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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 19h08 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t09/t09.abi
- output file -> t09.abo
- root for input files -> t09i
- root for output files -> t09o
DATASET 1 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 20 mpssoang = 4 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 2
mpw = 456 nfft = 8000 nkpt = 2
================================================================================
P This job should need less than 4.001 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.141 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 3
lnmax = 3 mgfft = 20 mpssoang = 4 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 3
mpw = 456 nfft = 8000 nkpt = 3
================================================================================
P This job should need less than 3.101 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.211 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 3 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = -3 lmnmax = 3 lnmax = 3
mgfft = 20 mpssoang = 4 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 2501 ntypat = 1 occopt = 7
xclevel = 1
- mband = 10 mffmem = 1 mkmem = 2
- mkqmem = 2 mk1mem = 2 mpw = 456
nfft = 8000 nkpt = 2
================================================================================
P This job should need less than 3.506 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.141 Mbytes ; DEN or POT disk file : 0.063 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 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.73040000E+02
dielng 8.00000000E-01 Bohr
ecut 4.50000000E+00 Hartree
enunit 2
- fftalg 512
getddk1 0
getddk2 0
getddk3 3
getden1 0
getden2 1
getden3 0
getwfk1 0
getwfk2 0
getwfk3 1
iscf1 7
iscf2 -2
iscf3 -3
jdtset 1 2 3
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
2.51000000E-01 2.51000000E-01 2.51000000E-01
2.53000000E-01 2.53000000E-01 2.53000000E-01
kpt3 2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
kptopt 0
P mkmem1 2
P mkmem2 3
P mkmem3 2
P mkqmem1 2
P mkqmem2 3
P mkqmem3 2
P mk1mem1 2
P mk1mem2 3
P mk1mem3 2
natom 1
nband1 10
nband2 10
nband3 10
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
ndtset 3
ngfft 20 20 20
nkpt1 2
nkpt2 3
nkpt3 2
nstep1 30
nstep2 15
nstep3 1
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
occopt 7
optdriver1 0
optdriver2 0
optdriver3 1
prtpot1 0
prtpot2 0
prtpot3 1
rfdir1 1 1 1
rfdir2 1 1 1
rfdir3 1 0 0
rfelfd1 0
rfelfd2 0
rfelfd3 2
spgroup 221
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
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
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
tolwfr1 1.00000000E-21
tolwfr2 1.00000000E-14
tolwfr3 1.00000000E-14
typat 1
wtk1 0.25000 0.75000
wtk2 1.00000 1.00000 1.00000
wtk3 0.25000 0.75000
znucl 70.00000
================================================================================
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: 1, nkpt: 2, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 456, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+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: 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 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 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= 20 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--- 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/70yb.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/70yb.pspnc
- Troullier-Martins psp for element Yb Thu Oct 27 17:54:17 EDT 1994
- 70.00000 16.00000 940714 znucl, zion, pspdat
1 1 3 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.210 9.345 0 2.6885220 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.101 4.120 1 3.4092570 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 6.918 9.690 1 2.4942562 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
3 23.188 28.855 1 2.7912571 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
3.64900785408910 0.04847921662178 2.05554491768585 rchrg,fchrg,qchrg
pspatm : epsatm= 122.42821809
--- l ekb(1:nproj) -->
1 0.714860
2 -2.528312
3 -10.177023
pspatm: atomic psp has been read and splines computed
1.95885149E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 456.000 456.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-21, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -66.908334652692 -6.691E+01 3.434E-02 1.646E+02
ETOT 2 -67.479200729471 -5.709E-01 4.295E-06 2.145E-01
ETOT 3 -67.479440282467 -2.396E-04 4.805E-06 9.197E-02
ETOT 4 -67.479448286006 -8.004E-06 3.518E-07 4.831E-02
ETOT 5 -67.479452063314 -3.777E-06 2.996E-09 1.019E-02
ETOT 6 -67.479453934650 -1.871E-06 6.826E-09 1.438E-03
ETOT 7 -67.479454712091 -7.774E-07 5.506E-09 2.873E-05
ETOT 8 -67.479454730155 -1.806E-08 2.066E-10 2.017E-06
ETOT 9 -67.479454731007 -8.527E-10 5.800E-12 1.080E-07
ETOT 10 -67.479454731022 -1.472E-11 3.758E-14 1.379E-09
ETOT 11 -67.479454731023 -9.948E-13 1.434E-15 3.244E-11
ETOT 12 -67.479454731023 4.405E-13 1.462E-17 2.501E-12
ETOT 13 -67.479454731022 2.842E-13 9.009E-18 1.588E-13
ETOT 14 -67.479454731022 9.948E-14 2.625E-19 3.950E-14
ETOT 15 -67.479454731023 -3.126E-13 9.108E-21 2.540E-14
ETOT 16 -67.479454731022 5.969E-13 4.118E-21 2.714E-15
ETOT 17 -67.479454731021 1.080E-12 4.274E-21 1.272E-16
ETOT 18 -67.479454731020 5.826E-13 7.107E-22 3.783E-18
At SCF step 18 max residual= 7.11E-22 < tolwfr= 1.00E-21 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.45220802E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.45220802E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.45220802E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: 5.826E-13, res2: 3.783E-18, residm: 7.107E-22, diffor: null, }
etotal : -6.74794547E+01
entropy : 0.00000000E+00
fermie : -1.78389988E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.45220802E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.45220802E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.45220802E-03, ]
pressure_GPa: -1.8983E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Yb]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 9.43718033
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.789E-23; max= 71.066E-23
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t09o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.17839 Average Vxc (hartree)= -0.18066
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-1.16300 -0.60108 -0.59030 -0.59030 -0.58226 -0.58226 -0.18358 -0.17804
-0.17804 -0.11150
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.53731 0.96044
0.96044 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = -4.85424 Average Vxc (eV)= -4.91595
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-31.64686 -16.35621 -16.06277 -16.06277 -15.84409 -15.84409 -4.99555 -4.84470
-4.84470 -3.03400
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.06955560407967E+01
hartree : 2.56397814026744E+01
xc : -8.47758827246964E+00
Ewald energy : -3.63174077373524E+01
psp_core : 1.95885148947535E+00
local_psp : -5.60138521807805E+01
non_local_psp : -1.49518017645045E+01
internal : -6.74664610221606E+01
'-kT*entropy' : -1.29937088597257E-02
total_energy : -6.74794547310203E+01
total_energy_eV : -1.83620934534929E+03
band_energy : -8.94037132971055E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.45220802E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.45220802E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.45220802E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.8983E+02 GPa]
- sigma(1 1)= 1.89830482E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.89830482E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.89830482E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 3, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 456, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
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 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 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= 20 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t09o_DS2_EIG
Non-SCF case, kpt 1 ( 0.25000 0.25000 0.25000), residuals and eigenvalues=
3.19E-15 2.61E-15 4.41E-15 4.97E-15 1.85E-15 5.73E-15 6.20E-15 3.83E-15
6.67E-15 6.52E-15
-1.1630E+00 -6.0108E-01 -5.9030E-01 -5.9030E-01 -5.8226E-01 -5.8226E-01
-1.8358E-01 -1.7804E-01 -1.7804E-01 -1.1150E-01
Non-SCF case, kpt 2 ( 0.25100 0.25100 0.25100), residuals and eigenvalues=
3.11E-15 2.57E-15 4.35E-15 4.94E-15 2.02E-15 5.69E-15 2.85E-15 1.49E-15
9.97E-16 2.79E-16
-1.1630E+00 -6.0108E-01 -5.9028E-01 -5.9028E-01 -5.8226E-01 -5.8226E-01
-1.8359E-01 -1.7808E-01 -1.7808E-01 -1.1126E-01
Non-SCF case, kpt 3 ( 0.25300 0.25300 0.25300), residuals and eigenvalues=
3.00E-15 2.45E-15 4.11E-15 4.81E-15 2.37E-15 5.51E-15 3.89E-15 1.55E-15
1.08E-15 5.75E-16
-1.1630E+00 -6.0108E-01 -5.9024E-01 -5.9024E-01 -5.8225E-01 -5.8225E-01
-1.8362E-01 -1.7817E-01 -1.7817E-01 -1.1078E-01
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 6.203E-15, diffor: 0.000E+00, }
etotal : -6.74794547E+01
entropy : 0.00000000E+00
fermie : -1.78389988E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Yb]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 9.43718033
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.461E-16; max= 62.034E-16
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t09o_DS2_EIG
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-1.16300 -0.60108 -0.59030 -0.59030 -0.58226 -0.58226 -0.18358 -0.17804
-0.17804 -0.11150
kpt# 2, nband= 10, wtk= 1.00000, kpt= 0.2510 0.2510 0.2510 (reduced coord)
-1.16300 -0.60108 -0.59028 -0.59028 -0.58226 -0.58226 -0.18359 -0.17808
-0.17808 -0.11126
kpt# 3, nband= 10, wtk= 1.00000, kpt= 0.2530 0.2530 0.2530 (reduced coord)
-1.16299 -0.60108 -0.59024 -0.59024 -0.58225 -0.58225 -0.18362 -0.17817
-0.17817 -0.11078
Eigenvalues ( eV ) for nkpt= 3 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-31.64686 -16.35621 -16.06277 -16.06277 -15.84409 -15.84409 -4.99555 -4.84470
-4.84470 -3.03400
kpt# 2, nband= 10, wtk= 1.00000, kpt= 0.2510 0.2510 0.2510 (reduced coord)
-31.64680 -16.35623 -16.06229 -16.06229 -15.84404 -15.84404 -4.99585 -4.84585
-4.84585 -3.02753
kpt# 3, nband= 10, wtk= 1.00000, kpt= 0.2530 0.2530 0.2530 (reduced coord)
-31.64668 -16.35622 -16.06132 -16.06132 -15.84391 -15.84391 -4.99643 -4.84815
-4.84815 -3.01459
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 2, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 456, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getddk/=0, take file _1WF from output of DATASET 3.
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 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 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= 20 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 1.600000E+01 and 1.600000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: -3, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -10.531815570434 -1.053E+01 1.533E-03 0.000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 1.533E-03 exceeds tolwfr= 1.000E-14
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 70.106E-05; max= 15.327E-04
dfpt_looppert : ek2= 1.2633093633E+01
f-sum rule ratio= 8.1910716042E-01
prteigrs : about to open file t09t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 2 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
0.00065 -0.00022 0.00577 0.00577 0.00051 0.00051 -0.00372 -0.01416
-0.01416 0.07925
prteigrs : prtvol=0 or 1, do not print more k-points.
Expectation of eigenvalue derivatives ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
0.01773 -0.00608 0.15707 0.15707 0.01382 0.01382 -0.10135 -0.38527
-0.38527 2.15648
prteigrs : prtvol=0 or 1, do not print more k-points.
Eight components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.04044582E+01 eigvalue= 3.59677473E+00 local= -3.64398534E+00
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -1.03478575E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 1.39785929E+00 enl0= -1.22329131E+00 enl1= -1.07157737E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.05318156E+01
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1053181557E+02 Ha. Also 2DEtotal= -0.286585276230E+03 eV
( non-var. 2DEtotal : -1.0531815570E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
respfn : d/dk was computed, but no 2DTE, so no DDB output.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.73040000E+02
dielng 8.00000000E-01 Bohr
ecut 4.50000000E+00 Hartree
enunit 2
etotal1 -6.7479454731E+01
etotal3 -1.0531815570E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getddk1 0
getddk2 0
getddk3 3
getden1 0
getden2 1
getden3 0
getwfk1 0
getwfk2 0
getwfk3 1
iscf1 7
iscf2 -2
iscf3 -3
jdtset 1 2 3
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
2.51000000E-01 2.51000000E-01 2.51000000E-01
2.53000000E-01 2.53000000E-01 2.53000000E-01
kpt3 2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
kptopt 0
P mkmem1 2
P mkmem2 3
P mkmem3 2
P mkqmem1 2
P mkqmem2 3
P mkqmem3 2
P mk1mem1 2
P mk1mem2 3
P mk1mem3 2
natom 1
nband1 10
nband2 10
nband3 10
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
ndtset 3
ngfft 20 20 20
nkpt1 2
nkpt2 3
nkpt3 2
nstep1 30
nstep2 15
nstep3 1
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.537310 0.960443 0.960443 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.694006 1.694006 0.792589 0.000000
occopt 7
optdriver1 0
optdriver2 0
optdriver3 1
prtpot1 0
prtpot2 0
prtpot3 1
rfdir1 1 1 1
rfdir2 1 1 1
rfdir3 1 0 0
rfelfd1 0
rfelfd2 0
rfelfd3 2
spgroup 221
strten1 6.4522080165E-03 6.4522080165E-03 6.4522080165E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
tolwfr1 1.00000000E-21
tolwfr2 1.00000000E-14
tolwfr3 1.00000000E-14
typat 1
wtk1 0.25000 0.75000
wtk2 1.00000 1.00000 1.00000
wtk3 0.25000 0.75000
znucl 70.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
-
- [3] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
- interatomic force constants from density-functional perturbation theory,
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 1.1 wall= 1.1
================================================================================
Calculation completed.
.Delivered 3 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.1 wall= 1.1
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