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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 19h17 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t189/t189.abi
- output file -> t189.abo
- root for input files -> t189i
- root for output files -> t189o
DATASET 11 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 6
mpw = 166 nfft = 8000 nkpt = 6
================================================================================
P This job should need less than 3.074 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.078 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 12 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 6
mpw = 166 nfft = 8000 nkpt = 6
================================================================================
P This job should need less than 3.074 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.078 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 21 : space group P-3 m 1 (#164); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 2
mpw = 241 nfft = 10800 nkpt = 2
================================================================================
P This job should need less than 3.900 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.039 Mbytes ; DEN or POT disk file : 0.084 Mbytes.
================================================================================
DATASET 22 : space group Cm m m (# 65); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 27 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 3
mpw = 241 nfft = 10800 nkpt = 3
================================================================================
P This job should need less than 3.922 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.057 Mbytes ; DEN or POT disk file : 0.084 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 --------
acell11 6.7000000000E+00 6.7000000000E+00 6.7000000000E+00 Bohr
acell12 6.7000000000E+00 6.7000000000E+00 6.7000000000E+00 Bohr
acell21 4.6487000000E+00 4.6487000000E+00 6.0000000000E+00 Bohr
acell22 4.6487000000E+00 4.6487000000E+00 6.0000000000E+00 Bohr
amu 1.20110000E+01
chksymtnons11 1
chksymtnons12 0
chksymtnons21 1
chksymtnons22 0
ecut 2.00000000E+01 Hartree
- fftalg 512
ionmov 2
istwfk11 2 3 6 7 4 8
istwfk12 2 3 6 7 4 8
istwfk21 2 3
istwfk22 2 3 7
jdtset 11 12 21 22
kpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kpt21 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
kpt22 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptrlatt11 2 0 0 0 2 0 0 0 2
kptrlatt12 2 0 0 0 2 0 0 0 2
kptrlatt21 2 0 0 0 2 0 0 0 1
kptrlatt22 2 0 0 0 2 0 0 0 1
kptrlen11 9.47523087E+00
kptrlen12 9.47523087E+00
kptrlen21 6.00000000E+00
kptrlen22 6.00000000E+00
P mkmem11 6
P mkmem12 6
P mkmem21 2
P mkmem22 3
natom 2
nband11 5
nband12 5
nband21 5
nband22 5
ndtset 4
ngfft11 20 20 20
ngfft12 20 20 20
ngfft21 20 20 27
ngfft22 20 20 27
nkpt11 6
nkpt12 6
nkpt21 2
nkpt22 3
nsym11 4
nsym12 4
nsym21 12
nsym22 8
ntime 20
ntypat 1
occ11 2.000000 2.000000 2.000000 2.000000 0.000000
occ12 2.000000 2.000000 2.000000 2.000000 0.000000
occ21 2.000000 2.000000 2.000000 2.000000 0.000000
occ22 2.000000 2.000000 2.000000 2.000000 0.000000
optforces 1
rprim11 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
rprim12 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
rprim21 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
rprim22 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
spgroup11 12
spgroup12 12
spgroup21 164
spgroup22 65
symafm11 1 1 1 1
symafm12 1 1 1 1
symafm21 1 1 1 1 1 1 1 1 1 1
1 1
symafm22 1 1 1 1 1 1 1 1
symrel11 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
symrel12 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
symrel21 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 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
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 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
symrel22 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 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
tnons11 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
-0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tnons12 0.0000000 0.0000000 0.0000000 0.2500000 0.2450000 0.2550000
0.0000000 0.0000000 0.0000000 0.2500000 0.2450000 0.2550000
tnons21 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 0.0000000 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 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
tnons22 0.0000000 0.0000000 0.0000000 -0.0100000 -0.0100000 0.0000000
0.0000000 0.0000000 0.0000000 -0.0100000 -0.0100000 0.0000000
-0.0100000 -0.0100000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0100000 -0.0100000 0.0000000 0.0000000 0.0000000 0.0000000
tolmxf 1.00000000E-06
tolrff 1.00000000E-02
typat 1 1
wtk11 0.12500 0.25000 0.12500 0.25000 0.12500 0.12500
wtk12 0.12500 0.25000 0.12500 0.25000 0.12500 0.12500
wtk21 0.25000 0.75000
wtk22 0.25000 0.50000 0.25000
xangst11 1.0923915908E-19 -8.8637182439E-03 8.8637182439E-03
8.8637182439E-01 8.9523554263E-01 8.7750810614E-01
xangst12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.8637182439E-01 8.9523554263E-01 8.7750810614E-01
xangst21 1.2299930448E+00 7.1013681551E-01 3.1750632515E-02
-2.5407620838E-17 1.4202736310E+00 -3.1750632515E-02
xangst22 1.2176931143E+00 7.0303544735E-01 0.0000000000E+00
9.7800735909E-18 1.4060708947E+00 0.0000000000E+00
xcart11 2.0643209364E-19 -1.6750000000E-02 1.6750000000E-02
1.6750000000E+00 1.6917500000E+00 1.6582500000E+00
xcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6750000000E+00 1.6917500000E+00 1.6582500000E+00
xcart21 2.3243500000E+00 1.3419640982E+00 6.0000000000E-02
-4.8013445072E-17 2.6839281964E+00 -6.0000000000E-02
xcart22 2.3011065000E+00 1.3285444572E+00 0.0000000000E+00
1.8481660646E-17 2.6570889144E+00 0.0000000000E+00
xred11 -1.2495187306E-19 5.0000000000E-03 -5.0000000000E-03
2.5000000000E-01 2.4500000000E-01 2.5500000000E-01
xred12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.4500000000E-01 2.5500000000E-01
xred21 6.6666666667E-01 3.3333333333E-01 1.0000000000E-02
3.3333333333E-01 6.6666666667E-01 -1.0000000000E-02
xred22 6.6000000000E-01 3.3000000000E-01 0.0000000000E+00
3.3000000000E-01 6.6000000000E-01 0.0000000000E+00
znucl 6.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 2, nkpt: 6, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 166, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3500000 3.3500000 G(1)= -0.1492537 0.1492537 0.1492537
R(2)= 3.3500000 0.0000000 3.3500000 G(2)= 0.1492537 -0.1492537 0.1492537
R(3)= 3.3500000 3.3500000 0.0000000 G(3)= 0.1492537 0.1492537 -0.1492537
Unit cell volume ucvol= 7.5190750E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 20.000 => boxcut(ratio)= 2.09696
--- 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/6c.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/6c.pspnc
- Troullier-Martins psp for element C Thu Oct 27 17:29:33 EDT 1994
- 6.00000 4.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.372 24.987 1 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 15.431 21.987 0 1.4850707 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.83985002509544 0.99012430797080 0.51184907750884 rchrg,fchrg,qchrg
pspatm : epsatm= 0.92590353
--- l ekb(1:nproj) -->
0 4.921466
pspatm: atomic psp has been read and splines computed
1.48144565E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 329.625 329.613
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 11, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.934777137152 -1.193E+01 9.457E-03 3.338E+01 2.056E-02 2.056E-02
ETOT 2 -11.947321905563 -1.254E-02 7.068E-04 1.354E-01 2.460E-03 2.043E-02
ETOT 3 -11.947346066525 -2.416E-05 4.860E-04 3.675E-03 3.796E-04 2.027E-02
ETOT 4 -11.947346753274 -6.867E-07 1.643E-04 2.383E-06 3.859E-05 2.031E-02
ETOT 5 -11.947346754681 -1.407E-09 1.418E-04 7.522E-09 7.290E-06 2.030E-02
At SCF step 5, forces are sufficiently converged :
for the second time, max diff in force= 7.290E-06 is less than < tolrff= 1.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.70379986E-04 sigma(3 2)= 3.87048061E-06
sigma(2 2)= -2.63788371E-04 sigma(3 1)= 1.10647903E-04
sigma(3 3)= -2.63788371E-04 sigma(2 1)= -1.10647903E-04
--- !ResultsGS
iteration_state: {dtset: 11, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3500000, 3.3500000, ]
- [ 3.3500000, 0.0000000, 3.3500000, ]
- [ 3.3500000, 3.3500000, 0.0000000, ]
lattice_lengths: [ 4.73762, 4.73762, 4.73762, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5190750E+01
convergence: {deltae: -1.407E-09, res2: 7.522E-09, residm: 1.418E-04, diffor: 7.290E-06, }
etotal : -1.19473468E+01
entropy : 0.00000000E+00
fermie : 4.98783983E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.70379986E-04, -1.10647903E-04, 1.10647903E-04, ]
- [ -1.10647903E-04, -2.63788371E-04, 3.87048061E-06, ]
- [ 1.10647903E-04, 3.87048061E-06, -2.63788371E-04, ]
pressure_GPa: 7.8256E+00
xred :
- [ -1.2495E-19, 5.0000E-03, -5.0000E-03, C]
- [ 2.5000E-01, 2.4500E-01, 2.5500E-01, C]
cartesian_forces: # hartree/bohr
- [ 7.34006393E-04, 2.03028389E-02, -2.03028389E-02, ]
- [ -7.34006393E-04, -2.03028389E-02, 2.03028389E-02, ]
force_length_stats: {min: 2.87219306E-02, max: 2.87219306E-02, mean: 2.87219306E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.78566242
2 2.00000 4.78566242
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.06432093641240E-19 -1.67500000000000E-02 1.67500000000000E-02
1.67500000000000E+00 1.69175000000000E+00 1.65825000000000E+00
Reduced coordinates (xred)
-1.24951873060658E-19 5.00000000000000E-03 -5.00000000000000E-03
2.50000000000000E-01 2.45000000000000E-01 2.55000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.03028E-02 1.65826E-02 (free atoms)
7.34006392887526E-04 2.03028388850686E-02 -2.03028388850686E-02
-7.34006392887526E-04 -2.03028388850686E-02 2.03028388850686E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.78869487307522E-18 6.55555888488066E-02 -7.04734316811531E-02
4.78869487307522E-18 -6.55555888488066E-02 7.04734316811531E-02
Total energy (etotal) [Ha]= -1.19473467546813E+01
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 11, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.947909691819 -1.195E+01 2.059E-03 2.168E-01 1.962E-02 6.780E-04
ETOT 2 -11.947995066781 -8.537E-05 4.984E-06 1.118E-03 5.259E-03 4.581E-03
ETOT 3 -11.947995594002 -5.272E-07 1.391E-05 3.740E-05 3.096E-04 4.272E-03
ETOT 4 -11.947995606648 -1.265E-08 8.213E-06 3.627E-07 6.421E-05 4.300E-03
ETOT 5 -11.947995606766 -1.174E-10 3.422E-05 1.541E-09 6.576E-06 4.298E-03
ETOT 6 -11.947995606766 -3.624E-13 1.812E-05 8.181E-12 2.258E-07 4.298E-03
At SCF step 6, forces are sufficiently converged :
for the second time, max diff in force= 2.258E-07 is less than < tolrff= 1.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.57056927E-04 sigma(3 2)= -4.65831907E-06
sigma(2 2)= -2.56773851E-04 sigma(3 1)= -2.33459808E-05
sigma(3 3)= -2.56773851E-04 sigma(2 1)= 2.33459808E-05
--- !ResultsGS
iteration_state: {dtset: 11, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3500000, 3.3500000, ]
- [ 3.3500000, 0.0000000, 3.3500000, ]
- [ 3.3500000, 3.3500000, 0.0000000, ]
lattice_lengths: [ 4.73762, 4.73762, 4.73762, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5190750E+01
convergence: {deltae: -3.624E-13, res2: 8.181E-12, residm: 1.812E-05, diffor: 2.258E-07, }
etotal : -1.19479956E+01
entropy : 0.00000000E+00
fermie : 4.87629512E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.57056927E-04, 2.33459808E-05, -2.33459808E-05, ]
- [ 2.33459808E-05, -2.56773851E-04, -4.65831907E-06, ]
- [ -2.33459808E-05, -4.65831907E-06, -2.56773851E-04, ]
pressure_GPa: 7.5573E+00
xred :
- [ -1.0955E-04, -9.5100E-04, 1.1701E-03, C]
- [ 2.5011E-01, 2.5095E-01, 2.4883E-01, C]
cartesian_forces: # hartree/bohr
- [ -8.56523631E-04, -4.29844880E-03, 4.29844880E-03, ]
- [ 8.56523631E-04, 4.29844880E-03, -4.29844880E-03, ]
force_length_stats: {min: 6.13897035E-03, max: 6.13897035E-03, mean: 6.13897035E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.79584835
2 2.00000 4.79584835
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
7.34006392887527E-04 3.55283888506861E-03 -3.55283888506861E-03
1.67426599360711E+00 1.67144716111493E+00 1.67855283888507E+00
Reduced coordinates (xred)
-1.09553192968287E-04 -9.50995727947715E-04 1.17010211388429E-03
2.50109553192968E-01 2.50950995727948E-01 2.48829897886116E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.29845E-03 3.54434E-03 (free atoms)
-8.56523631040759E-04 -4.29844880172311E-03 4.29844880172311E-03
8.56523631040759E-04 4.29844880172311E-03 -4.29844880172311E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.51674685689373E-19 -1.15304493217859E-02 1.72691576497590E-02
2.51674685689373E-19 1.15304493217859E-02 -1.72691576497590E-02
Total energy (etotal) [Ha]= -1.19479956067662E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.48852E-04
Relative =-5.43078E-05
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 11, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.948024227790 -1.195E+01 3.821E-06 6.601E-03 3.454E-03 8.444E-04
ETOT 2 -11.948026784638 -2.557E-06 1.789E-07 3.545E-05 8.782E-04 3.378E-05
ETOT 3 -11.948026800851 -1.621E-08 4.424E-08 1.404E-06 5.647E-05 2.268E-05
ETOT 4 -11.948026801289 -4.376E-10 5.934E-09 1.040E-08 1.125E-05 3.244E-05
ETOT 5 -11.948026801292 -3.423E-12 8.393E-09 4.530E-11 1.190E-06 3.363E-05
ETOT 6 -11.948026801292 7.816E-14 2.533E-09 2.298E-13 5.247E-08 3.369E-05
ETOT 7 -11.948026801292 -5.329E-14 5.804E-09 1.629E-15 4.062E-10 3.369E-05
At SCF step 7, forces are sufficiently converged :
for the second time, max diff in force= 4.062E-10 is less than < tolrff= 1.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.56430630E-04 sigma(3 2)= -1.82908259E-07
sigma(2 2)= -2.56430641E-04 sigma(3 1)= -1.01887924E-07
sigma(3 3)= -2.56430641E-04 sigma(2 1)= 1.01887924E-07
--- !ResultsGS
iteration_state: {dtset: 11, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3500000, 3.3500000, ]
- [ 3.3500000, 0.0000000, 3.3500000, ]
- [ 3.3500000, 3.3500000, 0.0000000, ]
lattice_lengths: [ 4.73762, 4.73762, 4.73762, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5190750E+01
convergence: {deltae: -5.329E-14, res2: 1.629E-15, residm: 5.804E-09, diffor: 4.062E-10, }
etotal : -1.19480268E+01
entropy : 0.00000000E+00
fermie : 4.84373065E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.56430630E-04, 1.01887924E-07, -1.01887924E-07, ]
- [ 1.01887924E-07, -2.56430641E-04, -1.82908259E-07, ]
- [ -1.01887924E-07, -1.82908259E-07, -2.56430641E-04, ]
pressure_GPa: 7.5444E+00
xred :
- [ -4.1492E-06, -4.7346E-07, 8.7718E-06, C]
- [ 2.5000E-01, 2.5000E-01, 2.4999E-01, C]
cartesian_forces: # hartree/bohr
- [ -3.36858217E-05, -1.87642703E-05, 1.87642703E-05, ]
- [ 3.36858217E-05, 1.87642703E-05, -1.87642703E-05, ]
force_length_stats: {min: 4.28827502E-05, max: 4.28827502E-05, mean: 4.28827502E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.80509351
2 2.00000 4.80509351
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.77995850155719E-05 1.54858842851146E-05 -1.54858842851148E-05
1.67497220041498E+00 1.67498451411571E+00 1.67501548588428E+00
Reduced coordinates (xred)
-4.14919179336897E-06 -4.73460232038427E-07 8.77184381877631E-06
2.50004149191793E-01 2.50000473460232E-01 2.49991228156181E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.36858E-05 2.47584E-05 (free atoms)
-3.36858217398805E-05 -1.87642702844570E-05 1.87642702844570E-05
3.36858217398805E-05 1.87642702844570E-05 -1.87642702844570E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.36066788731611E-21 4.99871973756686E-05 1.75707808281531E-04
3.36066788731611E-21 -4.99871973756686E-05 -1.75707808281531E-04
Total energy (etotal) [Ha]= -1.19480268012923E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.11945E-05
Relative =-2.61086E-06
--- Iteration: ( 4/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 11, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.948026802613 -1.195E+01 3.002E-09 4.189E-07 3.237E-05 3.273E-06
ETOT 2 -11.948026802774 -1.605E-10 5.486E-10 1.721E-09 8.597E-06 7.282E-06
ETOT 3 -11.948026802774 -8.615E-13 5.085E-11 5.006E-11 7.401E-07 6.542E-06
ETOT 4 -11.948026802775 -9.592E-14 1.075E-09 4.414E-13 1.264E-08 6.534E-06
ETOT 5 -11.948026802775 2.665E-14 4.711E-11 2.777E-15 1.033E-08 6.524E-06
At SCF step 5, forces are sufficiently converged :
for the second time, max diff in force= 1.033E-08 is less than < tolrff= 1.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.56430617E-04 sigma(3 2)= 3.54267675E-08
sigma(2 2)= -2.56430616E-04 sigma(3 1)= -2.54535779E-09
sigma(3 3)= -2.56430616E-04 sigma(2 1)= 2.54535779E-09
--- !ResultsGS
iteration_state: {dtset: 11, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3500000, 3.3500000, ]
- [ 3.3500000, 0.0000000, 3.3500000, ]
- [ 3.3500000, 3.3500000, 0.0000000, ]
lattice_lengths: [ 4.73762, 4.73762, 4.73762, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5190750E+01
convergence: {deltae: 2.665E-14, res2: 2.777E-15, residm: 4.711E-11, diffor: 1.033E-08, }
etotal : -1.19480268E+01
entropy : 0.00000000E+00
fermie : 4.84352174E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.56430617E-04, 2.54535779E-09, -2.54535779E-09, ]
- [ 2.54535779E-09, -2.56430616E-04, 3.54267675E-08, ]
- [ -2.54535779E-09, 3.54267675E-08, -2.56430616E-04, ]
pressure_GPa: 7.5444E+00
xred :
- [ 8.0351E-07, -9.1904E-07, -6.8797E-07, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ 6.52404095E-06, -4.68933367E-07, 4.68933367E-07, ]
- [ -6.52404095E-06, 4.68933367E-07, -4.68933367E-07, ]
force_length_stats: {min: 6.55766021E-06, max: 6.55766021E-06, mean: 6.55766021E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.80509351
2 2.00000 4.80509351
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-5.38348629246127E-06 3.87041649917346E-07 -3.87041649917519E-07
1.67500538348629E+00 1.67499961295835E+00 1.67500038704165E+00
Reduced coordinates (xred)
8.03505416785238E-07 -9.19040237656139E-07 -6.87970595914388E-07
2.49999196494583E-01 2.50000919040238E-01 2.50000687970596E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.52404E-06 3.78607E-06 (free atoms)
6.52404095425372E-06 -4.68933366768962E-07 4.68933366768962E-07
-6.52404095425372E-06 4.68933366768962E-07 -4.68933366768962E-07
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.12899095392422E-23 -2.34264639754260E-05 -2.02846104180739E-05
-1.12899095392422E-23 2.34264639754260E-05 2.02846104180739E-05
Total energy (etotal) [Ha]= -1.19480268027745E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.48220E-09
Relative =-1.24054E-10
--- Iteration: ( 5/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 11, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.948026802807 -1.195E+01 8.994E-12 6.951E-09 5.319E-06 1.205E-06
ETOT 2 -11.948026802810 -2.936E-12 3.655E-13 3.493E-11 1.432E-06 2.272E-07
ETOT 3 -11.948026802810 5.862E-14 2.765E-13 9.865E-13 5.141E-08 2.103E-07
ETOT 4 -11.948026802810 -7.461E-14 5.292E-14 1.060E-14 1.582E-08 2.109E-07
ETOT 5 -11.948026802810 5.151E-14 3.651E-13 5.272E-17 7.401E-10 2.108E-07
ETOT 6 -11.948026802810 -3.553E-15 3.675E-14 2.409E-19 4.800E-11 2.108E-07
At SCF step 6, forces are sufficiently converged :
for the second time, max diff in force= 4.800E-11 is less than < tolrff= 1.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.56430621E-04 sigma(3 2)= -1.04446824E-09
sigma(2 2)= -2.56430621E-04 sigma(3 1)= 1.14488301E-09
sigma(3 3)= -2.56430621E-04 sigma(2 1)= -1.14488301E-09
--- !ResultsGS
iteration_state: {dtset: 11, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3500000, 3.3500000, ]
- [ 3.3500000, 0.0000000, 3.3500000, ]
- [ 3.3500000, 3.3500000, 0.0000000, ]
lattice_lengths: [ 4.73762, 4.73762, 4.73762, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5190750E+01
convergence: {deltae: -3.553E-15, res2: 2.409E-19, residm: 3.675E-14, diffor: 4.800E-11, }
etotal : -1.19480268E+01
entropy : 0.00000000E+00
fermie : 4.84349114E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.56430621E-04, -1.14488301E-09, 1.14488301E-09, ]
- [ -1.14488301E-09, -2.56430621E-04, -1.04446824E-09, ]
- [ 1.14488301E-09, -1.04446824E-09, -2.56430621E-04, ]
pressure_GPa: 7.5444E+00
xred :
- [ -2.3701E-08, 7.5629E-08, -2.8227E-08, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ -1.92420465E-07, 2.10797863E-07, -2.10797863E-07, ]
- [ 1.92420465E-07, -2.10797863E-07, 2.10797863E-07, ]
force_length_stats: {min: 3.54819833E-07, max: 3.54819833E-07, mean: 3.54819833E-07, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.80509351
2 2.00000 4.80509351
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.58795795517081E-07 -1.73958890371766E-07 1.73958890371593E-07
1.67499984120420E+00 1.67500017395889E+00 1.67499982604111E+00
Reduced coordinates (xred)
-2.37008650025754E-08 7.56288919791701E-08 -2.82271619740713E-08
2.50000023700865E-01 2.49999924371108E-01 2.50000028227162E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.10798E-07 2.04855E-07 (free atoms)
-1.92420465298355E-07 2.10797863057762E-07 -2.10797863057762E-07
1.92420465298355E-07 -2.10797863057762E-07 2.10797863057762E-07
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.30411242333556E-23 1.35078139999299E-06 -6.15642824940147E-08
1.30411242333556E-23 -1.35078139999299E-06 6.15642824940147E-08
Total energy (etotal) [Ha]= -1.19480268028099E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.53477E-11
Relative =-2.95846E-12
At Broyd/MD step 5, gradients are converged :
max grad (force/stress) = 2.1080E-07 < tolmxf= 1.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.498E-16; max= 36.752E-15
reduced coordinates (array xred) for 2 atoms
-0.000000023701 0.000000075629 -0.000000028227
0.250000023701 0.249999924371 0.250000028227
rms dE/dt= 7.8068E-07; max dE/dt= 1.3508E-06; dE/dt below (all hartree)
1 0.000000000000 0.000001350781 -0.000000061564
2 0.000000000000 -0.000001350781 0.000000061564
cartesian coordinates (angstrom) at end:
1 0.00000008403112 -0.00000009205508 0.00000009205508
2 0.88637174035713 0.88637191644333 0.88637173233317
cartesian forces (hartree/bohr) at end:
1 -0.00000019242047 0.00000021079786 -0.00000021079786
2 0.00000019242047 -0.00000021079786 0.00000021079786
frms,max,avg= 2.0485533E-07 2.1079786E-07 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000989465733 0.00001083966103 -0.00001083966103
2 0.00000989465733 -0.00001083966103 0.00001083966103
frms,max,avg= 1.0534084E-05 1.0839661E-05 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.700000000000 6.700000000000 6.700000000000 bohr
= 3.545487297553 3.545487297553 3.545487297553 angstroms
prteigrs : about to open file t189o_DS11_EIG
Fermi (or HOMO) energy (hartree) = 0.48435 Average Vxc (hartree)= -0.50342
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 5, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.31604 0.48435 0.48435 0.48435 0.68743
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 11, itime: 5, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.89348828393223E+00
hartree : 1.04079806009726E+00
xc : -4.38610063527752E+00
Ewald energy : -1.28639953292938E+01
psp_core : 1.97024986108036E-01
local_psp : -5.96729788863919E+00
non_local_psp : 1.13805572026306E+00
total_energy : -1.19480268028099E+01
total_energy_eV : -3.25122343700829E+02
band_energy : 1.31339707801475E+00
...
rms coord change= 4.0824E-03 atom, delta coord (reduced):
1 -0.000000023701 -0.004999924371 0.004999971773
2 0.000000023701 0.004999924371 -0.004999971773
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.56430621E-04 sigma(3 2)= -1.04446824E-09
sigma(2 2)= -2.56430621E-04 sigma(3 1)= 1.14488301E-09
sigma(3 3)= -2.56430621E-04 sigma(2 1)= -1.14488301E-09
-Cartesian components of stress tensor (GPa) [Pressure= 7.5444E+00 GPa]
- sigma(1 1)= -7.54444808E+00 sigma(3 2)= -3.07293115E-05
- sigma(2 2)= -7.54444806E+00 sigma(3 1)= 3.36836153E-05
- sigma(3 3)= -7.54444806E+00 sigma(2 1)= -3.36836153E-05
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 2, nkpt: 6, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 166, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3500000 3.3500000 G(1)= -0.1492537 0.1492537 0.1492537
R(2)= 3.3500000 0.0000000 3.3500000 G(2)= 0.1492537 -0.1492537 0.1492537
R(3)= 3.3500000 3.3500000 0.0000000 G(3)= 0.1492537 0.1492537 -0.1492537
Unit cell volume ucvol= 7.5190750E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 20.000 => boxcut(ratio)= 2.09696
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 329.625 329.613
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 12, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.935345556375 -1.194E+01 8.700E-03 3.337E+01 1.070E-02 1.070E-02
ETOT 2 -11.947832075401 -1.249E-02 1.024E-03 1.349E-01 2.739E-03 1.026E-02
ETOT 3 -11.947856121406 -2.405E-05 2.028E-04 3.692E-03 3.588E-04 1.013E-02
ETOT 4 -11.947856808740 -6.873E-07 1.140E-04 2.312E-06 3.467E-05 1.015E-02
ETOT 5 -11.947856809147 -4.073E-10 1.189E-04 3.632E-09 3.187E-06 1.015E-02
At SCF step 5, forces are sufficiently converged :
for the second time, max diff in force= 3.187E-06 is less than < tolrff= 1.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.59917607E-04 sigma(3 2)= 9.70453618E-07
sigma(2 2)= -2.58275290E-04 sigma(3 1)= 5.51525954E-05
sigma(3 3)= -2.58275290E-04 sigma(2 1)= -5.51525954E-05
--- !ResultsGS
iteration_state: {dtset: 12, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3500000, 3.3500000, ]
- [ 3.3500000, 0.0000000, 3.3500000, ]
- [ 3.3500000, 3.3500000, 0.0000000, ]
lattice_lengths: [ 4.73762, 4.73762, 4.73762, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5190750E+01
convergence: {deltae: -4.073E-10, res2: 3.632E-09, residm: 1.189E-04, diffor: 3.187E-06, }
etotal : -1.19478568E+01
entropy : 0.00000000E+00
fermie : 4.91548883E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.59917607E-04, -5.51525954E-05, 5.51525954E-05, ]
- [ -5.51525954E-05, -2.58275290E-04, 9.70453618E-07, ]
- [ 5.51525954E-05, 9.70453618E-07, -2.58275290E-04, ]
pressure_GPa: 7.6148E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.4500E-01, 2.5500E-01, C]
cartesian_forces: # hartree/bohr
- [ 1.83567586E-04, 1.01490106E-02, -1.01490106E-02, ]
- [ -1.83567586E-04, -1.01490106E-02, 1.01490106E-02, ]
force_length_stats: {min: 1.43540423E-02, max: 1.43540423E-02, mean: 1.43540423E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.80524260
2 2.00000 4.78517880
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.67500000000000E+00 1.69175000000000E+00 1.65825000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.50000000000000E-01 2.45000000000000E-01 2.55000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.01490E-02 8.28731E-03 (free atoms)
1.83567586001449E-04 1.01490106096047E-02 -1.01490106096047E-02
-1.83567586001449E-04 -1.01490106096047E-02 1.01490106096047E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.82824225287428E-18 3.33842341290709E-02 -3.46141369552806E-02
2.82824225287428E-18 -3.33842341290709E-02 3.46141369552806E-02
Total energy (etotal) [Ha]= -1.19478568091473E+01
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 12, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.947997387688 -1.195E+01 6.760E-05 5.489E-02 9.795E-03 5.164E-04
ETOT 2 -11.948018997290 -2.161E-05 3.865E-05 2.939E-04 2.644E-03 2.291E-03
ETOT 3 -11.948019134285 -1.370E-07 2.883E-06 1.029E-05 1.555E-04 2.135E-03
ETOT 4 -11.948019137793 -3.508E-09 3.440E-05 9.535E-08 3.405E-05 2.150E-03
ETOT 5 -11.948019137823 -3.013E-11 3.452E-06 3.838E-10 3.409E-06 2.149E-03
ETOT 6 -11.948019137823 -5.507E-14 3.333E-05 2.020E-12 8.999E-08 2.149E-03
At SCF step 6, forces are sufficiently converged :
for the second time, max diff in force= 8.999E-08 is less than < tolrff= 1.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.56586832E-04 sigma(3 2)= -1.16482517E-06
sigma(2 2)= -2.56513895E-04 sigma(3 1)= -1.16688889E-05
sigma(3 3)= -2.56513895E-04 sigma(2 1)= 1.16688889E-05
--- !ResultsGS
iteration_state: {dtset: 12, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3500000, 3.3500000, ]
- [ 3.3500000, 0.0000000, 3.3500000, ]
- [ 3.3500000, 3.3500000, 0.0000000, ]
lattice_lengths: [ 4.73762, 4.73762, 4.73762, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5190750E+01
convergence: {deltae: -5.507E-14, res2: 2.020E-12, residm: 3.333E-05, diffor: 8.999E-08, }
etotal : -1.19480191E+01
entropy : 0.00000000E+00
fermie : 4.85927595E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.56586832E-04, 1.16688889E-05, -1.16688889E-05, ]
- [ 1.16688889E-05, -2.56513895E-04, -1.16482517E-06, ]
- [ -1.16688889E-05, -1.16482517E-06, -2.56513895E-04, ]
pressure_GPa: 7.5476E+00
xred :
- [ -2.7398E-05, -3.0022E-03, 3.0570E-03, C]
- [ 2.5003E-01, 2.4800E-01, 2.5194E-01, C]
cartesian_forces: # hartree/bohr
- [ -2.14222938E-04, -2.14883504E-03, 2.14883504E-03, ]
- [ 2.14222938E-04, 2.14883504E-03, -2.14883504E-03, ]
force_length_stats: {min: 3.04645294E-03, max: 3.04645294E-03, mean: 3.04645294E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.79825781
2 2.00000 4.79006728
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.83567586001451E-04 1.01490106096047E-02 -1.01490106096047E-02
1.67481643241400E+00 1.68160098939040E+00 1.66839901060960E+00
Reduced coordinates (xred)
-2.73981471643954E-05 -3.00215725868775E-03 3.05695355301654E-03
2.50027398147164E-01 2.48002157258688E-01 2.51943046446983E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.14884E-03 1.75887E-03 (free atoms)
-2.14222938049342E-04 -2.14883503726817E-03 2.14883503726817E-03
2.14222938049342E-04 2.14883503726817E-03 -2.14883503726817E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-8.24346735111601E-20 -6.48095053238309E-03 7.91624421731368E-03
8.24346735111601E-20 6.48095053238309E-03 -7.91624421731368E-03
Total energy (etotal) [Ha]= -1.19480191378229E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.62329E-04
Relative =-1.35863E-05
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 12, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.948026154454 -1.195E+01 8.477E-07 1.662E-03 1.728E-03 4.212E-04
ETOT 2 -11.948026798465 -6.440E-07 3.618E-08 9.021E-06 4.454E-04 2.427E-05
ETOT 3 -11.948026802580 -4.115E-09 5.598E-09 3.586E-07 2.856E-05 4.292E-06
ETOT 4 -11.948026802692 -1.117E-10 1.982E-09 2.619E-09 6.003E-06 7.668E-06
ETOT 5 -11.948026802693 -8.438E-13 4.281E-10 1.116E-11 5.692E-07 8.237E-06
ETOT 6 -11.948026802692 5.507E-14 1.850E-10 5.483E-14 2.502E-08 8.262E-06
ETOT 7 -11.948026802692 -3.375E-14 1.226E-10 3.623E-16 1.792E-10 8.262E-06
At SCF step 7, forces are sufficiently converged :
for the second time, max diff in force= 1.792E-10 is less than < tolrff= 1.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.56430607E-04 sigma(3 2)= -4.48548435E-08
sigma(2 2)= -2.56430620E-04 sigma(3 1)= -1.25465853E-08
sigma(3 3)= -2.56430620E-04 sigma(2 1)= 1.25465853E-08
--- !ResultsGS
iteration_state: {dtset: 12, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3500000, 3.3500000, ]
- [ 3.3500000, 0.0000000, 3.3500000, ]
- [ 3.3500000, 3.3500000, 0.0000000, ]
lattice_lengths: [ 4.73762, 4.73762, 4.73762, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5190750E+01
convergence: {deltae: -3.375E-14, res2: 3.623E-16, residm: 1.226E-10, diffor: 1.792E-10, }
etotal : -1.19480268E+01
entropy : 0.00000000E+00
fermie : 4.84353612E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.56430607E-04, 1.25465853E-08, -1.25465853E-08, ]
- [ 1.25465853E-08, -2.56430620E-04, -4.48548435E-08, ]
- [ -1.25465853E-08, -4.48548435E-08, -2.56430620E-04, ]
pressure_GPa: 7.5444E+00
xred :
- [ -1.0176E-06, -2.4996E-03, 2.5016E-03, C]
- [ 2.5000E-01, 2.4750E-01, 2.5250E-01, C]
cartesian_forces: # hartree/bohr
- [ -8.26158440E-06, -2.31083227E-06, 2.31083227E-06, ]
- [ 8.26158440E-06, 2.31083227E-06, -2.31083227E-06, ]
force_length_stats: {min: 8.88446219E-06, max: 8.88446219E-06, mean: 8.88446219E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.79249989
2 2.00000 4.79249987
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
6.81782955323232E-06 8.37690696462629E-03 -8.37690696462629E-03
1.67499318217045E+00 1.68337309303537E+00 1.66662690696463E+00
Reduced coordinates (xred)
-1.01758650048239E-06 -2.49955165667155E-03 2.50158682967251E-03
2.50001017586501E-01 2.47499551656672E-01 2.52498413170327E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.26158E-06 5.12945E-06 (free atoms)
-8.26158439968768E-06 -2.31083226792657E-06 2.31083226792657E-06
8.26158439968768E-06 2.31083226792657E-06 -2.31083226792657E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.89946429917338E-22 1.99350196413997E-05 3.54175958365077E-05
2.89946429917338E-22 -1.99350196413997E-05 -3.54175958365077E-05
Total energy (etotal) [Ha]= -1.19480268026925E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.66487E-06
Relative =-6.41518E-07
--- Iteration: ( 4/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 12, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.948026802746 -1.195E+01 9.943E-11 2.292E-08 8.029E-06 4.007E-07
ETOT 2 -11.948026802755 -8.601E-12 3.764E-11 9.429E-11 2.133E-06 1.900E-06
ETOT 3 -11.948026802755 -1.368E-13 5.310E-12 2.966E-12 1.839E-07 1.716E-06
ETOT 4 -11.948026802755 6.395E-14 3.981E-11 2.539E-14 1.568E-09 1.715E-06
ETOT 5 -11.948026802755 1.776E-15 4.621E-12 1.642E-16 2.508E-09 1.712E-06
At SCF step 5, forces are sufficiently converged :
for the second time, max diff in force= 2.508E-09 is less than < tolrff= 1.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.56430607E-04 sigma(3 2)= 9.30172108E-09
sigma(2 2)= -2.56430619E-04 sigma(3 1)= -3.54622648E-10
sigma(3 3)= -2.56430619E-04 sigma(2 1)= 3.54622648E-10
--- !ResultsGS
iteration_state: {dtset: 12, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3500000, 3.3500000, ]
- [ 3.3500000, 0.0000000, 3.3500000, ]
- [ 3.3500000, 3.3500000, 0.0000000, ]
lattice_lengths: [ 4.73762, 4.73762, 4.73762, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5190750E+01
convergence: {deltae: 1.776E-15, res2: 1.642E-16, residm: 4.621E-12, diffor: 2.508E-09, }
etotal : -1.19480268E+01
entropy : 0.00000000E+00
fermie : 4.84349766E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.56430607E-04, 3.54622648E-10, -3.54622648E-10, ]
- [ 3.54622648E-10, -2.56430619E-04, 9.30172108E-09, ]
- [ -3.54622648E-10, 9.30172108E-09, -2.56430619E-04, ]
pressure_GPa: 7.5444E+00
xred :
- [ 2.1090E-07, -2.5002E-03, 2.4998E-03, C]
- [ 2.5000E-01, 2.4750E-01, 2.5250E-01, C]
cartesian_forces: # hartree/bohr
- [ 1.71235394E-06, -6.53620761E-08, 6.53620761E-08, ]
- [ -1.71235394E-06, 6.53620761E-08, -6.53620761E-08, ]
force_length_stats: {min: 1.71484705E-06, max: 1.71484705E-06, mean: 1.71484705E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.79249981
2 2.00000 4.79249981
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.41301951875666E-06 8.37505395389264E-03 -8.37505395389264E-03
1.67500141301952E+00 1.68337494604611E+00 1.66662505395389E+00
Reduced coordinates (xred)
2.10898435635257E-07 -2.50022700407523E-03 2.49980520720396E-03
2.49999789101564E-01 2.47500227004075E-01 2.52500194792796E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.71235E-06 9.90067E-07 (free atoms)
1.71235393698232E-06 -6.53620761476007E-08 6.53620761476007E-08
-1.71235393698232E-06 6.53620761476007E-08 -6.53620761476007E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.07382937009510E-23 -5.95534864398522E-06 -5.51742273379630E-06
-1.07382937009510E-23 5.95534864398522E-06 5.51742273379630E-06
Total energy (etotal) [Ha]= -1.19480268027552E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.26699E-11
Relative =-5.24521E-12
--- Iteration: ( 5/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 12, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.948026802757 -1.195E+01 6.923E-13 4.429E-10 1.360E-06 3.521E-07
ETOT 2 -11.948026802758 -1.634E-13 3.752E-14 2.244E-12 3.662E-07 1.407E-08
ETOT 3 -11.948026802758 -5.507E-14 9.469E-15 6.343E-14 1.320E-08 1.116E-08
ETOT 4 -11.948026802758 1.101E-13 3.095E-15 6.919E-16 4.081E-09 1.120E-08
ETOT 5 -11.948026802758 -6.040E-14 1.025E-15 3.520E-18 1.911E-10 1.118E-08
ETOT 6 -11.948026802758 -1.776E-14 4.909E-16 1.631E-20 1.176E-11 1.118E-08
ETOT 7 -11.948026802758 -5.862E-14 3.335E-16 8.972E-23 1.738E-13 1.118E-08
At SCF step 7, forces are sufficiently converged :
for the second time, max diff in force= 1.738E-13 is less than < tolrff= 1.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.56430608E-04 sigma(3 2)= -2.47993775E-11
sigma(2 2)= -2.56430621E-04 sigma(3 1)= 6.09272324E-11
sigma(3 3)= -2.56430621E-04 sigma(2 1)= -6.09272323E-11
--- !ResultsGS
iteration_state: {dtset: 12, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3500000, 3.3500000, ]
- [ 3.3500000, 0.0000000, 3.3500000, ]
- [ 3.3500000, 3.3500000, 0.0000000, ]
lattice_lengths: [ 4.73762, 4.73762, 4.73762, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.5190750E+01
convergence: {deltae: -5.862E-14, res2: 8.972E-23, residm: 3.335E-16, diffor: 1.738E-13, }
etotal : -1.19480268E+01
entropy : 0.00000000E+00
fermie : 4.84348919E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.56430608E-04, -6.09272323E-11, 6.09272324E-11, ]
- [ -6.09272323E-11, -2.56430621E-04, -2.47993775E-11, ]
- [ 6.09272324E-11, -2.47993775E-11, -2.56430621E-04, ]
pressure_GPa: 7.5444E+00
xred :
- [ -6.3222E-10, -2.5000E-03, 2.5000E-03, C]
- [ 2.5000E-01, 2.4750E-01, 2.5250E-01, C]
cartesian_forces: # hartree/bohr
- [ -5.16164785E-09, 1.11773638E-08, -1.11773638E-08, ]
- [ 5.16164785E-09, -1.11773638E-08, 1.11773638E-08, ]
force_length_stats: {min: 1.66285758E-08, max: 1.66285758E-08, mean: 1.66285758E-08, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.79249982
2 2.00000 4.79249982
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
4.23590204148058E-09 8.37499077678621E-03 -8.37499077678621E-03
1.67499999576410E+00 1.68337500922321E+00 1.66662499077679E+00
Reduced coordinates (xred)
-6.32224185248410E-10 -2.49999661457767E-03 2.49999787902604E-03
2.50000000632224E-01 2.47499996614578E-01 2.52500002120974E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.11774E-08 9.60051E-09 (free atoms)
-5.16164785282774E-09 1.11773638141927E-08 -1.11773638141927E-08
5.16164785282774E-09 -1.11773638141927E-08 1.11773638141927E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.23325505606650E-24 5.47356890845186E-08 -2.01526484705727E-08
2.23325505606650E-24 -5.47356890845186E-08 2.01526484705727E-08
Total energy (etotal) [Ha]= -1.19480268027577E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.55440E-12
Relative =-2.13793E-13
At Broyd/MD step 5, gradients are converged :
max grad (force/stress) = 1.1177E-08 < tolmxf= 1.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.533E-18; max= 33.351E-17
reduced coordinates (array xred) for 2 atoms
-0.000000000632 -0.002499996615 0.002499997879
0.250000000632 0.247499996615 0.252500002121
rms dE/dt= 3.3676E-08; max dE/dt= 5.4736E-08; dE/dt below (all hartree)
1 -0.000000000000 0.000000054736 -0.000000020153
2 0.000000000000 -0.000000054736 0.000000020153
cartesian coordinates (angstrom) at end:
1 0.00000000224154 0.00443185424123 -0.00443185424123
2 0.88637182214671 0.89080368839091 0.88193996038559
cartesian forces (hartree/bohr) at end:
1 -0.00000000516165 0.00000001117736 -0.00000001117736
2 0.00000000516165 -0.00000001117736 0.00000001117736
frms,max,avg= 9.6005127E-09 1.1177364E-08 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000026542258 0.00000057476311 -0.00000057476311
2 0.00000026542258 -0.00000057476311 0.00000057476311
frms,max,avg= 4.9367817E-07 5.7476311E-07 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.700000000000 6.700000000000 6.700000000000 bohr
= 3.545487297553 3.545487297553 3.545487297553 angstroms
prteigrs : about to open file t189o_DS12_EIG
Fermi (or HOMO) energy (hartree) = 0.48435 Average Vxc (hartree)= -0.50342
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 5, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.31604 0.48435 0.48435 0.48435 0.68743
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 12, itime: 5, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.89348828392934E+00
hartree : 1.04079806009921E+00
xc : -4.38610063522606E+00
Ewald energy : -1.28639953292939E+01
psp_core : 1.97024986108036E-01
local_psp : -5.96729788863940E+00
non_local_psp : 1.13805572026506E+00
total_energy : -1.19480268027577E+01
total_energy_eV : -3.25122343699409E+02
band_energy : 1.31339707805389E+00
...
rms coord change= 2.0412E-03 atom, delta coord (reduced):
1 -0.000000000632 -0.002499996615 0.002499997879
2 0.000000000632 0.002499996615 -0.002499997879
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.56430608E-04 sigma(3 2)= -2.47993775E-11
sigma(2 2)= -2.56430621E-04 sigma(3 1)= 6.09272324E-11
sigma(3 3)= -2.56430621E-04 sigma(2 1)= -6.09272323E-11
-Cartesian components of stress tensor (GPa) [Pressure= 7.5444E+00 GPa]
- sigma(1 1)= -7.54444769E+00 sigma(3 2)= -7.29622755E-07
- sigma(2 2)= -7.54444806E+00 sigma(3 1)= 1.79254076E-06
- sigma(3 3)= -7.54444806E+00 sigma(2 1)= -1.79254076E-06
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 21, }
dimensions: {natom: 2, nkpt: 2, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 241, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.6487000 0.0000000 0.0000000 G(1)= 0.2151139 0.1241961 0.0000000
R(2)= -2.3243500 4.0258923 0.0000000 G(2)= 0.0000000 0.2483921 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 1.1229099E+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= 20 20 27
ecut(hartree)= 20.000 => boxcut(ratio)= 2.13707
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 477.250 477.245
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 21, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.897924047949 -1.190E+01 1.470E-02 6.398E+01 4.724E-02 4.724E-02
ETOT 2 -11.919166574303 -2.124E-02 2.845E-05 1.261E+00 2.302E-02 2.423E-02
ETOT 3 -11.919325168380 -1.586E-04 5.965E-06 1.516E-01 8.372E-03 3.260E-02
ETOT 4 -11.919347343540 -2.218E-05 2.567E-06 2.691E-03 2.499E-03 3.010E-02
ETOT 5 -11.919348137581 -7.940E-07 3.063E-08 2.700E-05 6.409E-04 3.074E-02
ETOT 6 -11.919348145369 -7.788E-09 2.841E-10 2.842E-07 5.073E-05 3.069E-02
ETOT 7 -11.919348145424 -5.456E-11 2.203E-12 2.795E-09 3.514E-06 3.069E-02
At SCF step 7, forces are sufficiently converged :
for the second time, max diff in force= 3.514E-06 is less than < tolrff= 1.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.22995605E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.22995605E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.67846042E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.6487000, 0.0000000, 0.0000000, ]
- [ -2.3243500, 4.0258923, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 4.64870, 4.64870, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1229099E+02
convergence: {deltae: -5.456E-11, res2: 2.795E-09, residm: 2.203E-12, diffor: 3.514E-06, }
etotal : -1.19193481E+01
entropy : 0.00000000E+00
fermie : 2.32374597E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.22995605E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.22995605E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.67846042E-03, ]
pressure_GPa: 1.2087E+01
xred :
- [ 6.6667E-01, 3.3333E-01, 1.0000E-02, C]
- [ 3.3333E-01, 6.6667E-01, -1.0000E-02, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -3.06922781E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, 3.06922781E-02, ]
force_length_stats: {min: 3.06922781E-02, max: 3.06922781E-02, mean: 3.06922781E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.89539510
2 2.00000 4.89539510
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.32435000000000E+00 1.34196409819091E+00 6.00000000000000E-02
-4.80134450716226E-17 2.68392819638181E+00 -6.00000000000000E-02
Reduced coordinates (xred)
6.66666666666667E-01 3.33333333333333E-01 1.00000000000000E-02
3.33333333333333E-01 6.66666666666667E-01 -1.00000000000000E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.06923E-02 1.77202E-02 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -3.06922780901266E-02
-0.00000000000000E+00 -0.00000000000000E+00 3.06922780901266E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 1.84153668540760E-01
-0.00000000000000E+00 -0.00000000000000E+00 -1.84153668540760E-01
Total energy (etotal) [Ha]= -1.19193481454238E+01
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 21, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.920591382340 -1.192E+01 2.362E-08 2.859E-01 7.659E-03 2.303E-02
ETOT 2 -11.920744485378 -1.531E-04 1.302E-10 8.943E-03 1.020E-02 1.283E-02
ETOT 3 -11.920751582542 -7.097E-06 3.933E-07 5.787E-04 2.405E-03 1.523E-02
ETOT 4 -11.920751744024 -1.615E-07 6.198E-09 2.442E-05 2.149E-04 1.502E-02
ETOT 5 -11.920751746669 -2.645E-09 3.561E-10 1.719E-07 4.727E-06 1.502E-02
ETOT 6 -11.920751746683 -1.346E-11 1.426E-12 1.625E-09 5.144E-07 1.502E-02
At SCF step 6, forces are sufficiently converged :
for the second time, max diff in force= 5.144E-07 is less than < tolrff= 1.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.27915942E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.27915942E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.69951934E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.6487000, 0.0000000, 0.0000000, ]
- [ -2.3243500, 4.0258923, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 4.64870, 4.64870, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1229099E+02
convergence: {deltae: -1.346E-11, res2: 1.625E-09, residm: 1.426E-12, diffor: 5.144E-07, }
etotal : -1.19207517E+01
entropy : 0.00000000E+00
fermie : 2.32149417E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.27915942E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.27915942E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.69951934E-03, ]
pressure_GPa: 1.2197E+01
xred :
- [ 6.6667E-01, 3.3333E-01, 4.8846E-03, C]
- [ 3.3333E-01, 6.6667E-01, -4.8846E-03, C]
cartesian_forces: # hartree/bohr
- [ -2.26259931E-31, -1.30631232E-31, -1.50233646E-02, ]
- [ 2.26259931E-31, 1.30631232E-31, 1.50233646E-02, ]
force_length_stats: {min: 1.50233646E-02, max: 1.50233646E-02, mean: 1.50233646E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.91452959
2 2.00000 4.91452959
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.32435000000000E+00 1.34196409819091E+00 2.93077219098733E-02
-4.80134450716226E-17 2.68392819638181E+00 -2.93077219098733E-02
Reduced coordinates (xred)
6.66666666666667E-01 3.33333333333333E-01 4.88462031831222E-03
3.33333333333333E-01 6.66666666666667E-01 -4.88462031831222E-03
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.50234E-02 8.67374E-03 (free atoms)
-2.26259930796714E-31 -1.30631231952309E-31 -1.50233645612552E-02
2.26259930796714E-31 1.30631231952309E-31 1.50233645612552E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.05181454029468E-30 6.44448720222910E-47 9.01401873675310E-02
-1.05181454029468E-30 -6.44448720222910E-47 -9.01401873675310E-02
Total energy (etotal) [Ha]= -1.19207517466826E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.40360E-03
Relative =-1.17751E-04
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 21, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.921050059664 -1.192E+01 2.057E-08 2.472E-01 7.526E-03 7.497E-03
ETOT 2 -11.921185619991 -1.356E-04 1.158E-10 8.229E-03 9.643E-03 2.146E-03
ETOT 3 -11.921192047908 -6.428E-06 3.565E-07 4.841E-04 2.283E-03 1.370E-04
ETOT 4 -11.921192187698 -1.398E-07 5.325E-09 2.181E-05 2.032E-04 6.618E-05
ETOT 5 -11.921192190083 -2.384E-09 3.328E-10 1.710E-07 4.844E-06 6.134E-05
ETOT 6 -11.921192190097 -1.416E-11 1.407E-12 1.606E-09 2.956E-07 6.163E-05
ETOT 7 -11.921192190097 -3.411E-13 2.715E-14 1.164E-12 4.880E-08 6.158E-05
At SCF step 7, forces are sufficiently converged :
for the second time, max diff in force= 4.880E-08 is less than < tolrff= 1.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.29423644E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.29423644E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.70613853E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.6487000, 0.0000000, 0.0000000, ]
- [ -2.3243500, 4.0258923, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 4.64870, 4.64870, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1229099E+02
convergence: {deltae: -3.411E-13, res2: 1.164E-12, residm: 2.715E-14, diffor: 4.880E-08, }
etotal : -1.19211922E+01
entropy : 0.00000000E+00
fermie : 2.32078234E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.29423644E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.29423644E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.70613853E-03, ]
pressure_GPa: 1.2232E+01
xred :
- [ 6.6667E-01, 3.3333E-01, -2.0009E-05, C]
- [ 3.3333E-01, 6.6667E-01, 2.0009E-05, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 6.15827640E-05, ]
- [ -0.00000000E+00, -0.00000000E+00, -6.15827640E-05, ]
force_length_stats: {min: 6.15827640E-05, max: 6.15827640E-05, mean: 6.15827640E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.92101998
2 2.00000 4.92101998
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.32435000000000E+00 1.34196409819091E+00 -1.20054439378529E-04
-4.80134450716226E-17 2.68392819638181E+00 1.20054439378531E-04
Reduced coordinates (xred)
6.66666666666667E-01 3.33333333333333E-01 -2.00090732297549E-05
3.33333333333333E-01 6.66666666666667E-01 2.00090732297551E-05
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.15828E-05 3.55548E-05 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 6.15827639680292E-05
-0.00000000000000E+00 -0.00000000000000E+00 -6.15827639680292E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -3.69496583808175E-04
0.00000000000000E+00 -0.00000000000000E+00 3.69496583808175E-04
Total energy (etotal) [Ha]= -1.19211921900972E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.40443E-04
Relative =-3.69469E-05
--- Iteration: ( 4/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 21, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.921192195071 -1.192E+01 2.845E-13 4.314E-06 3.067E-05 3.091E-05
ETOT 2 -11.921192197381 -2.310E-09 1.934E-15 1.402E-07 3.949E-05 8.578E-06
ETOT 3 -11.921192197488 -1.075E-10 6.021E-12 8.596E-09 9.387E-06 8.089E-07
ETOT 4 -11.921192197491 -2.633E-12 9.624E-14 3.927E-10 8.729E-07 6.393E-08
ETOT 5 -11.921192197491 1.368E-13 5.947E-15 2.957E-12 2.334E-08 4.059E-08
ETOT 6 -11.921192197491 -5.151E-14 2.388E-17 2.897E-14 1.392E-09 4.198E-08
ETOT 7 -11.921192197491 5.329E-14 4.885E-19 2.003E-17 1.940E-10 4.179E-08
ETOT 8 -11.921192197491 -1.528E-13 9.514E-23 2.022E-19 9.617E-14 4.179E-08
At SCF step 8, forces are sufficiently converged :
for the second time, max diff in force= 9.617E-14 is less than < tolrff= 1.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.29423593E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.29423593E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.70613874E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.6487000, 0.0000000, 0.0000000, ]
- [ -2.3243500, 4.0258923, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 4.64870, 4.64870, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1229099E+02
convergence: {deltae: -1.528E-13, res2: 2.022E-19, residm: 9.514E-23, diffor: 9.617E-14, }
etotal : -1.19211922E+01
entropy : 0.00000000E+00
fermie : 2.32078200E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.29423593E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.29423593E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.70613874E-03, ]
pressure_GPa: 1.2232E+01
xred :
- [ 6.6667E-01, 3.3333E-01, 1.3578E-08, C]
- [ 3.3333E-01, 6.6667E-01, -1.3578E-08, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -4.17886302E-08, ]
- [ -0.00000000E+00, -0.00000000E+00, 4.17886302E-08, ]
force_length_stats: {min: 4.17886302E-08, max: 4.17886302E-08, mean: 4.17886302E-08, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.92102000
2 2.00000 4.92102000
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.32435000000000E+00 1.34196409819091E+00 8.14660342605237E-08
-4.80134450716226E-17 2.68392819638181E+00 -8.14660342591196E-08
Reduced coordinates (xred)
6.66666666666667E-01 3.33333333333333E-01 1.35776723767539E-08
3.33333333333333E-01 6.66666666666667E-01 -1.35776723765199E-08
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.17886E-08 2.41267E-08 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -4.17886301620181E-08
-0.00000000000000E+00 -0.00000000000000E+00 4.17886301620181E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 -0.00000000000000E+00 2.50731780972108E-07
-0.00000000000000E+00 -0.00000000000000E+00 -2.50731780972108E-07
Total energy (etotal) [Ha]= -1.19211921974907E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.39350E-09
Relative =-6.20198E-10
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 4.1789E-08 < tolmxf= 1.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 28.371E-24; max= 95.140E-24
reduced coordinates (array xred) for 2 atoms
0.666666666667 0.333333333333 0.000000013578
0.333333333333 0.666666666667 -0.000000013578
rms dE/dt= 1.4476E-07; max dE/dt= 2.5073E-07; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000250732
2 0.000000000000 0.000000000000 -0.000000250732
cartesian coordinates (angstrom) at end:
1 1.22999304478617 0.71013681550866 0.00000004310997
2 -0.00000000000000 1.42027363101732 -0.00000004310997
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000004178863
2 -0.00000000000000 -0.00000000000000 0.00000004178863
frms,max,avg= 2.4126677E-08 4.1788630E-08 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000214885758
2 -0.00000000000000 -0.00000000000000 0.00000214885758
frms,max,avg= 1.2406435E-06 2.1488576E-06 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 4.648700000000 4.648700000000 6.000000000000 bohr
= 2.459986089572 2.459986089572 3.175063251540 angstroms
prteigrs : about to open file t189o_DS21_EIG
Fermi (or HOMO) energy (hartree) = 0.23208 Average Vxc (hartree)= -0.40252
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43933 0.04806 0.18022 0.18022 0.42745
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 21, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.82945973088821E+00
hartree : 3.16132636648922E+00
xc : -4.34264913534543E+00
Ewald energy : -9.06486167233008E+00
psp_core : 1.31929160751665E-01
local_psp : -1.18419010999440E+01
non_local_psp : 1.20550445199968E+00
total_energy : -1.19211921974907E+01
total_energy_eV : -3.24392136954757E+02
band_energy : -2.57975867821006E-01
...
rms coord change= 5.7735E-03 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 -0.009999986422
2 0.000000000000 0.000000000000 0.009999986422
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.29423593E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.29423593E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.70613874E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.2232E+01 GPa]
- sigma(1 1)= 6.74987400E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.74987400E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -5.01963263E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 2, nkpt: 3, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 241, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.6487000 0.0000000 0.0000000 G(1)= 0.2151139 0.1241961 0.0000000
R(2)= -2.3243500 4.0258923 0.0000000 G(2)= 0.0000000 0.2483921 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 1.1229099E+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= 20 20 27
ecut(hartree)= 20.000 => boxcut(ratio)= 2.13707
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 477.250 477.245
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 22, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.897981522314 -1.190E+01 2.923E-02 6.476E+01 1.133E-02 1.133E-02
ETOT 2 -11.920796458991 -2.281E-02 4.104E-06 1.194E+00 7.287E-03 1.862E-02
ETOT 3 -11.920894978220 -9.852E-05 6.240E-06 1.426E-01 4.442E-04 1.817E-02
ETOT 4 -11.920910944462 -1.597E-05 2.396E-06 3.906E-04 9.895E-05 1.827E-02
ETOT 5 -11.920910980830 -3.637E-08 1.455E-09 3.888E-06 2.540E-05 1.825E-02
At SCF step 5, forces are sufficiently converged :
for the second time, max diff in force= 2.540E-05 is less than < tolrff= 1.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.74783431E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.72922831E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.70658271E-03 sigma(2 1)= 8.49912137E-05
--- !ResultsGS
iteration_state: {dtset: 22, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.6487000, 0.0000000, 0.0000000, ]
- [ -2.3243500, 4.0258923, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 4.64870, 4.64870, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1229099E+02
convergence: {deltae: -3.637E-08, res2: 3.888E-06, residm: 1.455E-09, diffor: 2.540E-05, }
etotal : -1.19209110E+01
entropy : 0.00000000E+00
fermie : 2.36192584E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.74783431E-04, 8.49912137E-05, 0.00000000E+00, ]
- [ 8.49912137E-05, 2.72922831E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.70658271E-03, ]
pressure_GPa: 1.2346E+01
xred :
- [ 6.6000E-01, 3.3000E-01, 0.0000E+00, C]
- [ 3.3000E-01, 6.6000E-01, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ 1.82474254E-02, -1.05351560E-02, -0.00000000E+00, ]
- [ -1.82474254E-02, 1.05351560E-02, -0.00000000E+00, ]
force_length_stats: {min: 2.10703119E-02, max: 2.10703119E-02, mean: 2.10703119E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.88295265
2 2.00000 4.88295265
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.30110650000000E+00 1.32854445720900E+00 0.00000000000000E+00
1.84816606463301E-17 2.65708891441799E+00 0.00000000000000E+00
Reduced coordinates (xred)
6.60000000000000E-01 3.30000000000000E-01 0.00000000000000E+00
3.30000000000000E-01 6.60000000000000E-01 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.82474E-02 1.21650E-02 (free atoms)
1.82474254083160E-02 -1.05351559715088E-02 -0.00000000000000E+00
-1.82474254083160E-02 1.05351559715088E-02 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-8.48268064956384E-02 8.48268064956384E-02 -0.00000000000000E+00
8.48268064956384E-02 -8.48268064956384E-02 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.19209109808297E+01
--- Iteration: ( 2/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 22, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.920973472820 -1.192E+01 5.884E-09 2.837E-01 1.685E-02 1.393E-03
ETOT 2 -11.921100810459 -1.273E-04 2.995E-10 2.683E-03 1.278E-02 1.139E-02
ETOT 3 -11.921102391491 -1.581E-06 4.060E-07 2.656E-05 1.305E-03 1.008E-02
ETOT 4 -11.921102397423 -5.931E-09 1.068E-09 2.276E-07 5.311E-05 1.013E-02
ETOT 5 -11.921102397444 -2.184E-11 1.687E-12 2.266E-09 2.561E-07 1.013E-02
At SCF step 5, forces are sufficiently converged :
for the second time, max diff in force= 2.561E-07 is less than < tolrff= 1.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.54698582E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.00362166E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.70599310E-03 sigma(2 1)= -4.70567170E-05
--- !ResultsGS
iteration_state: {dtset: 22, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.6487000, 0.0000000, 0.0000000, ]
- [ -2.3243500, 4.0258923, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 4.64870, 4.64870, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1229099E+02
convergence: {deltae: -2.184E-11, res2: 2.266E-09, residm: 1.687E-12, diffor: 2.561E-07, }
etotal : -1.19211024E+01
entropy : 0.00000000E+00
fermie : 2.33225931E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.54698582E-04, -4.70567170E-05, 0.00000000E+00, ]
- [ -4.70567170E-05, 2.00362166E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.70599310E-03, ]
pressure_GPa: 1.2268E+01
xred :
- [ 6.6262E-01, 3.2738E-01, 0.0000E+00, C]
- [ 3.2738E-01, 6.6262E-01, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -1.01331342E-02, 5.85036777E-03, -0.00000000E+00, ]
- [ 1.01331342E-02, -5.85036777E-03, -0.00000000E+00, ]
force_length_stats: {min: 1.17007355E-02, max: 1.17007355E-02, mean: 1.17007355E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.87043893
2 2.00000 4.87043893
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.31935392540832E+00 1.31800930123749E+00 0.00000000000000E+00
-1.82474254083160E-02 2.66762407038950E+00 0.00000000000000E+00
Reduced coordinates (xred)
6.62616849930563E-01 3.27383150069436E-01 0.00000000000000E+00
3.27383150069436E-01 6.62616849930563E-01 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.01331E-02 6.75542E-03 (free atoms)
-1.01331342221371E-02 5.85036777088547E-03 -0.00000000000000E+00
1.01331342221371E-02 -5.85036777088547E-03 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.71059010584488E-02 -4.71059010584488E-02 -0.00000000000000E+00
-4.71059010584488E-02 4.71059010584488E-02 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.19211023974444E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.91417E-04
Relative =-1.60571E-05
--- Iteration: ( 3/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 22, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.921179432563 -1.192E+01 5.452E-10 2.838E-02 6.321E-03 3.812E-03
ETOT 2 -11.921192015631 -1.258E-05 2.143E-11 2.659E-04 4.039E-03 2.274E-04
ETOT 3 -11.921192171725 -1.561E-07 4.034E-08 2.889E-06 4.162E-04 1.888E-04
ETOT 4 -11.921192172361 -6.363E-10 1.163E-10 2.629E-08 1.813E-05 1.707E-04
ETOT 5 -11.921192172364 -2.444E-12 1.661E-13 3.090E-10 4.849E-08 1.706E-04
ETOT 6 -11.921192172364 -1.226E-13 2.302E-15 3.297E-12 4.054E-10 1.706E-04
At SCF step 6, forces are sufficiently converged :
for the second time, max diff in force= 4.054E-10 is less than < tolrff= 1.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.29880597E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.28965021E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.70613839E-03 sigma(2 1)= -7.92911966E-07
--- !ResultsGS
iteration_state: {dtset: 22, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.6487000, 0.0000000, 0.0000000, ]
- [ -2.3243500, 4.0258923, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 4.64870, 4.64870, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1229099E+02
convergence: {deltae: -1.226E-13, res2: 3.297E-12, residm: 2.302E-15, diffor: 4.054E-10, }
etotal : -1.19211922E+01
entropy : 0.00000000E+00
fermie : 2.32097616E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.29880597E-04, -7.92911966E-07, 0.00000000E+00, ]
- [ -7.92911966E-07, 2.28965021E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.70613839E-03, ]
pressure_GPa: 1.2232E+01
xred :
- [ 6.6168E-01, 3.2832E-01, 0.0000E+00, C]
- [ 3.2832E-01, 6.6168E-01, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -1.70614319E-04, 9.85042231E-05, -0.00000000E+00, ]
- [ 1.70614319E-04, -9.85042231E-05, -0.00000000E+00, ]
force_length_stats: {min: 1.97008446E-04, max: 1.97008446E-04, mean: 1.97008446E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.87760154
2 2.00000 4.87760154
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.31283877513367E+00 1.32177082500237E+00 0.00000000000000E+00
-1.17322751336718E-02 2.66386254662463E+00 0.00000000000000E+00
Reduced coordinates (xred)
6.61682516995242E-01 3.28317483004758E-01 0.00000000000000E+00
3.28317483004758E-01 6.61682516995242E-01 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.70614E-04 1.13743E-04 (free atoms)
-1.70614319217047E-04 9.85042231275667E-05 -0.00000000000000E+00
1.70614319217047E-04 -9.85042231275667E-05 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
7.93134785744286E-04 -7.93134785744286E-04 -0.00000000000000E+00
-7.93134785744286E-04 7.93134785744286E-04 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.19211921723638E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.97749E-05
Relative =-7.53073E-06
--- Iteration: ( 4/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 22, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.921192193704 -1.192E+01 1.748E-13 8.465E-06 1.093E-04 6.135E-05
ETOT 2 -11.921192197459 -3.756E-09 6.406E-15 7.942E-08 6.985E-05 8.505E-06
ETOT 3 -11.921192197506 -4.671E-11 1.206E-11 8.478E-10 7.196E-06 1.310E-06
ETOT 4 -11.921192197506 -1.954E-14 3.445E-14 7.576E-12 3.121E-07 1.622E-06
ETOT 5 -11.921192197506 -1.741E-13 5.088E-17 8.345E-14 1.104E-09 1.623E-06
ETOT 6 -11.921192197506 4.263E-14 6.336E-19 7.437E-16 5.931E-12 1.623E-06
At SCF step 6, forces are sufficiently converged :
for the second time, max diff in force= 5.931E-12 is less than < tolrff= 1.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.29419199E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.29427889E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.70613873E-03 sigma(2 1)= 7.52612548E-09
--- !ResultsGS
iteration_state: {dtset: 22, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.6487000, 0.0000000, 0.0000000, ]
- [ -2.3243500, 4.0258923, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 4.64870, 4.64870, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1229099E+02
convergence: {deltae: 4.263E-14, res2: 7.437E-16, residm: 6.336E-19, diffor: 5.931E-12, }
etotal : -1.19211922E+01
entropy : 0.00000000E+00
fermie : 2.32078569E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.29419199E-04, 7.52612548E-09, 0.00000000E+00, ]
- [ 7.52612548E-09, 2.29427889E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.70613873E-03, ]
pressure_GPa: 1.2232E+01
xred :
- [ 6.6167E-01, 3.2833E-01, 0.0000E+00, C]
- [ 3.2833E-01, 6.6167E-01, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ 1.62268317E-06, -9.36856564E-07, -0.00000000E+00, ]
- [ -1.62268317E-06, 9.36856564E-07, -0.00000000E+00, ]
force_length_stats: {min: 1.87371313E-06, max: 1.87371313E-06, mean: 1.87371313E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.87760270
2 2.00000 4.87760270
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.31272719915294E+00 1.32183524342487E+00 0.00000000000000E+00
-1.16206991529429E-02 2.66379812820212E+00 0.00000000000000E+00
Reduced coordinates (xred)
6.61666515965459E-01 3.28333484034541E-01 0.00000000000000E+00
3.28333484034541E-01 6.61666515965459E-01 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.62268E-06 1.08179E-06 (free atoms)
1.62268316850435E-06 -9.36856564145464E-07 -0.00000000000000E+00
-1.62268316850435E-06 9.36856564145464E-07 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-7.54336724542619E-06 7.54336724542619E-06 -0.00000000000000E+00
7.54336724542619E-06 -7.54336724542619E-06 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.19211921975063E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.51425E-08
Relative =-2.10906E-09
--- Iteration: ( 5/20) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 22, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -11.921192197508 -1.192E+01 1.527E-17 9.336E-10 9.564E-07 6.663E-07
ETOT 2 -11.921192197509 -3.606E-13 9.840E-19 8.811E-12 7.391E-07 7.285E-08
ETOT 3 -11.921192197509 -9.415E-14 1.341E-15 8.731E-14 7.566E-08 2.818E-09
ETOT 4 -11.921192197509 7.461E-14 3.563E-18 7.094E-16 3.096E-09 2.782E-10
ETOT 5 -11.921192197509 -9.770E-14 4.846E-21 6.215E-18 1.220E-11 2.904E-10
ETOT 6 -11.921192197509 1.315E-13 2.771E-23 8.630E-20 2.752E-12 2.876E-10
ETOT 7 -11.921192197508 1.386E-13 1.309E-24 2.428E-21 5.575E-13 2.882E-10
At SCF step 7, forces are sufficiently converged :
for the second time, max diff in force= 5.575E-13 is less than < tolrff= 1.000E-02 times max force
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.29423557E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.29423538E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.70613873E-03 sigma(2 1)= -1.67913020E-11
--- !ResultsGS
iteration_state: {dtset: 22, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.6487000, 0.0000000, 0.0000000, ]
- [ -2.3243500, 4.0258923, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 4.64870, 4.64870, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1229099E+02
convergence: {deltae: 1.386E-13, res2: 2.428E-21, residm: 1.309E-24, diffor: 5.575E-13, }
etotal : -1.19211922E+01
entropy : 0.00000000E+00
fermie : 2.32078200E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.29423557E-04, -1.67913020E-11, 0.00000000E+00, ]
- [ -1.67913020E-11, 2.29423538E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.70613873E-03, ]
pressure_GPa: 1.2232E+01
xred :
- [ 6.6167E-01, 3.2833E-01, 0.0000E+00, C]
- [ 3.2833E-01, 6.6167E-01, 0.0000E+00, C]
cartesian_forces: # hartree/bohr
- [ -2.88201297E-10, 1.66393097E-10, -0.00000000E+00, ]
- [ 2.88201297E-10, -1.66393097E-10, -0.00000000E+00, ]
force_length_stats: {min: 3.32786193E-10, max: 3.32786193E-10, mean: 3.32786193E-10, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.87760269
2 2.00000 4.87760269
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.31272825033511E+00 1.32183463652457E+00 0.00000000000000E+00
-1.16217503351132E-02 2.66379873510243E+00 0.00000000000000E+00
Reduced coordinates (xred)
6.61666666714725E-01 3.28333333285275E-01 0.00000000000000E+00
3.28333333285275E-01 6.61666666714725E-01 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.88201E-10 1.92134E-10 (free atoms)
-2.88201297363432E-10 1.66393096613577E-10 -0.00000000000000E+00
2.88201297363432E-10 -1.66393096613577E-10 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.33976137105338E-09 -1.33976137105338E-09 -0.00000000000000E+00
-1.33976137105338E-09 1.33976137105338E-09 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.19211921975084E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.11564E-12
Relative =-1.77469E-13
At Broyd/MD step 5, gradients are converged :
max grad (force/stress) = 2.8820E-10 < tolmxf= 1.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.050E-26; max= 13.093E-25
reduced coordinates (array xred) for 2 atoms
0.661666666715 0.328333333285 0.000000000000
0.328333333285 0.661666666715 0.000000000000
rms dE/dt= 1.0939E-09; max dE/dt= 1.3398E-09; dE/dt below (all hartree)
1 0.000000001340 -0.000000001340 0.000000000000
2 -0.000000001340 0.000000001340 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.22384307973957 0.69948476317365 0.00000000000000
2 -0.00614996540127 1.40962157888708 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000028820 0.00000000016639 -0.00000000000000
2 0.00000000028820 -0.00000000016639 -0.00000000000000
frms,max,avg= 1.9213420E-10 2.8820130E-10 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000001481991 0.00000000855628 -0.00000000000000
2 0.00000001481991 -0.00000000855628 -0.00000000000000
frms,max,avg= 9.8799369E-09 1.4819905E-08 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 4.648700000000 4.648700000000 6.000000000000 bohr
= 2.459986089572 2.459986089572 3.175063251540 angstroms
prteigrs : about to open file t189o_DS22_EIG
Fermi (or HOMO) energy (hartree) = 0.23208 Average Vxc (hartree)= -0.40252
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 5, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43933 0.04806 0.18022 0.18022 0.42745
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 22, itime: 5, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.82945973084116E+00
hartree : 3.16132636641062E+00
xc : -4.34264913534763E+00
Ewald energy : -9.06486167232995E+00
psp_core : 1.31929160751665E-01
local_psp : -1.18419010998639E+01
non_local_psp : 1.20550445202966E+00
total_energy : -1.19211921975084E+01
total_energy_eV : -3.24392136955238E+02
band_energy : -2.57975867729455E-01
...
rms coord change= 1.3608E-03 atom, delta coord (reduced):
1 0.001666666715 -0.001666666715 0.000000000000
2 -0.001666666715 0.001666666715 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.29423557E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.29423538E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.70613873E-03 sigma(2 1)= -1.67913020E-11
-Cartesian components of stress tensor (GPa) [Pressure= 1.2232E+01 GPa]
- sigma(1 1)= 6.74987296E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.74987238E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -5.01963261E+01 sigma(2 1)= -4.94017079E-07
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell11 6.7000000000E+00 6.7000000000E+00 6.7000000000E+00 Bohr
acell12 6.7000000000E+00 6.7000000000E+00 6.7000000000E+00 Bohr
acell21 4.6487000000E+00 4.6487000000E+00 6.0000000000E+00 Bohr
acell22 4.6487000000E+00 4.6487000000E+00 6.0000000000E+00 Bohr
amu 1.20110000E+01
chksymtnons11 1
chksymtnons12 0
chksymtnons21 1
chksymtnons22 0
ecut 2.00000000E+01 Hartree
etotal11 -1.1948026803E+01
etotal12 -1.1948026803E+01
etotal21 -1.1921192197E+01
etotal22 -1.1921192198E+01
fcart11 -1.9242046530E-07 2.1079786306E-07 -2.1079786306E-07
1.9242046530E-07 -2.1079786306E-07 2.1079786306E-07
fcart12 -5.1616478528E-09 1.1177363814E-08 -1.1177363814E-08
5.1616478528E-09 -1.1177363814E-08 1.1177363814E-08
fcart21 -0.0000000000E+00 -0.0000000000E+00 -4.1788630162E-08
-0.0000000000E+00 -0.0000000000E+00 4.1788630162E-08
fcart22 -2.8820129736E-10 1.6639309661E-10 -0.0000000000E+00
2.8820129736E-10 -1.6639309661E-10 -0.0000000000E+00
- fftalg 512
ionmov 2
istwfk11 2 3 6 7 4 8
istwfk12 2 3 6 7 4 8
istwfk21 2 3
istwfk22 2 3 7
jdtset 11 12 21 22
kpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kpt21 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
kpt22 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptrlatt11 2 0 0 0 2 0 0 0 2
kptrlatt12 2 0 0 0 2 0 0 0 2
kptrlatt21 2 0 0 0 2 0 0 0 1
kptrlatt22 2 0 0 0 2 0 0 0 1
kptrlen11 9.47523087E+00
kptrlen12 9.47523087E+00
kptrlen21 6.00000000E+00
kptrlen22 6.00000000E+00
P mkmem11 6
P mkmem12 6
P mkmem21 2
P mkmem22 3
natom 2
nband11 5
nband12 5
nband21 5
nband22 5
ndtset 4
ngfft11 20 20 20
ngfft12 20 20 20
ngfft21 20 20 27
ngfft22 20 20 27
nkpt11 6
nkpt12 6
nkpt21 2
nkpt22 3
nsym11 4
nsym12 4
nsym21 12
nsym22 8
ntime 20
ntypat 1
occ11 2.000000 2.000000 2.000000 2.000000 0.000000
occ12 2.000000 2.000000 2.000000 2.000000 0.000000
occ21 2.000000 2.000000 2.000000 2.000000 0.000000
occ22 2.000000 2.000000 2.000000 2.000000 0.000000
optforces 1
rprim11 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
rprim12 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
rprim21 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
rprim22 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
spgroup11 12
spgroup12 12
spgroup21 164
spgroup22 65
strten11 -2.5643062128E-04 -2.5643062060E-04 -2.5643062060E-04
-1.0444682428E-09 1.1448830074E-09 -1.1448830071E-09
strten12 -2.5643060806E-04 -2.5643062053E-04 -2.5643062053E-04
-2.4799377546E-11 6.0927232374E-11 -6.0927232331E-11
strten21 2.2942359277E-04 2.2942359277E-04 -1.7061387389E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten22 2.2942355721E-04 2.2942353782E-04 -1.7061387329E-03
0.0000000000E+00 0.0000000000E+00 -1.6791302045E-11
symafm11 1 1 1 1
symafm12 1 1 1 1
symafm21 1 1 1 1 1 1 1 1 1 1
1 1
symafm22 1 1 1 1 1 1 1 1
symrel11 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
symrel12 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
symrel21 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 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
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 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
symrel22 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 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
tnons11 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
-0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tnons12 0.0000000 0.0000000 0.0000000 0.2500000 0.2450000 0.2550000
0.0000000 0.0000000 0.0000000 0.2500000 0.2450000 0.2550000
tnons21 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 0.0000000 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 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
tnons22 0.0000000 0.0000000 0.0000000 -0.0100000 -0.0100000 0.0000000
0.0000000 0.0000000 0.0000000 -0.0100000 -0.0100000 0.0000000
-0.0100000 -0.0100000 0.0000000 0.0000000 0.0000000 0.0000000
-0.0100000 -0.0100000 0.0000000 0.0000000 0.0000000 0.0000000
tolmxf 1.00000000E-06
tolrff 1.00000000E-02
typat 1 1
wtk11 0.12500 0.25000 0.12500 0.25000 0.12500 0.12500
wtk12 0.12500 0.25000 0.12500 0.25000 0.12500 0.12500
wtk21 0.25000 0.75000
wtk22 0.25000 0.50000 0.25000
xangst11 8.4031115808E-08 -9.2055080016E-08 9.2055080016E-08
8.8637174036E-01 8.8637191644E-01 8.8637173233E-01
xangst12 2.2415428182E-09 4.4318542412E-03 -4.4318542412E-03
8.8637182215E-01 8.9080368839E-01 8.8193996039E-01
xangst21 1.2299930448E+00 7.1013681551E-01 4.3109968605E-08
-2.5407620838E-17 1.4202736310E+00 -4.3109968604E-08
xangst22 1.2238430797E+00 6.9948476317E-01 0.0000000000E+00
-6.1499654013E-03 1.4096215789E+00 0.0000000000E+00
xcart11 1.5879579552E-07 -1.7395889037E-07 1.7395889037E-07
1.6749998412E+00 1.6750001740E+00 1.6749998260E+00
xcart12 4.2359020415E-09 8.3749907768E-03 -8.3749907768E-03
1.6749999958E+00 1.6833750092E+00 1.6666249908E+00
xcart21 2.3243500000E+00 1.3419640982E+00 8.1466034261E-08
-4.8013445072E-17 2.6839281964E+00 -8.1466034259E-08
xcart22 2.3127282503E+00 1.3218346365E+00 0.0000000000E+00
-1.1621750335E-02 2.6637987351E+00 0.0000000000E+00
xred11 -2.3700865003E-08 7.5628891979E-08 -2.8227161974E-08
2.5000002370E-01 2.4999992437E-01 2.5000002823E-01
xred12 -6.3222418525E-10 -2.4999966146E-03 2.4999978790E-03
2.5000000063E-01 2.4749999661E-01 2.5250000212E-01
xred21 6.6666666667E-01 3.3333333333E-01 1.3577672377E-08
3.3333333333E-01 6.6666666667E-01 -1.3577672377E-08
xred22 6.6166666671E-01 3.2833333329E-01 0.0000000000E+00
3.2833333329E-01 6.6166666671E-01 0.0000000000E+00
znucl 6.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 4.7 wall= 4.8
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 8 COMMENTs to log file.
+Overall time at end (sec) : cpu= 4.7 wall= 4.8
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