E-08 3.211E-05
ETOT 4 -2.2005410294747 -6.736E-08 2.866E-08 1.862E-07
ETOT 5 -2.2005410301206 -6.459E-10 1.886E-10 9.146E-10
ETOT 6 -2.2005410301230 -2.387E-12 7.807E-11 1.475E-11
ETOT 7 -2.2005410301230 -4.841E-14 6.306E-13 4.165E-14
At SCF step 7, etot is converged :
for the second time, diff in etot= 4.841E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.70985998E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.70985998E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.57017461E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 7, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.8000000, 0.0000000, 0.0000000, ]
- [ -2.9000000, 5.0229473, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4000000, ]
lattice_lengths: [ 5.80000, 5.80000, 9.40000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7385109E+02
convergence: {deltae: -4.841E-14, res2: 4.165E-14, residm: 6.306E-13, diffor: null, }
etotal : -2.20054103E+00
entropy : 0.00000000E+00
fermie : 1.61236015E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.70985998E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.70985998E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.57017461E-04, ]
pressure_GPa: 3.2482E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.38939277
2 2.00000 0.38939277
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
4.07081775695891E-17 3.34863156129983E+00 2.35000000000000E+00
2.90000000000000E+00 1.67431578064991E+00 7.05000000000000E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.80000000000000E+00 5.80000000000000E+00 9.40000000000000E+00
Real space primitive translations (rprimd) [bohr]
5.80000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-2.90000000000000E+00 5.02294734194974E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.40000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.73851089083100E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.80000000000000E+00 5.80000000000000E+00 9.40000000000000E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-8.70985998351559E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -8.70985998351560E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.57017460685289E-04
Total energy (etotal) [Ha]= -2.20054103012304E+00
--- Iteration: (2/4) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 7, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2008437295518 -2.201E+00 2.348E-12 1.508E-05
ETOT 2 -2.2008437528020 -2.325E-08 2.941E-15 6.642E-07
ETOT 3 -2.2008437544079 -1.606E-09 3.148E-11 6.611E-09
ETOT 4 -2.2008437544259 -1.798E-11 2.527E-13 1.221E-11
ETOT 5 -2.2008437544260 -2.442E-14 1.539E-16 1.494E-13
At SCF step 5, etot is converged :
for the second time, diff in etot= 2.442E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.34228552E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -7.34228552E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.33142188E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 7, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.8151552, 0.0000000, 0.0000000, ]
- [ -2.9075776, 5.0360721, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4442789, ]
lattice_lengths: [ 5.81516, 5.81516, 9.44428, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7658081E+02
convergence: {deltae: -2.442E-14, res2: 1.494E-13, residm: 1.539E-16, diffor: null, }
etotal : -2.20084375E+00
entropy : 0.00000000E+00
fermie : 1.58700380E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -7.34228552E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -7.34228552E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.33142188E-04, ]
pressure_GPa: 2.7458E+00
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.39138973
2 2.00000 0.39138973
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.07601985772852E-16 3.35738139491042E+00 2.36106973097831E+00
2.90757757818566E+00 1.67869069745521E+00 7.08320919293494E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.81515515637132E+00 5.81515515637132E+00 9.44427892391326E+00
Real space primitive translations (rprimd) [bohr]
5.81515515637132E+00 0.00000000000000E+00 0.00000000000000E+00
-2.90757757818566E+00 5.03607209236563E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.44427892391326E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.76580813824109E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.81515515637132E+00 5.81515515637132E+00 9.44427892391326E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-7.34228552055308E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -7.34228552055308E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.33142188458525E-04
Total energy (etotal) [Ha]= -2.20084375442595E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.02724E-04
Relative =-1.37559E-04
--- Iteration: (3/4) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 7, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2017001372765 -2.202E+00 1.082E-10 5.458E-04
ETOT 2 -2.2017010497307 -9.125E-07 4.944E-14 2.635E-05
ETOT 3 -2.2017011180963 -6.837E-08 1.176E-09 2.804E-07
ETOT 4 -2.2017011189183 -8.220E-10 1.337E-11 4.384E-10
ETOT 5 -2.2017011189192 -8.291E-13 3.581E-15 6.082E-12
ETOT 6 -2.2017011189192 -1.776E-14 3.275E-16 4.432E-14
At SCF step 6, etot is converged :
for the second time, diff in etot= 1.776E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.13737813E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.13737813E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.16464377E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 7, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9038326, 0.0000000, 0.0000000, ]
- [ -2.9519163, 5.1128690, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.7048928, ]
lattice_lengths: [ 5.90383, 5.90383, 9.70489, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9294727E+02
convergence: {deltae: -1.776E-14, res2: 4.432E-14, residm: 3.275E-16, diffor: null, }
etotal : -2.20170112E+00
entropy : 0.00000000E+00
fermie : 1.44434975E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.13737813E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.13737813E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.16464377E-05, ]
pressure_GPa: 1.7575E-01
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37389262
2 2.00000 0.37389262
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-4.05302322065942E-16 3.40857936369059E+00 2.42622319759452E+00
2.95191631977145E+00 1.70428968184530E+00 7.27866959278357E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.90383263954290E+00 5.90383263954290E+00 9.70489279037809E+00
Real space primitive translations (rprimd) [bohr]
5.90383263954290E+00 0.00000000000000E+00 0.00000000000000E+00
-2.95191631977145E+00 5.11286904553589E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.70489279037809E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.92947266018850E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.90383263954290E+00 5.90383263954290E+00 9.70489279037809E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-3.13737813400046E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -3.13737813400041E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.16464377153173E-05
Total energy (etotal) [Ha]= -2.20170111891917E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.57364E-04
Relative =-3.89486E-04
--- Iteration: (4/4) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 7, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.2017062989487 -2.202E+00 4.745E-13 3.427E-06
ETOT 2 -2.2017063049810 -6.032E-09 3.126E-16 1.567E-07
ETOT 3 -2.2017063054227 -4.418E-10 8.544E-12 1.662E-09
ETOT 4 -2.2017063054284 -5.608E-12 1.003E-13 1.818E-12
ETOT 5 -2.2017063054284 -1.332E-15 1.449E-17 2.372E-14
At SCF step 5, etot is converged :
for the second time, diff in etot= 1.332E-15 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.67576136E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.67576136E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.64919237E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 7, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.9105914, 0.0000000, 0.0000000, ]
- [ -2.9552957, 5.1187223, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.7266984, ]
lattice_lengths: [ 5.91059, 5.91059, 9.72670, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9427811E+02
convergence: {deltae: -1.332E-15, res2: 2.372E-14, residm: 1.449E-17, diffor: null, }
etotal : -2.20170631E+00
entropy : 0.00000000E+00
fermie : 1.43333624E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.67576136E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.67576136E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.64919237E-06, ]
pressure_GPa: -6.8878E-03
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Mg]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.37485646
2 2.00000 0.37485646
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-3.53530436151218E-17 3.41248156392933E+00 2.43167458858867E+00
2.95529572430885E+00 1.70624078196467E+00 7.29502376576602E+00
Reduced coordinates (xred)
3.33333333333333E-01 6.66666666666667E-01 2.50000000000000E-01
6.66666666666667E-01 3.33333333333333E-01 7.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
5.91059144861771E+00 5.91059144861771E+00 9.72669835435469E+00
Real space primitive translations (rprimd) [bohr]
5.91059144861771E+00 0.00000000000000E+00 0.00000000000000E+00
-2.95529572430885E+00 5.11872234589400E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 9.72669835435469E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.94278112372012E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 1.20000000000000E+02
Lengths [Bohr]
5.91059144861771E+00 5.91059144861771E+00 9.72669835435469E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.67576136482961E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.67576136482964E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -2.64919237134321E-06
Total energy (etotal) [Ha]= -2.20170630542835E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.18651E-06
Relative =-2.35568E-06
fconv : WARNING -
ntime= 4 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 2.6492E-04 > tolmxf= 5.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 63.376E-19; max= 14.491E-18
reduced coordinates (array xred) for 2 atoms
0.333333333333 0.666666666667 0.250000000000
0.666666666667 0.333333333333 0.750000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.00000000000000 1.80580746836496 1.28678677098859
2 1.56387514194772 0.90290373418248 3.86036031296577
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.910591448618 5.910591448618 9.726698354355 bohr
= 3.127750283895 3.127750283895 5.147147083954 angstroms
prteigrs : about to open file t42o_DS7_EIG
Fermi (or HOMO) energy (hartree) = 0.14333 Average Vxc (hartree)= -0.30712
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 3, wtk= 0.06250, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-0.09740 0.00460 0.20427
occupation numbers for kpt# 1
2.00000 2.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 7, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 6.88207929928251E-01
hartree : 4.81823941933723E-03
xc : -1.36240175627828E+00
Ewald energy : -2.18828697163636E+00
psp_core : -4.19722272322655E-02
local_psp : 2.25354784006486E-01
non_local_psp : 4.72106356167282E-01
internal : -2.20217364562555E+00
'-kT*entropy' : 4.67340197198518E-04
total_energy : -2.20170630542835E+00
total_energy_eV : -5.99114754239933E+01
band_energy : 1.81868885755973E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.67576136E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.67576136E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.64919237E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.8878E-03 GPa]
- sigma(1 1)= 4.93025932E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.93025932E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -7.79419174E-02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 5.9406745624E+00 5.9406745624E+00 9.6279898080E+00 Bohr
acell2 5.9096163577E+00 5.9096163577E+00 9.7352563854E+00 Bohr
acell3 5.7723015323E+00 5.7723015323E+00 9.4904284986E+00 Bohr
acell4 5.8000000000E+00 5.8000000000E+00 9.7246769397E+00 Bohr
acell5 5.9072100849E+00 5.9072100849E+00 9.4000000000E+00 Bohr
acell6 5.9083830543E+00 5.9083830543E+00 9.7329379843E+00 Bohr
acell7 5.9105914486E+00 5.9105914486E+00 9.7266983544E+00 Bohr
amu 2.43050000E+01
chkdilatmx1 1
chkdilatmx2 1
chkdilatmx3 1
chkdilatmx4 1
chkdilatmx5 1
chkdilatmx6 0
chkdilatmx7 1
dilatmx1 1.10000000E+00
dilatmx2 1.10000000E+00
dilatmx3 1.10000000E+00
dilatmx4 1.10000000E+00
dilatmx5 1.10000000E+00
dilatmx6 1.01000000E+00
dilatmx7 1.01000000E+00
ecut 3.00000000E+00 Hartree
ecutsm 1.00000000E+00 Hartree
etotal1 -2.2016006685E+00
etotal2 -2.2017095823E+00
etotal3 -2.2006329225E+00
etotal4 -2.2012604253E+00
etotal5 -2.2009716312E+00
etotal6 -2.2017067380E+00
etotal7 -2.2017063054E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart5 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart7 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
ionmov 2
jdtset 1 2 3 4 5 6 7
kpt 0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 4 0 0 0 4 0 0 0 2
kptrlen 1.88000000E+01
P mkmem 4
natom 2
nband 3
ndtset 7
ngfft1 10 10 18
ngfft2 10 10 18
ngfft3 10 10 18
ngfft4 10 10 18
ngfft5 10 10 18
ngfft6 10 10 16
ngfft7 10 10 16
nkpt 4
nstep 8
nsym 24
ntime1 15
ntime2 15
ntime3 15
ntime4 15
ntime5 15
ntime6 15
ntime7 4
ntypat 1
occ1 2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
occ2 2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
occ3 2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
occ4 2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
occ5 2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
occ6 2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
occ7 2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
2.000000 2.000000 0.000000
occopt 4
optcell1 1
optcell2 2
optcell3 3
optcell4 6
optcell5 9
optcell6 2
optcell7 2
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 0.00000000E+00 0.00000000E+00 5.00000000E-01
spgroup 194
strten1 2.2664122354E-05 2.2664122354E-05 -4.5342293721E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -2.3181178848E-09 -2.3181178848E-09 3.7623528222E-08
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 -1.1125221861E-04 -1.1125221861E-04 -1.1125346011E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 -8.5946698417E-05 -8.5946698417E-05 -1.4559806825E-09
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 -3.1321489524E-10 -3.1321489526E-10 -1.5008590894E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 -3.5702209929E-09 -3.5702209931E-09 1.4235493308E-08
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten7 1.6757613648E-06 1.6757613648E-06 -2.6491923713E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
1 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 1 0 0 -1 -1 0 0 0 -1
0 1 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 1 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -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 -1 0 0 1 1 0 0 0 -1
0 -1 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 -1 0 0 1 0 0 0 -1
tnons 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 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
toldfe 1.00000000E-10 Hartree
tolmxf 5.00000000E-06
typat 1 1
wtk 0.06250 0.37500 0.18750 0.37500
xangst1 -1.9002591125E-17 1.8149984795E+00 1.2737281927E+00
1.5718347910E+00 9.0749923973E-01 3.8211845782E+00
xangst2 -3.3203432834E-16 1.8055095580E+00 1.2879189497E+00
1.5636171440E+00 9.0275477900E-01 3.8637568492E+00
xangst3 2.1813056116E-17 1.7635570496E+00 1.2555296153E+00
1.5272852060E+00 8.8177852481E-01 3.7665888459E+00
xangst4 2.1541839773E-17 1.7720195022E+00 1.2865193493E+00
1.5346139049E+00 8.8600975110E-01 3.8595580480E+00
xangst5 -5.7841896888E-17 1.8047743921E+00 1.2435664402E+00
1.5629804716E+00 9.0238719604E-01 3.7306993206E+00
xangst6 -1.8686400901E-17 1.8051327584E+00 1.2876122385E+00
1.5632908260E+00 9.0256637920E-01 3.8628367154E+00
xangst7 -1.8708024935E-17 1.8058074684E+00 1.2867867710E+00
1.5638751419E+00 9.0290373418E-01 3.8603603130E+00
xcart1 -3.5909693042E-17 3.4298500578E+00 2.4069974520E+00
2.9703372812E+00 1.7149250289E+00 7.2209923560E+00
xcart2 -6.2745394727E-16 3.4119185949E+00 2.4338140964E+00
2.9548081788E+00 1.7059592975E+00 7.3014422891E+00
xcart3 4.1220702180E-17 3.3326398435E+00 2.3726071247E+00
2.8861507661E+00 1.6663199217E+00 7.1178213740E+00
xcart4 4.0708177570E-17 3.3486315613E+00 2.4311692349E+00
2.9000000000E+00 1.6743157806E+00 7.2935077047E+00
xcart5 -1.0930534413E-16 3.4105293327E+00 2.3500000000E+00
2.9536050424E+00 1.7052646663E+00 7.0500000000E+00
xcart6 -3.5312180112E-17 3.4112065469E+00 2.4332344961E+00
2.9541915272E+00 1.7056032734E+00 7.2997034882E+00
xcart7 -3.5353043615E-17 3.4124815639E+00 2.4316745886E+00
2.9552957243E+00 1.7062407820E+00 7.2950237658E+00
xred 3.3333333333E-01 6.6666666667E-01 2.5000000000E-01
6.6666666667E-01 3.3333333333E-01 7.5000000000E-01
znucl 12.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 14.0 wall= 20.2
================================================================================
Calculation completed.
.Delivered 12 WARNINGs and 23 COMMENTs to log file.
+Overall time at end (sec) : cpu= 14.0 wall= 20.2
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