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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_t53/t53.abi
- output file -> t53.abo
- root for input files -> t53i
- root for output files -> t53o
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 = 1
lnmax = 1 mgfft = 32 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 1
mpw = 562 nfft = 18432 nkpt = 1
================================================================================
P This job should need less than 9.511 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.139 Mbytes ; DEN or POT disk file : 0.283 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 = 1
lnmax = 1 mgfft = 32 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 1
mpw = 562 nfft = 18432 nkpt = 1
================================================================================
P This job should need less than 9.511 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.139 Mbytes ; DEN or POT disk file : 0.283 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 = 1
lnmax = 1 mgfft = 32 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 1 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 1
mpw = 562 nfft = 18432 nkpt = 1
================================================================================
P This job should need less than 9.511 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.139 Mbytes ; DEN or POT disk file : 0.283 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell1 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
acell2 6.9999999960E+00 6.9999999960E+00 8.9999999951E+00 Bohr
acell3 6.9999999960E+00 6.9999999960E+00 8.9999999951E+00 Bohr
amu 1.59994000E+01
diemac 1.00000000E+00
diemix 3.33333333E-01
ecut 1.40000000E+01 Hartree
- fftalg 512
istwfk 2
ixc 7
jdtset 1 2 3
kptopt 0
P mkmem 1
natom 2
nband 8
ndtset 3
ngfft 24 24 32
nkpt 1
nspden 2
nsppol 2
nstep 5
nsym 1
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000
occopt 4
spgroup 1
spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
toldfe1 1.00000000E-07 Hartree
toldfe2 9.99999983E-08 Hartree
toldfe3 1.00000000E-07 Hartree
typat 1 1
xangst1 0.0000000000E+00 0.0000000000E+00 5.5000000032E-01
0.0000000000E+00 0.0000000000E+00 -5.5000000032E-01
xangst2 0.0000000000E+00 0.0000000000E+00 5.5000000000E-01
0.0000000000E+00 0.0000000000E+00 -5.5000000000E-01
xangst3 0.0000000000E+00 0.0000000000E+00 5.5000000000E-01
0.0000000000E+00 0.0000000000E+00 -5.5000000000E-01
xcart1 0.0000000000E+00 0.0000000000E+00 1.0393493737E+00
0.0000000000E+00 0.0000000000E+00 -1.0393493737E+00
xcart2 0.0000000000E+00 0.0000000000E+00 1.0393493731E+00
0.0000000000E+00 0.0000000000E+00 -1.0393493731E+00
xcart3 0.0000000000E+00 0.0000000000E+00 1.0393493731E+00
0.0000000000E+00 0.0000000000E+00 -1.0393493731E+00
xred1 0.0000000000E+00 0.0000000000E+00 1.1548326374E-01
0.0000000000E+00 0.0000000000E+00 -1.1548326374E-01
xred2 0.0000000000E+00 0.0000000000E+00 1.1548326374E-01
0.0000000000E+00 0.0000000000E+00 -1.1548326374E-01
xred3 0.0000000000E+00 0.0000000000E+00 1.1548326374E-01
0.0000000000E+00 0.0000000000E+00 -1.1548326374E-01
znucl 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== 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: 8, nsppol: 2, nspinor: 1, nspden: 2, mpw: 562, }
cutoff_energies: {ecut: 14.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 4.4100000E+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= 24 24 32
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03556
--- 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/8o.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/8o.pspnc
- Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
- 8.00000 6.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.56990156784787 3.95561236318184 0.63894027514378 rchrg,fchrg,qchrg
pspatm : epsatm= 1.57752239
--- l ekb(1:nproj) -->
0 5.670783
pspatm: atomic psp has been read and splines computed
3.78605374E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1123.000 1123.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 5, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -31.716315053762 -3.17E+01 1.17E-02 6.16E+02 1.823
ETOT 2 -32.094282331176 -3.78E-01 3.64E-04 1.75E+01 2.000
ETOT 3 -32.097518740789 -3.24E-03 1.15E-04 6.49E+00 2.000
ETOT 4 -32.098544241943 -1.03E-03 6.59E-05 1.54E+00 2.000
ETOT 5 -32.098771132442 -2.27E-04 4.17E-05 6.06E-02 2.000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.73083078E-03 sigma(3 2)= -1.93170379E-06
sigma(2 2)= 3.70772388E-03 sigma(3 1)= 8.18379343E-07
sigma(3 3)= 1.10214866E-03 sigma(2 1)= -1.95632623E-06
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum energy difference= 2.269E-04 exceeds toldfe= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 7.00000, 7.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.4100000E+02
convergence: {deltae: -2.269E-04, res2: 6.062E-02, residm: 4.174E-05, diffor: null, }
etotal : -3.20987711E+01
entropy : 0.00000000E+00
fermie : -4.49126081E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.73083078E-03, -1.95632623E-06, 8.18379343E-07, ]
- [ -1.95632623E-06, 3.70772388E-03, -1.93170379E-06, ]
- [ 8.18379343E-07, -1.93170379E-06, 1.10214866E-03, ]
pressure_GPa: -8.3759E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 1.1548E-01, O]
- [ 0.0000E+00, 0.0000E+00, -1.1548E-01, O]
cartesian_forces: # hartree/bohr
- [ 3.70699635E-04, -6.21641897E-04, 5.94297264E-01, ]
- [ -3.70699635E-04, 6.21641897E-04, -5.94297264E-01, ]
force_length_stats: {min: 5.94297705E-01, max: 5.94297705E-01, mean: 5.94297705E-01, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 4.137096 3.061960 7.199056 1.075136
2 2.00000 4.137166 3.062198 7.199364 1.074968
---------------------------------------------------------------------
Sum: 8.274262 6.124158 14.398420 2.150104
Total magnetization (from the atomic spheres): 2.150104
Total magnetization (exact up - dn): 2.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 75.580E-07; max= 41.737E-06
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.115483263744
0.000000000000 0.000000000000 -0.115483263744
rms dE/dt= 3.0881E+00; max dE/dt= 5.3489E+00; dE/dt below (all hartree)
1 -0.001868776615 0.004472054751 -5.348491302827
2 0.003321018269 -0.004230931801 5.348859454777
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.55000000032433
2 0.00000000000000 0.00000000000000 -0.55000000032433
cartesian forces (hartree/bohr) at end:
1 0.00037069963455 -0.00062164189660 0.59429726431136
2 -0.00037069963455 0.00062164189660 -0.59429726431136
frms,max,avg= 3.4311794E-01 5.9429726E-01 -1.037E-04 -1.722E-05 -2.045E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 0.01906214003306 -0.03196610889000 30.55999148038486
2 -0.01906214003306 0.03196610889000 -30.55999148038486
frms,max,avg= 1.7643832E+01 3.0559991E+01 -5.334E-03 -8.856E-04 -1.052E-03 e/A
length scales= 7.000000000000 7.000000000000 9.000000000000 bohr
= 3.704240460130 3.704240460130 4.762594877310 angstroms
prteigrs : about to open file t53o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.04491 Average Vxc (hartree)= -0.19388
Magnetization (Bohr magneton)= 2.00000000E+00
Total spin up = 7.00000000E+00 Total spin down = 5.00000000E+00
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.25431 -0.66867 -0.40736 -0.40698 -0.39656 -0.05308 -0.05266 0.05535
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00785 0.99215 0.00000
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.20839 -0.60591 -0.35403 -0.34721 -0.34707 0.01821 0.01843 0.06577
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.00361413568977E+01
hartree : 1.82567425923517E+01
xc : -8.11021321219856E+00
Ewald energy : -8.65257593854893E+00
psp_core : 8.58515587544275E-02
local_psp : -5.83567539735217E+01
non_local_psp : 4.64078860349732E+00
internal : -3.21000190127680E+01
'-kT*entropy' : 1.24788032569285E-03
total_energy : -3.20987711324424E+01
total_energy_eV : -8.73451982719176E+02
band_energy : -6.10221341683498E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.73083078E-03 sigma(3 2)= -1.93170379E-06
sigma(2 2)= 3.70772388E-03 sigma(3 1)= 8.18379343E-07
sigma(3 3)= 1.10214866E-03 sigma(2 1)= -1.95632623E-06
-Cartesian components of stress tensor (GPa) [Pressure= -8.3759E+01 GPa]
- sigma(1 1)= 1.09764813E+02 sigma(3 2)= -5.68326781E-02
- sigma(2 2)= 1.09084984E+02 sigma(3 1)= 2.40775475E-02
- sigma(3 3)= 3.24263276E+01 sigma(2 1)= -5.75570951E-02
================================================================================
== 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: 8, nsppol: 2, nspinor: 1, nspden: 2, mpw: 562, }
cutoff_energies: {ecut: 14.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 4.4100000E+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= 24 24 32
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03556
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1123.000 1123.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 5, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -31.716315056741 -3.17E+01 1.17E-02 6.16E+02 1.823
ETOT 2 -32.094282333265 -3.78E-01 3.64E-04 1.75E+01 2.000
ETOT 3 -32.097518742874 -3.24E-03 1.15E-04 6.49E+00 2.000
ETOT 4 -32.098544244033 -1.03E-03 6.59E-05 1.54E+00 2.000
ETOT 5 -32.098771134530 -2.27E-04 4.17E-05 6.06E-02 2.000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.73083078E-03 sigma(3 2)= -1.93170381E-06
sigma(2 2)= 3.70772388E-03 sigma(3 1)= 8.18379333E-07
sigma(3 3)= 1.10214865E-03 sigma(2 1)= -1.95632620E-06
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum energy difference= 2.269E-04 exceeds toldfe= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 7.00000, 7.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.4100000E+02
convergence: {deltae: -2.269E-04, res2: 6.062E-02, residm: 4.174E-05, diffor: null, }
etotal : -3.20987711E+01
entropy : 0.00000000E+00
fermie : -4.49126078E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.73083078E-03, -1.95632620E-06, 8.18379333E-07, ]
- [ -1.95632620E-06, 3.70772388E-03, -1.93170381E-06, ]
- [ 8.18379333E-07, -1.93170381E-06, 1.10214865E-03, ]
pressure_GPa: -8.3759E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 1.1548E-01, O]
- [ 0.0000E+00, 0.0000E+00, -1.1548E-01, O]
cartesian_forces: # hartree/bohr
- [ 3.70699632E-04, -6.21641902E-04, 5.94297266E-01, ]
- [ -3.70699632E-04, 6.21641902E-04, -5.94297266E-01, ]
force_length_stats: {min: 5.94297707E-01, max: 5.94297707E-01, mean: 5.94297707E-01, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 4.137096 3.061960 7.199056 1.075136
2 2.00000 4.137166 3.062198 7.199364 1.074968
---------------------------------------------------------------------
Sum: 8.274262 6.124158 14.398420 2.150104
Total magnetization (from the atomic spheres): 2.150104
Total magnetization (exact up - dn): 2.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 75.580E-07; max= 41.737E-06
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.115483263740
0.000000000000 0.000000000000 -0.115483263740
rms dE/dt= 3.0881E+00; max dE/dt= 5.3489E+00; dE/dt below (all hartree)
1 -0.001868776597 0.004472054787 -5.348491315063
2 0.003321018247 -0.004230931838 5.348859467018
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.55000000000000
2 0.00000000000000 0.00000000000000 -0.55000000000000
cartesian forces (hartree/bohr) at end:
1 0.00037069963195 -0.00062164190214 0.59429726599687
2 -0.00037069963195 0.00062164190214 -0.59429726599687
frms,max,avg= 3.4311794E-01 5.9429727E-01 -1.037E-04 -1.722E-05 -2.045E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 0.01906213989968 -0.03196610917484 30.55999156705731
2 -0.01906213989968 0.03196610917484 -30.55999156705731
frms,max,avg= 1.7643832E+01 3.0559992E+01 -5.334E-03 -8.856E-04 -1.052E-03 e/A
length scales= 6.999999995975 6.999999995975 8.999999995068 bohr
= 3.704240458000 3.704240458000 4.762594874700 angstroms
prteigrs : about to open file t53o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.04491 Average Vxc (hartree)= -0.19388
Magnetization (Bohr magneton)= 2.00000000E+00
Total spin up = 7.00000000E+00 Total spin down = 5.00000000E+00
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.25431 -0.66867 -0.40736 -0.40698 -0.39656 -0.05308 -0.05266 0.05535
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00785 0.99215 0.00000
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.20839 -0.60591 -0.35403 -0.34721 -0.34707 0.01821 0.01843 0.06577
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 2.00361413678854E+01
hartree : 1.82567425910244E+01
xc : -8.11021321364500E+00
Ewald energy : -8.65257594297920E+00
psp_core : 8.58515589002081E-02
local_psp : -5.83567539773764E+01
non_local_psp : 4.64078860133497E+00
internal : -3.21000190148556E+01
'-kT*entropy' : 1.24788032569067E-03
total_energy : -3.20987711345299E+01
total_energy_eV : -8.73451982775981E+02
band_energy : -6.10221341610203E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.73083078E-03 sigma(3 2)= -1.93170381E-06
sigma(2 2)= 3.70772388E-03 sigma(3 1)= 8.18379333E-07
sigma(3 3)= 1.10214865E-03 sigma(2 1)= -1.95632620E-06
-Cartesian components of stress tensor (GPa) [Pressure= -8.3759E+01 GPa]
- sigma(1 1)= 1.09764813E+02 sigma(3 2)= -5.68326786E-02
- sigma(2 2)= 1.09084984E+02 sigma(3 1)= 2.40775472E-02
- sigma(3 3)= 3.24263273E+01 sigma(2 1)= -5.75570944E-02
================================================================================
== 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: 8, nsppol: 2, nspinor: 1, nspden: 2, mpw: 562, }
cutoff_energies: {ecut: 14.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 4.4100000E+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= 24 24 32
ecut(hartree)= 14.000 => boxcut(ratio)= 2.03556
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1123.000 1123.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 5, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 magn
ETOT 1 -31.716315056741 -3.17E+01 1.17E-02 6.16E+02 1.823
ETOT 2 -32.094282333265 -3.78E-01 3.64E-04 1.75E+01 2.000
ETOT 3 -32.097518742874 -3.24E-03 1.15E-04 6.49E+00 2.000
ETOT 4 -32.098544244033 -1.03E-03 6.59E-05 1.54E+00 2.000
ETOT 5 -32.098771134530 -2.27E-04 4.17E-05 6.06E-02 2.000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.73083078E-03 sigma(3 2)= -1.93170381E-06
sigma(2 2)= 3.70772388E-03 sigma(3 1)= 8.18379333E-07
sigma(3 3)= 1.10214865E-03 sigma(2 1)= -1.95632620E-06
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum energy difference= 2.269E-04 exceeds toldfe= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 7.00000, 7.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.4100000E+02
convergence: {deltae: -2.269E-04, res2: 6.062E-02, residm: 4.174E-05, diffor: null, }
etotal : -3.20987711E+01
entropy : 0.00000000E+00
fermie : -4.49126078E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.73083078E-03, -1.95632620E-06, 8.18379333E-07, ]
- [ -1.95632620E-06, 3.70772388E-03, -1.93170381E-06, ]
- [ 8.18379333E-07, -1.93170381E-06, 1.10214865E-03, ]
pressure_GPa: -8.3759E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 1.1548E-01, O]
- [ 0.0000E+00, 0.0000E+00, -1.1548E-01, O]
cartesian_forces: # hartree/bohr
- [ 3.70699632E-04, -6.21641902E-04, 5.94297266E-01, ]
- [ -3.70699632E-04, 6.21641902E-04, -5.94297266E-01, ]
force_length_stats: {min: 5.94297707E-01, max: 5.94297707E-01, mean: 5.94297707E-01, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 4.137096 3.061960 7.199056 1.075136
2 2.00000 4.137166 3.062198 7.199364 1.074968
---------------------------------------------------------------------
Sum: 8.274262 6.124158 14.398420 2.150104
Total magnetization (from the atomic spheres): 2.150104
Total magnetization (exact up - dn): 2.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 75.580E-07; max= 41.737E-06
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.115483263740
0.000000000000 0.000000000000 -0.115483263740
rms dE/dt= 3.0881E+00; max dE/dt= 5.3489E+00; dE/dt below (all hartree)
1 -0.001868776597 0.004472054787 -5.348491315063
2 0.003321018247 -0.004230931838 5.348859467018
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.55000000000000
2 0.00000000000000 0.00000000000000 -0.55000000000000
cartesian forces (hartree/bohr) at end:
1 0.00037069963195 -0.00062164190214 0.59429726599687
2 -0.00037069963195 0.00062164190214 -0.59429726599687
frms,max,avg= 3.4311794E-01 5.9429727E-01 -1.037E-04 -1.722E-05 -2.045E-05 h/b
cartesian forces (eV/Angstrom) at end:
1 0.01906213989968 -0.03196610917484 30.55999156705731
2 -0.01906213989968 0.03196610917484 -30.55999156705731
frms,max,avg= 1.7643832E+01 3.0559992E+01 -5.334E-03 -8.856E-04 -1.052E-03 e/A
length scales= 6.999999995975 6.999999995975 8.999999995068 bohr
= 3.704240458000 3.704240458000 4.762594874700 angstroms
prteigrs : about to open file t53o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.04491 Average Vxc (hartree)= -0.19388
Magnetization (Bohr magneton)= 2.00000000E+00
Total spin up = 7.00000000E+00 Total spin down = 5.00000000E+00
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.25431 -0.66867 -0.40736 -0.40698 -0.39656 -0.05308 -0.05266 0.05535
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00785 0.99215 0.00000
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 8, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.20839 -0.60591 -0.35403 -0.34721 -0.34707 0.01821 0.01843 0.06577
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.00361413678854E+01
hartree : 1.82567425910244E+01
xc : -8.11021321364500E+00
Ewald energy : -8.65257594297920E+00
psp_core : 8.58515589002081E-02
local_psp : -5.83567539773764E+01
non_local_psp : 4.64078860133497E+00
internal : -3.21000190148556E+01
'-kT*entropy' : 1.24788032569067E-03
total_energy : -3.20987711345299E+01
total_energy_eV : -8.73451982775981E+02
band_energy : -6.10221341610203E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.73083078E-03 sigma(3 2)= -1.93170381E-06
sigma(2 2)= 3.70772388E-03 sigma(3 1)= 8.18379333E-07
sigma(3 3)= 1.10214865E-03 sigma(2 1)= -1.95632620E-06
-Cartesian components of stress tensor (GPa) [Pressure= -8.3759E+01 GPa]
- sigma(1 1)= 1.09764813E+02 sigma(3 2)= -5.68326786E-02
- sigma(2 2)= 1.09084984E+02 sigma(3 1)= 2.40775472E-02
- sigma(3 3)= 3.24263273E+01 sigma(2 1)= -5.75570944E-02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 7.0000000000E+00 7.0000000000E+00 9.0000000000E+00 Bohr
acell2 6.9999999960E+00 6.9999999960E+00 8.9999999951E+00 Bohr
acell3 6.9999999960E+00 6.9999999960E+00 8.9999999951E+00 Bohr
amu 1.59994000E+01
diemac 1.00000000E+00
diemix 3.33333333E-01
ecut 1.40000000E+01 Hartree
etotal1 -3.2098771132E+01
etotal2 -3.2098771135E+01
etotal3 -3.2098771135E+01
fcart1 3.7069963455E-04 -6.2164189660E-04 5.9429726431E-01
-3.7069963455E-04 6.2164189660E-04 -5.9429726431E-01
fcart2 3.7069963195E-04 -6.2164190214E-04 5.9429726600E-01
-3.7069963195E-04 6.2164190214E-04 -5.9429726600E-01
fcart3 3.7069963195E-04 -6.2164190214E-04 5.9429726600E-01
-3.7069963195E-04 6.2164190214E-04 -5.9429726600E-01
- fftalg 512
istwfk 2
ixc 7
jdtset 1 2 3
kptopt 0
P mkmem 1
natom 2
nband 8
ndtset 3
ngfft 24 24 32
nkpt 1
nspden 2
nsppol 2
nstep 5
nsym 1
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.007849
0.992151 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
0.000000 0.000000
occopt 4
spgroup 1
spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
strten1 3.7308307783E-03 3.7077238786E-03 1.1021486574E-03
-1.9317037899E-06 8.1837934253E-07 -1.9563262285E-06
strten2 3.7308307797E-03 3.7077238801E-03 1.1021486487E-03
-1.9317038064E-06 8.1837933314E-07 -1.9563262042E-06
strten3 3.7308307797E-03 3.7077238801E-03 1.1021486487E-03
-1.9317038064E-06 8.1837933314E-07 -1.9563262042E-06
toldfe1 1.00000000E-07 Hartree
toldfe2 9.99999983E-08 Hartree
toldfe3 1.00000000E-07 Hartree
typat 1 1
xangst1 0.0000000000E+00 0.0000000000E+00 5.5000000032E-01
0.0000000000E+00 0.0000000000E+00 -5.5000000032E-01
xangst2 0.0000000000E+00 0.0000000000E+00 5.5000000000E-01
0.0000000000E+00 0.0000000000E+00 -5.5000000000E-01
xangst3 0.0000000000E+00 0.0000000000E+00 5.5000000000E-01
0.0000000000E+00 0.0000000000E+00 -5.5000000000E-01
xcart1 0.0000000000E+00 0.0000000000E+00 1.0393493737E+00
0.0000000000E+00 0.0000000000E+00 -1.0393493737E+00
xcart2 0.0000000000E+00 0.0000000000E+00 1.0393493731E+00
0.0000000000E+00 0.0000000000E+00 -1.0393493731E+00
xcart3 0.0000000000E+00 0.0000000000E+00 1.0393493731E+00
0.0000000000E+00 0.0000000000E+00 -1.0393493731E+00
xred1 0.0000000000E+00 0.0000000000E+00 1.1548326374E-01
0.0000000000E+00 0.0000000000E+00 -1.1548326374E-01
xred2 0.0000000000E+00 0.0000000000E+00 1.1548326374E-01
0.0000000000E+00 0.0000000000E+00 -1.1548326374E-01
xred3 0.0000000000E+00 0.0000000000E+00 1.1548326374E-01
0.0000000000E+00 0.0000000000E+00 -1.1548326374E-01
znucl 8.00000
================================================================================
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= 1.3 wall= 1.3
================================================================================
Calculation completed.
.Delivered 7 WARNINGs and 10 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.3 wall= 1.3
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