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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/v2_t97/t97.abi
- output file -> t97.abo
- root for input files -> t97i
- root for output files -> t97o
DATASET 1 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 32 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 3
mpw = 171 nfft = 3456 nkpt = 3
================================================================================
P This job should need less than 2.427 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.096 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 2 : space group Pm m a (# 51); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
occopt = 7 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 4
mpw = 171 nfft = 3456 nkpt = 4
================================================================================
P This job should need less than 2.462 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.127 Mbytes ; DEN or POT disk file : 0.028 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 9.8000000000E+00 4.9000000000E+00 4.9000000000E+00 Bohr
amu 6.94100000E+00
chkprim 0
dilatmx 1.10000000E+00
ecut 5.00000000E+00 Hartree
ecutsm 1.00000000E+00 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
jdtset 1 2
kpt1 2.50000000E-01 1.25000000E-01 1.25000000E-01
2.50000000E-01 3.75000000E-01 1.25000000E-01
2.50000000E-01 3.75000000E-01 3.75000000E-01
kpt2 2.50000000E-01 1.25000000E-01 1.25000000E-01
2.50000000E-01 3.75000000E-01 1.25000000E-01
2.50000000E-01 1.25000000E-01 3.75000000E-01
2.50000000E-01 3.75000000E-01 3.75000000E-01
kptrlatt 2 0 0 0 4 0 0 0 4
kptrlen 1.96000000E+01
P mkmem1 3
P mkmem2 4
natom 2
nband1 12
nband2 12
ndtset 2
ngfft 24 12 12
nkpt1 3
nkpt2 4
nstep 20
nsym1 32
nsym2 8
ntypat 1
occ1 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 0
spgroup2 51
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1
symafm2 1 1 1 1 1 1 1 1
symrel1 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
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
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 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
symrel2 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
tnons1 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tolvrs 1.00000000E-16
tsmear 4.00000000E-02 Hartree
typat 1 1
wtk1 0.25000 0.50000 0.25000
wtk2 0.25000 0.25000 0.25000 0.25000
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5929683221E+00 0.0000000000E+00 0.0000000000E+00
xangst2 0.0000000000E+00 0.0000000000E+00 2.5929683221E-03
2.5929683221E+00 0.0000000000E+00 -2.5929683221E-03
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.9000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 4.9000000000E-03
4.9000000000E+00 0.0000000000E+00 -4.9000000000E-03
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xred2 0.0000000000E+00 0.0000000000E+00 1.0000000000E-03
5.0000000000E-01 0.0000000000E+00 -1.0000000000E-03
znucl 3.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 3, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-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)= 9.8000000 0.0000000 0.0000000 G(1)= 0.1020408 0.0000000 0.0000000
R(2)= 0.0000000 4.9000000 0.0000000 G(2)= 0.0000000 0.2040816 0.0000000
R(3)= 0.0000000 0.0000000 4.9000000 G(3)= 0.0000000 0.0000000 0.2040816
Unit cell volume ucvol= 2.3529800E+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 12 12
ecut(hartree)= 6.050 => boxcut(ratio)= 2.21178
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.399120 Hartrees makes boxcut=2
--- 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/3li.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/3li.pspnc
- Troullier-Martins psp for element Li Thu Oct 27 17:29:06 EDT 1994
- 3.00000 1.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 2.534 6.726 1 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 3.283 5.836 0 2.4315963 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.44451305764117 0.01373030920382 0.17502673260160 rchrg,fchrg,qchrg
pspatm : epsatm= -1.77437869
--- l ekb(1:nproj) -->
0 1.242797
pspatm: atomic psp has been read and splines computed
-7.09751475E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.732
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.58669955322578 -5.867E-01 2.033E-03 1.131E-02
ETOT 2 -0.58677955855722 -8.001E-05 1.213E-05 8.746E-04
ETOT 3 -0.58678011756606 -5.590E-07 3.011E-06 7.209E-06
ETOT 4 -0.58678012099867 -3.433E-09 4.971E-08 1.085E-07
ETOT 5 -0.58678012105713 -5.847E-11 1.835E-08 3.139E-09
ETOT 6 -0.58678012105832 -1.182E-12 2.560E-10 6.129E-12
ETOT 7 -0.58678012105832 -9.992E-16 1.248E-10 5.834E-15
ETOT 8 -0.58678012105832 2.220E-16 1.699E-12 2.200E-17
At SCF step 8 vres2 = 2.20E-17 < tolvrs= 1.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.24020060E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.24020061E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -6.24020061E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.8000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 4.9000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 4.9000000, ]
lattice_lengths: [ 9.80000, 4.90000, 4.90000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.3529800E+02
convergence: {deltae: 2.220E-16, res2: 2.200E-17, residm: 1.699E-12, diffor: null, }
etotal : -5.86780121E-01
entropy : 0.00000000E+00
fermie : 4.83393164E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.24020060E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -6.24020061E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -6.24020061E-05, ]
pressure_GPa: 1.8359E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Li]
- [ 5.0000E-01, 0.0000E+00, 0.0000E+00, Li]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.21585443
2 2.00000 0.21585443
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 89.466E-15; max= 16.987E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 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
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.59296832209100 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.800000000000 4.900000000000 4.900000000000 bohr
= 5.185936644182 2.592968322091 2.592968322091 angstroms
prteigrs : about to open file t97o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.04834 Average Vxc (hartree)= -0.25552
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 12, wtk= 0.25000, kpt= 0.2500 0.1250 0.1250 (reduced coord)
-0.06119 0.00772 0.19869 0.40900 0.40900 0.49640 0.53747 0.59614
0.72257 0.75052 0.82400 0.82400
occupation numbers for kpt# 1
1.99989 1.84900 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
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 : 3.15233483605754E-01
hartree : 1.22888406157381E-03
xc : -4.63216788424206E-01
Ewald energy : -5.79040301934816E-01
psp_core : -3.01639400002893E-02
local_psp : 7.76079479918787E-02
non_local_psp : 1.03647332898228E-01
internal : -5.74703381801877E-01
'-kT*entropy' : -1.20767392564404E-02
total_energy : -5.86780121058317E-01
total_energy_eV : -1.59670991155351E+01
band_energy : -9.80532995882655E-03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.24020060E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.24020061E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -6.24020061E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.8359E+00 GPa]
- sigma(1 1)= -1.83593009E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.83593009E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.83593009E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 4, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK 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)= 9.8000000 0.0000000 0.0000000 G(1)= 0.1020408 0.0000000 0.0000000
R(2)= 0.0000000 4.9000000 0.0000000 G(2)= 0.0000000 0.2040816 0.0000000
R(3)= 0.0000000 0.0000000 4.9000000 G(3)= 0.0000000 0.0000000 0.2040816
Unit cell volume ucvol= 2.3529800E+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 12 12
ecut(hartree)= 6.050 => boxcut(ratio)= 2.21178
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 7.399120 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t97o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.732
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.58677915900970 -5.868E-01 9.273E-02 3.476E-03
ETOT 2 -0.58678018153145 -1.023E-06 1.571E-07 1.234E-04
ETOT 3 -0.58678024165878 -6.013E-08 1.697E-08 1.570E-06
ETOT 4 -0.58678024276316 -1.104E-09 4.830E-10 1.190E-08
ETOT 5 -0.58678024277639 -1.323E-11 1.093E-10 2.335E-10
ETOT 6 -0.58678024277664 -2.521E-13 5.200E-12 8.271E-14
ETOT 7 -0.58678024277664 2.887E-15 1.626E-12 3.858E-16
ETOT 8 -0.58678024277664 -1.443E-15 9.517E-14 1.258E-17
At SCF step 8 vres2 = 1.26E-17 < tolvrs= 1.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.23991841E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.24014168E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -6.24067373E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.8000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 4.9000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 4.9000000, ]
lattice_lengths: [ 9.80000, 4.90000, 4.90000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.3529800E+02
convergence: {deltae: -1.443E-15, res2: 1.258E-17, residm: 9.517E-14, diffor: null, }
etotal : -5.86780243E-01
entropy : 0.00000000E+00
fermie : 4.83392404E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.23991841E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -6.24014168E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -6.24067373E-05, ]
pressure_GPa: 1.8359E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 1.0000E-03, Li]
- [ 5.0000E-01, 0.0000E+00, -1.0000E-03, Li]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 2.48400852E-05, ]
- [ -0.00000000E+00, -0.00000000E+00, -2.48400852E-05, ]
force_length_stats: {min: 2.48400852E-05, max: 2.48400852E-05, mean: 2.48400852E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.22288777
2 2.00000 0.22288777
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.110E-16; max= 95.171E-15
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.001000000000
0.500000000000 0.000000000000 -0.001000000000
rms dE/dt= 7.0273E-05; max dE/dt= 1.2172E-04; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -0.000121716417
2 0.000000000000 0.000000000000 0.000121716417
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00259296832209
2 2.59296832209100 0.00000000000000 -0.00259296832209
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00002484008519
2 -0.00000000000000 -0.00000000000000 -0.00002484008519
frms,max,avg= 1.4341430E-05 2.4840085E-05 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.00127732843036
2 -0.00000000000000 -0.00000000000000 -0.00127732843036
frms,max,avg= 7.3746591E-04 1.2773284E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.800000000000 4.900000000000 4.900000000000 bohr
= 5.185936644182 2.592968322091 2.592968322091 angstroms
prteigrs : about to open file t97o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.04834 Average Vxc (hartree)= -0.25552
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 12, wtk= 0.25000, kpt= 0.2500 0.1250 0.1250 (reduced coord)
-0.06119 0.00772 0.19869 0.40900 0.40900 0.49640 0.53747 0.59614
0.72257 0.75052 0.82400 0.82401
occupation numbers for kpt# 1
1.99989 1.84900 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.15233492685803E-01
hartree : 1.22888447772502E-03
xc : -4.63216786749072E-01
Ewald energy : -5.79040435592483E-01
psp_core : -3.01639400002893E-02
local_psp : 7.76079685305316E-02
non_local_psp : 1.03647377468698E-01
internal : -5.74703439179087E-01
'-kT*entropy' : -1.20768035975559E-02
total_energy : -5.86780242776643E-01
total_energy_eV : -1.59671024276592E+01
band_energy : -9.80525610806336E-03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.23991841E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.24014168E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -6.24067373E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.8359E+00 GPa]
- sigma(1 1)= -1.83584707E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.83591276E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.83606929E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 9.8000000000E+00 4.9000000000E+00 4.9000000000E+00 Bohr
amu 6.94100000E+00
chkprim 0
dilatmx 1.10000000E+00
ecut 5.00000000E+00 Hartree
ecutsm 1.00000000E+00 Hartree
etotal1 -5.8678012106E-01
etotal2 -5.8678024278E-01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 2.4840085190E-05
-0.0000000000E+00 -0.0000000000E+00 -2.4840085190E-05
- fftalg 512
getwfk1 0
getwfk2 1
jdtset 1 2
kpt1 2.50000000E-01 1.25000000E-01 1.25000000E-01
2.50000000E-01 3.75000000E-01 1.25000000E-01
2.50000000E-01 3.75000000E-01 3.75000000E-01
kpt2 2.50000000E-01 1.25000000E-01 1.25000000E-01
2.50000000E-01 3.75000000E-01 1.25000000E-01
2.50000000E-01 1.25000000E-01 3.75000000E-01
2.50000000E-01 3.75000000E-01 3.75000000E-01
kptrlatt 2 0 0 0 4 0 0 0 4
kptrlen 1.96000000E+01
P mkmem1 3
P mkmem2 4
natom 2
nband1 12
nband2 12
ndtset 2
ngfft 24 12 12
nkpt1 3
nkpt2 4
nstep 20
nsym1 32
nsym2 8
ntypat 1
occ1 1.999892 1.849002 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.849002 0.151031 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.151031 0.000010 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occ2 1.999892 1.849001 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.849001 0.151030 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.849000 0.151036 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.151030 0.000010 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 0
spgroup2 51
strten1 -6.2402006002E-05 -6.2402006056E-05 -6.2402006056E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -6.2399184078E-05 -6.2401416849E-05 -6.2406737343E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1
symafm2 1 1 1 1 1 1 1 1
symrel1 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
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
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 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
symrel2 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
tnons1 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000
0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tolvrs 1.00000000E-16
tsmear 4.00000000E-02 Hartree
typat 1 1
wtk1 0.25000 0.50000 0.25000
wtk2 0.25000 0.25000 0.25000 0.25000
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5929683221E+00 0.0000000000E+00 0.0000000000E+00
xangst2 0.0000000000E+00 0.0000000000E+00 2.5929683221E-03
2.5929683221E+00 0.0000000000E+00 -2.5929683221E-03
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.9000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 4.9000000000E-03
4.9000000000E+00 0.0000000000E+00 -4.9000000000E-03
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xred2 0.0000000000E+00 0.0000000000E+00 1.0000000000E-03
5.0000000000E-01 0.0000000000E+00 -1.0000000000E-03
znucl 3.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 0.9 wall= 1.0
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 15 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.9 wall= 1.0
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