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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t47/t47.abi
- output file -> t47.abo
- root for input files -> t47i
- root for output files -> t47o
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 36 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 4 nspinor = 2
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 1
mpw = 1001 nfft = 20736 nkpt = 1
================================================================================
P This job should need less than 24.520 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.307 Mbytes ; DEN or POT disk file : 0.160 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 36 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 4 nspinor = 2
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 1
mpw = 1001 nfft = 20736 nkpt = 1
================================================================================
P This job should need less than 23.788 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.307 Mbytes ; DEN or POT disk file : 0.160 Mbytes.
================================================================================
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 36 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 4 nspinor = 2
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 1
mpw = 1001 nfft = 20736 nkpt = 1
================================================================================
P This job should need less than 24.520 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.307 Mbytes ; DEN or POT disk file : 0.160 Mbytes.
================================================================================
DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 36 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 4 nspinor = 2
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 1
mpw = 1001 nfft = 20736 nkpt = 1
================================================================================
P This job should need less than 24.520 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.307 Mbytes ; DEN or POT disk file : 0.160 Mbytes.
================================================================================
DATASET 5 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 36 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 4 nspinor = 2
nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 1
mpw = 1001 nfft = 20736 nkpt = 1
================================================================================
P This job should need less than 24.520 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.307 Mbytes ; DEN or POT disk file : 0.160 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+01 6.0000000000E+00 6.0000000000E+00 Bohr
amu 5.58470000E+01
diemac 2.00000000E+00
ecut 1.50000000E+01 Hartree
enunit 2
- fftalg 512
istwfk 1
jdtset 1 2 3 4 5
kptopt 0
P mkmem 1
natom 2
nband1 20
nband2 20
nband3 20
nband4 20
nband5 20
ndtset 5
ngfft 36 24 24
nkpt 1
nline 5
npulayit 12
nspden 4
nspinor 2
nstep1 5
nstep2 2
nstep3 2
nstep4 2
nstep5 2
nsym 1
ntypat 1
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
occ3 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
occ4 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
occ5 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
occopt1 7
occopt2 1
occopt3 7
occopt4 7
occopt5 7
so_psp 0
spgroup 1
spinat1 3.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat2 3.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat3 0.0000000000E+00 3.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.0000000000E+00 0.0000000000E+00
spinat4 2.1213203436E+00 0.0000000000E+00 -2.1213203436E+00
2.1213203436E+00 0.0000000000E+00 -2.1213203436E+00
spinat5 1.7320508076E+00 1.7320508076E+00 1.7320508076E+00
1.7320508076E+00 1.7320508076E+00 1.7320508076E+00
toldfe 1.00000000E-07 Hartree
tsmear 2.00000000E-03 Hartree
typat 1 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9791227601E+00 0.0000000000E+00 0.0000000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7400000000E+00 0.0000000000E+00 0.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7400000000E-01 0.0000000000E+00 0.0000000000E+00
znucl 26.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 20, nsppol: 1, nspinor: 2, nspden: 4, mpw: 1001, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 3.6000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 24 24
ecut(hartree)= 15.000 => boxcut(ratio)= 2.06487
--- 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/26fe.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/26fe.pspnc
- Troullier-Martins psp for element Fe Thu Oct 27 17:35:05 EDT 1994
- 26.00000 8.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.333 10.868 0 2.2918558 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.213 4.197 1 2.8345121 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 18.664 23.972 1 2.2918558 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.56404770202776 2.06158206779471 6.88331421535388 rchrg,fchrg,qchrg
pspatm : epsatm= 62.03296659
--- l ekb(1:nproj) -->
1 1.561134
2 -8.115829
pspatm: atomic psp has been read and splines computed
1.98505493E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1001.000 1001.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 5, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -46.747401999672 -4.675E+01 1.068E-01 3.685E+03
ETOT 2 -43.348408566286 3.399E+00 2.158E-02 2.082E+04
ETOT 3 -40.288665705460 3.060E+00 7.648E-02 3.662E+04
ETOT 4 -47.077082924621 -6.788E+00 2.035E-02 3.865E+03
ETOT 5 -47.870933411305 -7.939E-01 8.573E-03 4.183E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65320794E-02 sigma(3 2)= -1.26341629E-04
sigma(2 2)= 1.93812065E-02 sigma(3 1)= 6.62281008E-05
sigma(3 3)= 1.93558196E-02 sigma(2 1)= 7.07559347E-05
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum energy difference= 7.939E-01 exceeds toldfe= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 10.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.6000000E+02
convergence: {deltae: -7.939E-01, res2: 4.183E+02, residm: 8.573E-03, diffor: null, }
etotal : -4.78709334E+01
entropy : 0.00000000E+00
fermie : -2.02818811E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.65320794E-02, 7.07559347E-05, 6.62281008E-05, ]
- [ 7.07559347E-05, 1.93812065E-02, -1.26341629E-04, ]
- [ 6.62281008E-05, -1.26341629E-04, 1.93558196E-02, ]
pressure_GPa: -5.4202E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
- [ 3.7400E-01, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ -2.45293743E-01, -4.68069375E-03, 9.37401515E-03, ]
- [ 2.45293743E-01, 4.68069375E-03, -9.37401515E-03, ]
force_length_stats: {min: 2.45517416E-01, max: 2.45517416E-01, mean: 2.45517416E-01, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.00000 5.657339 0.729326 0.772868 0.027863
2 2.00000 6.181103 0.854425 -0.467197 -0.238386
---------------------------------------------------------------------
Total magnetization (spheres) 1.583751 0.305671 -0.210523
Total magnetization (exact) 1.610714 0.332301 -0.224492
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.839E-04; max= 85.734E-04
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.374000000000 0.000000000000 0.000000000000
rms dE/dt= 1.4172E+00; max dE/dt= 2.4070E+00; dE/dt below (all hartree)
1 2.407038749356 -0.018554586244 -0.064719757929
2 -2.498836119165 -0.074722911302 0.047768423903
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.97912276012660 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.24529374342608 -0.00468069375481 0.00937401515271
2 0.24529374342608 0.00468069375481 -0.00937401515271
frms,max,avg= 1.4174955E-01 2.4529374E-01 4.590E-03 7.773E-03 1.413E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 -12.61351037511312 -0.24069093004326 0.48203119954776
2 12.61351037511312 0.24069093004326 -0.48203119954776
frms,max,avg= 7.2890541E+00 1.2613510E+01 2.360E-01 3.997E-01 7.264E-02 e/A
length scales= 10.000000000000 6.000000000000 6.000000000000 bohr
= 5.291772085900 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t47o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.20282 Average Vxc (hartree)= -0.34090
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.39274 -0.38710 -0.31436 -0.29309 -0.29041 -0.28536 -0.26463 -0.26151
-0.25848 -0.24982 -0.24773 -0.24451 -0.24000 -0.23371 -0.22866 -0.21124
-0.19440 -0.18572 -0.15810 -0.15483
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = -5.51898 Average Vxc (eV)= -9.27644
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-10.68712 -10.53358 -8.55427 -7.97537 -7.90235 -7.76509 -7.20101 -7.11599
-7.03371 -6.79800 -6.74118 -6.65343 -6.53085 -6.35948 -6.22213 -5.74811
-5.28985 -5.05372 -4.30223 -4.21306
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.78553240833059E+01
hartree : 1.26552778568443E+01
xc : -2.05619286889600E+01
Ewald energy : -2.94719359147418E+01
psp_core : 5.51404147463563E+00
local_psp : -1.01228949405730E+01
non_local_psp : -5.37388172817933E+01
internal : -4.78709334112824E+01
'-kT*entropy' : -2.26244375249641E-11
total_energy : -4.78709334113050E+01
total_energy_eV : -1.30263434479152E+03
band_energy : -4.40336504326213E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65320794E-02 sigma(3 2)= -1.26341629E-04
sigma(2 2)= 1.93812065E-02 sigma(3 1)= 6.62281008E-05
sigma(3 3)= 1.93558196E-02 sigma(2 1)= 7.07559347E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.4202E+02 GPa]
- sigma(1 1)= 4.86390486E+02 sigma(3 2)= -3.71709843E+00
- sigma(2 2)= 5.70214685E+02 sigma(3 1)= 1.94849767E+00
- sigma(3 3)= 5.69467777E+02 sigma(2 1)= 2.08171112E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 1, mband: 20, nsppol: 1, nspinor: 2, nspden: 4, mpw: 1001, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 2.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 3.6000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 24 24
ecut(hartree)= 15.000 => boxcut(ratio)= 2.06487
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1001.000 1001.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 2, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -46.747401999672 -4.675E+01 1.068E-01 3.685E+03
ETOT 2 -43.348408566286 3.399E+00 2.158E-02 2.082E+04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.09223709E-02 sigma(3 2)= 2.30841817E-05
sigma(2 2)= 1.77565424E-02 sigma(3 1)= -2.15476462E-04
sigma(3 3)= 1.72459968E-02 sigma(2 1)= 1.03594801E-04
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum energy difference= 3.399E+00 exceeds toldfe= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 10.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.6000000E+02
convergence: {deltae: 3.399E+00, res2: 2.082E+04, residm: 2.158E-02, diffor: null, }
etotal : -4.33484086E+01
entropy : 0.00000000E+00
fermie : 3.87182661E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.09223709E-02, 1.03594801E-04, -2.15476462E-04, ]
- [ 1.03594801E-04, 1.77565424E-02, 2.30841817E-05, ]
- [ -2.15476462E-04, 2.30841817E-05, 1.72459968E-02, ]
pressure_GPa: -5.4846E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
- [ 3.7400E-01, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ -1.92943430E-01, 1.70920173E-02, -1.78889920E-02, ]
- [ 1.92943430E-01, -1.70920173E-02, 1.78889920E-02, ]
force_length_stats: {min: 1.94523316E-01, max: 1.94523316E-01, mean: 1.94523316E-01, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.00000 6.453714 0.773118 0.491825 -0.141167
2 2.00000 1.976482 0.579035 -0.124136 -0.069965
---------------------------------------------------------------------
Total magnetization (spheres) 1.352153 0.367690 -0.211132
Total magnetization (exact) 1.751057 0.370400 -0.273249
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.512E-04; max= 21.582E-03
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.374000000000 0.000000000000 0.000000000000
rms dE/dt= 1.1350E+00; max dE/dt= 1.5856E+00; dE/dt below (all hartree)
1 1.585560982365 -0.128074667345 0.137971990828
2 -2.273307619255 0.077029540544 -0.076695913765
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.97912276012660 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.19294343008100 0.01709201732408 -0.01788899204939
2 0.19294343008100 -0.01709201732408 0.01788899204939
frms,max,avg= 1.1230809E-01 1.9294343E-01 3.439E-02 4.254E-03 -5.106E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 -9.92154925414956 0.87890679492154 -0.91988887960892
2 9.92154925414956 -0.87890679492154 0.91988887960892
frms,max,avg= 5.7751136E+00 9.9215493E+00 1.768E+00 2.187E-01 -2.626E-01 e/A
length scales= 10.000000000000 6.000000000000 6.000000000000 bohr
= 5.291772085900 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t47o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.03872 Average Vxc (hartree)= -0.39264
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.35595 -0.34855 -0.17166 -0.16092 -0.15321 -0.14625 -0.07041 -0.04815
-0.03243 -0.02879 -0.01675 -0.01232 -0.00191 0.00131 0.00896 0.03872
0.05965 0.07585 0.12651 0.13628
Fermi (or HOMO) energy (eV) = 1.05358 Average Vxc (eV)= -10.68436
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.68595 -9.48462 -4.67122 -4.37883 -4.16908 -3.97972 -1.91600 -1.31021
-0.88242 -0.78334 -0.45582 -0.33516 -0.05201 0.03557 0.24379 1.05358
1.62305 2.06398 3.44246 3.70849
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.11325334940521E+01
hartree : 7.89046101935505E+00
xc : -1.82955303403318E+01
Ewald energy : -2.94719359147418E+01
psp_core : 5.51404147463563E+00
local_psp : -6.81362263841103E+00
non_local_psp : -3.33043556608439E+01
total_energy : -4.33484085662858E+01
total_energy_eV : -1.17957018521731E+03
band_energy : -1.49832334856818E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.09223709E-02 sigma(3 2)= 2.30841817E-05
sigma(2 2)= 1.77565424E-02 sigma(3 1)= -2.15476462E-04
sigma(3 3)= 1.72459968E-02 sigma(2 1)= 1.03594801E-04
-Cartesian components of stress tensor (GPa) [Pressure= -5.4846E+02 GPa]
- sigma(1 1)= 6.15557301E+02 sigma(3 2)= 6.79159958E-01
- sigma(2 2)= 5.22415426E+02 sigma(3 1)= -6.33953530E+00
- sigma(3 3)= 5.07394659E+02 sigma(2 1)= 3.04786377E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 1, mband: 20, nsppol: 1, nspinor: 2, nspden: 4, mpw: 1001, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 3.6000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 24 24
ecut(hartree)= 15.000 => boxcut(ratio)= 2.06487
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1001.000 1001.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 2, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -46.678402117888 -4.668E+01 9.892E-02 3.813E+03
ETOT 2 -42.038704427860 4.640E+00 2.427E-02 2.796E+04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.28078375E-02 sigma(3 2)= 2.39477831E-05
sigma(2 2)= 1.42649273E-02 sigma(3 1)= -3.16081936E-05
sigma(3 3)= 1.44971591E-02 sigma(2 1)= -8.80401840E-05
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum energy difference= 4.640E+00 exceeds toldfe= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 10.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.6000000E+02
convergence: {deltae: 4.640E+00, res2: 2.796E+04, residm: 2.427E-02, diffor: null, }
etotal : -4.20387044E+01
entropy : 0.00000000E+00
fermie : 5.57168635E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.28078375E-02, -8.80401840E-05, -3.16081936E-05, ]
- [ -8.80401840E-05, 1.42649273E-02, 2.39477831E-05, ]
- [ -3.16081936E-05, 2.39477831E-05, 1.44971591E-02, ]
pressure_GPa: -5.0575E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
- [ 3.7400E-01, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ -2.70446567E-01, -8.24757792E-03, -3.85185349E-03, ]
- [ 2.70446567E-01, 8.24757792E-03, 3.85185349E-03, ]
force_length_stats: {min: 2.70599713E-01, max: 2.70599713E-01, mean: 2.70599713E-01, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.00000 6.962862 -0.144969 0.502304 -0.078719
2 2.00000 1.601113 0.308860 0.008385 -0.088680
---------------------------------------------------------------------
Total magnetization (spheres) 0.163891 0.510690 -0.167399
Total magnetization (exact) 0.306805 0.553943 -0.173651
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.955E-04; max= 24.267E-03
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.374000000000 0.000000000000 0.000000000000
rms dE/dt= 1.5889E+00; max dE/dt= 2.2006E+00; dE/dt below (all hartree)
1 2.200590462571 0.090675809409 0.059698413678
2 -3.208340867820 -0.008295125669 0.013476171825
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.97912276012660 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.27044656651951 -0.00824757792317 -0.00385185348777
2 0.27044656651951 0.00824757792317 0.00385185348777
frms,max,avg= 1.5623082E-01 2.7044657E-01 5.039E-02 -6.865E-03 -6.098E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 -13.90692043368626 -0.42410747314792 -0.19807025345554
2 13.90692043368626 0.42410747314792 0.19807025345554
frms,max,avg= 8.0337110E+00 1.3906920E+01 2.591E+00 -3.530E-01 -3.136E-01 e/A
length scales= 10.000000000000 6.000000000000 6.000000000000 bohr
= 5.291772085900 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t47o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.05572 Average Vxc (hartree)= -0.39112
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.35453 -0.34798 -0.16957 -0.15930 -0.15073 -0.14495 -0.06904 -0.05150
-0.03366 -0.02417 -0.01609 -0.00735 0.00380 0.00652 0.01508 0.05185
0.05958 0.08407 0.14457 0.15121
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99688
0.00312 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 1.51613 Average Vxc (eV)= -10.64291
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.64715 -9.46892 -4.61421 -4.33469 -4.10155 -3.94431 -1.87866 -1.40139
-0.91588 -0.65779 -0.43795 -0.19994 0.10346 0.17739 0.41037 1.41088
1.62139 2.28767 3.93392 4.11456
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 3.18483012911788E+01
hartree : 9.46861403358295E+00
xc : -1.84183832522155E+01
Ewald energy : -2.94719359147418E+01
psp_core : 5.51404147463563E+00
local_psp : -6.82601202986302E+00
non_local_psp : -3.41533032395439E+01
internal : -4.20386776369668E+01
'-kT*entropy' : -2.67908931513665E-05
total_energy : -4.20387044278599E+01
total_energy_eV : -1.14393132316358E+03
band_energy : -1.45158684075180E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.28078375E-02 sigma(3 2)= 2.39477831E-05
sigma(2 2)= 1.42649273E-02 sigma(3 1)= -3.16081936E-05
sigma(3 3)= 1.44971591E-02 sigma(2 1)= -8.80401840E-05
-Cartesian components of stress tensor (GPa) [Pressure= -5.0575E+02 GPa]
- sigma(1 1)= 6.71029634E+02 sigma(3 2)= 7.04567986E-01
- sigma(2 2)= 4.19688581E+02 sigma(3 1)= -9.29945004E-01
- sigma(3 3)= 4.26521075E+02 sigma(2 1)= -2.59023120E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 1, mband: 20, nsppol: 1, nspinor: 2, nspden: 4, mpw: 1001, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 3.6000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 24 24
ecut(hartree)= 15.000 => boxcut(ratio)= 2.06487
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1001.000 1001.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 2, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -46.730739471453 -4.673E+01 1.163E-01 3.672E+03
ETOT 2 -43.485314524959 3.245E+00 2.042E-02 2.001E+04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.08076535E-02 sigma(3 2)= -1.43519864E-04
sigma(2 2)= 1.80624749E-02 sigma(3 1)= -1.31576504E-04
sigma(3 3)= 1.75416425E-02 sigma(2 1)= 1.44537333E-04
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum energy difference= 3.245E+00 exceeds toldfe= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 10.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.6000000E+02
convergence: {deltae: 3.245E+00, res2: 2.001E+04, residm: 2.042E-02, diffor: null, }
etotal : -4.34853145E+01
entropy : 0.00000000E+00
fermie : 5.44387950E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.08076535E-02, 1.44537333E-04, -1.31576504E-04, ]
- [ 1.44537333E-04, 1.80624749E-02, -1.43519864E-04, ]
- [ -1.31576504E-04, -1.43519864E-04, 1.75416425E-02, ]
pressure_GPa: -5.5323E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
- [ 3.7400E-01, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ -1.50359718E-01, 9.91666914E-03, -2.38655817E-02, ]
- [ 1.50359718E-01, -9.91666914E-03, 2.38655817E-02, ]
force_length_stats: {min: 1.52564580E-01, max: 1.52564580E-01, mean: 1.52564580E-01, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.00000 6.402236 0.489722 0.533411 -0.618942
2 2.00000 2.014023 0.513349 -0.168608 -0.256297
---------------------------------------------------------------------
Total magnetization (spheres) 1.003071 0.364803 -0.875239
Total magnetization (exact) 1.333378 0.347393 -1.096373
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.626E-04; max= 20.420E-03
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.374000000000 0.000000000000 0.000000000000
rms dE/dt= 8.9255E-01; max dE/dt= 1.1828E+00; dE/dt below (all hartree)
1 1.182761346062 -0.105995437879 0.143156934833
2 -1.824433006303 0.013004591802 -0.143230045658
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.97912276012660 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.15035971761825 0.00991666914007 -0.02386558170761
2 0.15035971761825 -0.00991666914007 0.02386558170761
frms,max,avg= 8.8083201E-02 1.5035972E-01 3.208E-02 7.749E-03 6.093E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -7.73180690093063 0.50993558717717 -1.22721745068799
2 7.73180690093063 -0.50993558717717 1.22721745068799
frms,max,avg= 4.5294199E+00 7.7318069E+00 1.650E+00 3.985E-01 3.133E-04 e/A
length scales= 10.000000000000 6.000000000000 6.000000000000 bohr
= 5.291772085900 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t47o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.05444 Average Vxc (hartree)= -0.39277
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.35559 -0.34824 -0.17091 -0.16068 -0.15231 -0.14549 -0.06955 -0.04745
-0.02894 -0.02750 -0.01448 -0.01204 -0.00042 0.00639 0.01065 0.04136
0.06751 0.07647 0.13041 0.13983
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 1.48135 Average Vxc (eV)= -10.68787
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.67608 -9.47608 -4.65082 -4.37242 -4.14467 -3.95909 -1.89256 -1.29130
-0.78753 -0.74838 -0.39411 -0.32763 -0.01155 0.17376 0.28988 1.12555
1.83704 2.08091 3.54860 3.80492
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 3.10125261228775E+01
hartree : 7.78103250067195E+00
xc : -1.82781152281544E+01
Ewald energy : -2.94719359147418E+01
psp_core : 5.51404147463563E+00
local_psp : -6.88583998545291E+00
non_local_psp : -3.31570234947949E+01
internal : -4.34853145249589E+01
'-kT*entropy' : -3.02104752318458E-18
total_energy : -4.34853145249589E+01
total_energy_eV : -1.18329558581149E+03
band_energy : -1.47522929307747E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.08076535E-02 sigma(3 2)= -1.43519864E-04
sigma(2 2)= 1.80624749E-02 sigma(3 1)= -1.31576504E-04
sigma(3 3)= 1.75416425E-02 sigma(2 1)= 1.44537333E-04
-Cartesian components of stress tensor (GPa) [Pressure= -5.5323E+02 GPa]
- sigma(1 1)= 6.12182198E+02 sigma(3 2)= -4.22249948E+00
- sigma(2 2)= 5.31416268E+02 sigma(3 1)= -3.87111374E+00
- sigma(3 3)= 5.16092854E+02 sigma(2 1)= 4.25243443E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 1, mband: 20, nsppol: 1, nspinor: 2, nspden: 4, mpw: 1001, }
cutoff_energies: {ecut: 15.0, pawecutdg: -1.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 3.6000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 24 24
ecut(hartree)= 15.000 => boxcut(ratio)= 2.06487
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1001.000 1001.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 2, nline: 5, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -46.702603362718 -4.670E+01 1.557E-01 3.571E+03
ETOT 2 -40.503686599631 6.199E+00 2.029E-02 3.610E+04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.48578857E-02 sigma(3 2)= 1.20979750E-04
sigma(2 2)= 1.06706854E-02 sigma(3 1)= -1.40401320E-04
sigma(3 3)= 1.04009113E-02 sigma(2 1)= -6.83864241E-05
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum energy difference= 6.199E+00 exceeds toldfe= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 10.00000, 6.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.6000000E+02
convergence: {deltae: 6.199E+00, res2: 3.610E+04, residm: 2.029E-02, diffor: null, }
etotal : -4.05036866E+01
entropy : 0.00000000E+00
fermie : 3.81596978E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.48578857E-02, -6.83864241E-05, -1.40401320E-04, ]
- [ -6.83864241E-05, 1.06706854E-02, 1.20979750E-04, ]
- [ -1.40401320E-04, 1.20979750E-04, 1.04009113E-02, ]
pressure_GPa: -4.5043E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
- [ 3.7400E-01, 0.0000E+00, 0.0000E+00, Fe]
cartesian_forces: # hartree/bohr
- [ -3.68197862E-01, 1.69861707E-02, 5.02782411E-03, ]
- [ 3.68197862E-01, -1.69861707E-02, -5.02782411E-03, ]
force_length_stats: {min: 3.68623757E-01, max: 3.68623757E-01, mean: 3.68623757E-01, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z)
1 2.00000 7.613757 -0.003127 0.099942 0.077711
2 2.00000 1.236929 0.048309 0.002504 -0.021794
---------------------------------------------------------------------
Total magnetization (spheres) 0.045182 0.102446 0.055917
Total magnetization (exact) 0.029281 0.069480 0.030601
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.861E-04; max= 20.292E-03
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.374000000000 0.000000000000 0.000000000000
rms dE/dt= 2.1533E+00; max dE/dt= 3.1085E+00; dE/dt below (all hartree)
1 3.108534132190 -0.158034569517 0.065909047080
2 -4.255423104248 0.045799478581 0.126242936418
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.97912276012660 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.36819786182191 0.01698617067487 0.00502782411154
2 0.36819786182191 -0.01698617067487 -0.00502782411154
frms,max,avg= 2.1282503E-01 3.6819786E-01 5.734E-02 9.353E-03 -1.601E-02 h/b
cartesian forces (eV/Angstrom) at end:
1 -18.93349371784828 0.87346394183722 0.25854108918295
2 18.93349371784828 -0.87346394183722 -0.25854108918295
frms,max,avg= 1.0943902E+01 1.8933494E+01 2.949E+00 4.809E-01 -8.234E-01 e/A
length scales= 10.000000000000 6.000000000000 6.000000000000 bohr
= 5.291772085900 3.175063251540 3.175063251540 angstroms
prteigrs : about to open file t47o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.03816 Average Vxc (hartree)= -0.38742
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.36047 -0.35475 -0.17342 -0.16667 -0.15487 -0.14911 -0.09354 -0.07629
-0.06083 -0.04934 -0.04842 -0.03268 -0.03041 -0.01995 -0.01200 0.01334
0.05272 0.07340 0.13012 0.14114
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 1.03838 Average Vxc (eV)= -10.54220
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-9.80901 -9.65319 -4.71887 -4.53543 -4.21422 -4.05743 -2.54545 -2.07583
-1.65525 -1.34257 -1.31748 -0.88916 -0.82740 -0.54286 -0.32665 0.36290
1.43459 1.99728 3.54086 3.84050
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 3.31850295289108E+01
hartree : 1.18373618887433E+01
xc : -1.86770289933682E+01
Ewald energy : -2.94719359147418E+01
psp_core : 5.51404147463563E+00
local_psp : -7.09682986514492E+00
non_local_psp : -3.57943247186653E+01
internal : -4.05036865996305E+01
'-kT*entropy' : -3.02104752318458E-18
total_energy : -4.05036865996305E+01
total_energy_eV : -1.10216136380769E+03
band_energy : -1.76940235897438E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.48578857E-02 sigma(3 2)= 1.20979750E-04
sigma(2 2)= 1.06706854E-02 sigma(3 1)= -1.40401320E-04
sigma(3 3)= 1.04009113E-02 sigma(2 1)= -6.83864241E-05
-Cartesian components of stress tensor (GPa) [Pressure= -4.5043E+02 GPa]
- sigma(1 1)= 7.31344125E+02 sigma(3 2)= 3.55934652E+00
- sigma(2 2)= 3.13942352E+02 sigma(3 1)= -4.13074874E+00
- sigma(3 3)= 3.06005325E+02 sigma(2 1)= -2.01199772E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+01 6.0000000000E+00 6.0000000000E+00 Bohr
amu 5.58470000E+01
diemac 2.00000000E+00
ecut 1.50000000E+01 Hartree
enunit 2
etotal1 -4.7870933411E+01
etotal2 -4.3348408566E+01
etotal3 -4.2038704428E+01
etotal4 -4.3485314525E+01
etotal5 -4.0503686600E+01
fcart1 -2.4529374343E-01 -4.6806937548E-03 9.3740151527E-03
2.4529374343E-01 4.6806937548E-03 -9.3740151527E-03
fcart2 -1.9294343008E-01 1.7092017324E-02 -1.7888992049E-02
1.9294343008E-01 -1.7092017324E-02 1.7888992049E-02
fcart3 -2.7044656652E-01 -8.2475779232E-03 -3.8518534878E-03
2.7044656652E-01 8.2475779232E-03 3.8518534878E-03
fcart4 -1.5035971762E-01 9.9166691401E-03 -2.3865581708E-02
1.5035971762E-01 -9.9166691401E-03 2.3865581708E-02
fcart5 -3.6819786182E-01 1.6986170675E-02 5.0278241115E-03
3.6819786182E-01 -1.6986170675E-02 -5.0278241115E-03
- fftalg 512
istwfk 1
jdtset 1 2 3 4 5
kptopt 0
P mkmem 1
natom 2
nband1 20
nband2 20
nband3 20
nband4 20
nband5 20
ndtset 5
ngfft 36 24 24
nkpt 1
nline 5
npulayit 12
nspden 4
nspinor 2
nstep1 5
nstep2 2
nstep3 2
nstep4 2
nstep5 2
nsym 1
ntypat 1
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
occ3 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.996882 0.003118 0.000000
0.000000 0.000000
occ4 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
occ5 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000
occopt1 7
occopt2 1
occopt3 7
occopt4 7
occopt5 7
so_psp 0
spgroup 1
spinat1 3.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat2 3.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.0000000000E+00 0.0000000000E+00 0.0000000000E+00
spinat3 0.0000000000E+00 3.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.0000000000E+00 0.0000000000E+00
spinat4 2.1213203436E+00 0.0000000000E+00 -2.1213203436E+00
2.1213203436E+00 0.0000000000E+00 -2.1213203436E+00
spinat5 1.7320508076E+00 1.7320508076E+00 1.7320508076E+00
1.7320508076E+00 1.7320508076E+00 1.7320508076E+00
strten1 1.6532079390E-02 1.9381206479E-02 1.9355819593E-02
-1.2634162882E-04 6.6228100841E-05 7.0755934746E-05
strten2 2.0922370935E-02 1.7756542398E-02 1.7245996814E-02
2.3084181661E-05 -2.1547646160E-04 1.0359480143E-04
strten3 2.2807837510E-02 1.4264927340E-02 1.4497159133E-02
2.3947783140E-05 -3.1608193569E-05 -8.8040184012E-05
strten4 2.0807653500E-02 1.8062474874E-02 1.7541642528E-02
-1.4351986442E-04 -1.3157650365E-04 1.4453733264E-04
strten5 2.4857885738E-02 1.0670685437E-02 1.0400911327E-02
1.2097974951E-04 -1.4040131966E-04 -6.8386424142E-05
toldfe 1.00000000E-07 Hartree
tsmear 2.00000000E-03 Hartree
typat 1 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9791227601E+00 0.0000000000E+00 0.0000000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7400000000E+00 0.0000000000E+00 0.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.7400000000E-01 0.0000000000E+00 0.0000000000E+00
znucl 26.00000
================================================================================
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
================================================================================
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(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
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In this spirit, please find below suggested citations of work written by ABINIT developers,
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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 .
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- 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.
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-
- Proc. 0 individual time (sec): cpu= 5.4 wall= 6.9
================================================================================
Calculation completed.
.Delivered 5 WARNINGs and 24 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5.4 wall= 6.9
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