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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/v4_t46/t46.abi
- output file -> t46.abo
- root for input files -> t46i
- root for output files -> t46o
DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 60 mpssoang = 3 mqgrid = 3001
natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 15 mffmem = 1 mkmem = 6
mpw = 532 nfft = 8640 nkpt = 6
For the susceptibility and dielectric matrices, or tddft :
mgfft = 40 nbnd_in_blk= 6 nfft = 2560 npw = 121
================================================================================
P This job should need less than 5.257 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.733 Mbytes ; DEN or POT disk file : 0.068 Mbytes.
================================================================================
DATASET 2 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 60 mpssoang = 3 mqgrid = 3001
natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 15 mffmem = 1 mkmem = 6
mpw = 532 nfft = 8640 nkpt = 6
For the susceptibility and dielectric matrices, or tddft :
mgfft = 40 nbnd_in_blk= 6 nfft = 2560 npw = 121
================================================================================
P This job should need less than 5.257 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.733 Mbytes ; DEN or POT disk file : 0.068 Mbytes.
================================================================================
DATASET 3 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 60 mpssoang = 3 mqgrid = 3001
natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 15 mffmem = 1 mkmem = 6
mpw = 532 nfft = 8640 nkpt = 6
For the susceptibility and dielectric matrices, or tddft :
mgfft = 40 nbnd_in_blk= 6 nfft = 2560 npw = 121
================================================================================
P This job should need less than 5.257 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.733 Mbytes ; DEN or POT disk file : 0.068 Mbytes.
================================================================================
DATASET 4 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 60 mpssoang = 3 mqgrid = 3001
natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 15 mffmem = 1 mkmem = 6
mpw = 532 nfft = 8640 nkpt = 6
For the susceptibility and dielectric matrices, or tddft :
mgfft = 40 nbnd_in_blk= 6 nfft = 2560 npw = 121
================================================================================
P This job should need less than 5.257 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.733 Mbytes ; DEN or POT disk file : 0.068 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 7.5055909000E+00 7.5055909000E+00 7.5055909000E+00 Bohr
amu 2.69815390E+01
chksymtnons 0
ecut 6.00000000E+00 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
iprcel 45
jdtset 1 2 3 4
kpt -1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
kptrlatt 4 4 0 -4 4 0 0 0 1
kptrlen 3.00223636E+01
P mkmem 6
natom 5
nband 15
ndtset 4
ngfft 12 12 60
nkpt 6
nstep1 15
nstep2 1
nstep3 1
nstep4 1
nsym 16
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
occopt 7
prtden 0
prtstm1 0
prtstm2 1
prtstm3 1
prtstm4 -6
rprim 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.5000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 0.00000000E+00
spgroup 123
stmbias1 0.00000000E+00
stmbias2 -7.34986508E-02
stmbias3 7.34986508E-02
stmbias4 7.34986508E-02
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
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
tolwfr1 1.00000000E-12
tolwfr2 1.00000000E-06
tolwfr3 1.00000000E-06
tolwfr4 1.00000000E-06
tsmear 2.00000000E-02 Hartree
typat 1 1 1 1 1
wtk 0.12500 0.12500 0.25000 0.12500 0.25000 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 -1.0148753185E-01
0.0000000000E+00 1.9858938206E+00 1.9265387067E+00
0.0000000000E+00 0.0000000000E+00 3.9717876413E+00
0.0000000000E+00 1.9858938206E+00 6.0170365758E+00
0.0000000000E+00 0.0000000000E+00 8.0450628144E+00
xcart 0.0000000000E+00 0.0000000000E+00 -1.9178364109E-01
0.0000000000E+00 3.7527954500E+00 3.6406305400E+00
0.0000000000E+00 0.0000000000E+00 7.5055909000E+00
0.0000000000E+00 3.7527954500E+00 1.1370551260E+01
0.0000000000E+00 0.0000000000E+00 1.5202965441E+01
xred 0.0000000000E+00 0.0000000000E+00 -7.3006012126E-03
-5.0000000000E-01 5.0000000000E-01 1.3858737682E-01
0.0000000000E+00 0.0000000000E+00 2.8571428571E-01
-5.0000000000E-01 5.0000000000E-01 4.3284119461E-01
0.0000000000E+00 0.0000000000E+00 5.7872917264E-01
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 5, nkpt: 6, mband: 15, nsppol: 1, nspinor: 1, nspden: 1, mpw: 532, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 1.50000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-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)= 3.7527955 -3.7527954 0.0000000 G(1)= 0.1332340 -0.1332340 0.0000000
R(2)= 3.7527955 3.7527955 0.0000000 G(2)= 0.1332340 0.1332340 0.0000000
R(3)= 0.0000000 0.0000000 26.2695682 G(3)= 0.0000000 0.0000000 0.0380669
Unit cell volume ucvol= 7.3993354E+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= 12 12 60
ecut(hartree)= 6.000 => boxcut(ratio)= 2.05055
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
pspatm: atomic psp has been read and splines computed
1.02229304E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 520.000 519.866
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.336497544168 -1.034E+01 5.479E-03 6.118E+02
ETOT 2 -10.458897626565 -1.224E-01 1.388E-03 2.133E+00
ETOT 3 -10.459298521635 -4.009E-04 9.997E-05 4.070E-02
ETOT 4 -10.459312428879 -1.391E-05 3.615E-05 2.906E-03
ETOT 5 -10.459312995106 -5.662E-07 1.770E-05 7.283E-06
ETOT 6 -10.459312996858 -1.752E-09 1.867E-05 1.883E-07
ETOT 7 -10.459312996892 -3.432E-11 9.402E-06 7.294E-09
ETOT 8 -10.459312996894 -1.583E-12 9.834E-06 5.631E-11
ETOT 9 -10.459312996894 -1.066E-14 4.389E-06 4.474E-12
ETOT 10 -10.459312996894 2.576E-13 5.436E-06 1.030E-12
ETOT 11 -10.459312996894 1.599E-14 5.208E-06 8.564E-13
ETOT 12 -10.459312996894 -8.704E-14 6.342E-06 5.576E-13
ETOT 13 -10.459312996894 8.527E-14 5.960E-06 4.136E-13
ETOT 14 -10.459312996894 -1.723E-13 7.034E-06 3.710E-13
ETOT 15 -10.459312996894 -1.492E-13 6.454E-06 2.065E-13
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.37055062E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.37055062E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.18072227E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
maximum residual= 6.454E-06 exceeds tolwfr= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7527954, -3.7527954, 0.0000000, ]
- [ 3.7527954, 3.7527954, 0.0000000, ]
- [ 0.0000000, 0.0000000, 26.2695681, ]
lattice_lengths: [ 5.30725, 5.30725, 26.26957, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.3993354E+02
convergence: {deltae: -1.492E-13, res2: 2.065E-13, residm: 6.454E-06, diffor: null, }
etotal : -1.04593130E+01
entropy : 0.00000000E+00
fermie : 1.67714219E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.37055062E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.37055062E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.18072227E-05, ]
pressure_GPa: -2.9021E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -7.3006E-03, Al]
- [ -5.0000E-01, 5.0000E-01, 1.3859E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 2.8571E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 4.3284E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 5.7873E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 3.76879582E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.14037288E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.08420217E-20, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.14037288E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -3.76879582E-04, ]
force_length_stats: {min: 1.08420217E-20, max: 3.76879582E-04, mean: 1.96366748E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.91503501
2 2.00000 0.92432045
3 2.00000 0.93416813
4 2.00000 0.92447560
5 2.00000 0.89349591
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 75.685E-09; max= 64.540E-07
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 -0.007300601213
-0.500000000000 0.500000000000 0.138587376816
0.000000000000 0.000000000000 0.285714285713
-0.500000000000 0.500000000000 0.432841194609
0.000000000000 0.000000000000 0.578729172638
rms dE/dt= 3.7770E-03; max dE/dt= 9.9005E-03; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -0.009900463867
2 0.000000000000 0.000000000000 0.002995710299
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 -0.002995710299
5 0.000000000000 0.000000000000 0.009900463867
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.10148753184523
2 0.00000000000000 1.98589382064025 1.92653870666735
3 0.00000000000000 0.00000000000000 3.97178764125669
4 0.00000000000000 1.98589382064025 6.01703657584603
5 0.00000000000000 0.00000000000000 8.04506281435862
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00037687958211
2 -0.00000000000000 -0.00000000000000 -0.00011403728762
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 0.00011403728762
5 -0.00000000000000 -0.00000000000000 -0.00037687958211
frms,max,avg= 1.4377887E-04 3.7687958E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.01937992568719
2 -0.00000000000000 -0.00000000000000 -0.00586403261028
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 0.00586403261028
5 -0.00000000000000 -0.00000000000000 -0.01937992568719
frms,max,avg= 7.3934061E-03 1.9379926E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.505590900000 7.505590900000 7.505590900000 bohr
= 3.971787641281 3.971787641281 3.971787641281 angstroms
prteigrs : about to open file t46o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.16771 Average Vxc (hartree)= -0.29434
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 15, wtk= 0.12500, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.22743 -0.19445 -0.13898 -0.06701 0.02116 0.09535 0.19216 0.26118
0.28915 0.32581 0.33784 0.34291 0.40344 0.40978 0.43172
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.08387 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 : 4.13458889678795E+00
hartree : 7.06676900554715E+00
xc : -3.92805813011289E+00
Ewald energy : -4.88087390300341E+00
psp_core : 1.38160115627707E-01
local_psp : -1.52442304983363E+01
non_local_psp : 2.26626794122732E+00
internal : -1.04473765722624E+01
'-kT*entropy' : -1.19364246315346E-02
total_energy : -1.04593129968940E+01
total_energy_eV : -2.84612380870368E+02
band_energy : 1.73020400583835E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.37055062E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.37055062E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.18072227E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.9021E+00 GPa]
- sigma(1 1)= 4.03229846E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.03229846E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.41590533E-01 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: 5, nkpt: 6, mband: 15, nsppol: 1, nspinor: 1, nspden: 1, mpw: 532, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 1.50000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-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)= 3.7527955 -3.7527954 0.0000000 G(1)= 0.1332340 -0.1332340 0.0000000
R(2)= 3.7527955 3.7527955 0.0000000 G(2)= 0.1332340 0.1332340 0.0000000
R(3)= 0.0000000 0.0000000 26.2695682 G(3)= 0.0000000 0.0000000 0.0380669
Unit cell volume ucvol= 7.3993354E+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= 12 12 60
ecut(hartree)= 6.000 => boxcut(ratio)= 2.05055
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t46o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 520.000 519.866
================================================================================
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 6.590E-06 exceeds tolwfr= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7527954, -3.7527954, 0.0000000, ]
- [ 3.7527954, 3.7527954, 0.0000000, ]
- [ 0.0000000, 0.0000000, 26.2695681, ]
lattice_lengths: [ 5.30725, 5.30725, 26.26957, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.3993354E+02
convergence: {deltae: -5.914E+00, res2: 1.875E+04, residm: 6.590E-06, diffor: null, }
etotal : -5.91425915E+00
entropy : 0.00000000E+00
fermie : 1.67714219E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
pressure_GPa: -0.0000E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -7.3006E-03, Al]
- [ -5.0000E-01, 5.0000E-01, 1.3859E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 2.8571E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 4.3284E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 5.7873E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -1.10027117E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -5.62766696E-01, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, 5.62766696E-01, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.10027117E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 1.10027117E+00, mean: 6.65215145E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.30847326
2 2.00000 0.30706157
3 2.00000 0.28838806
4 2.00000 0.30668604
5 2.00000 0.30136283
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 76.247E-09; max= 65.904E-07
prteigrs : about to open file t46o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.16771 Average Vxc (hartree)= -0.22009
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 15, wtk= 0.12500, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.22743 -0.19445 -0.13898 -0.06701 0.02116 0.09535 0.19216 0.26118
0.28915 0.32581 0.33784 0.34291 0.40344 0.40978 0.43172
occupation numbers for kpt# 1
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 1.91561 0.15788
0.00070 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 5, nkpt: 6, mband: 15, nsppol: 1, nspinor: 1, nspden: 1, mpw: 532, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 1.50000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-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)= 3.7527955 -3.7527954 0.0000000 G(1)= 0.1332340 -0.1332340 0.0000000
R(2)= 3.7527955 3.7527955 0.0000000 G(2)= 0.1332340 0.1332340 0.0000000
R(3)= 0.0000000 0.0000000 26.2695682 G(3)= 0.0000000 0.0000000 0.0380669
Unit cell volume ucvol= 7.3993354E+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= 12 12 60
ecut(hartree)= 6.000 => boxcut(ratio)= 2.05055
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t46o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 520.000 519.866
================================================================================
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 6.590E-06 exceeds tolwfr= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7527954, -3.7527954, 0.0000000, ]
- [ 3.7527954, 3.7527954, 0.0000000, ]
- [ 0.0000000, 0.0000000, 26.2695681, ]
lattice_lengths: [ 5.30725, 5.30725, 26.26957, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.3993354E+02
convergence: {deltae: -5.901E+00, res2: 2.201E+04, residm: 6.590E-06, diffor: null, }
etotal : -5.90094896E+00
entropy : 0.00000000E+00
fermie : 1.67714219E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
pressure_GPa: -0.0000E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -7.3006E-03, Al]
- [ -5.0000E-01, 5.0000E-01, 1.3859E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 2.8571E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 4.3284E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 5.7873E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -1.23465454E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -7.04783881E-01, ]
- [ -0.00000000E+00, -0.00000000E+00, -4.44089210E-17, ]
- [ -0.00000000E+00, -0.00000000E+00, 7.04783881E-01, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.23465454E+00, ]
force_length_stats: {min: 4.44089210E-17, max: 1.23465454E+00, mean: 7.75775370E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.27646807
2 2.00000 0.20507641
3 2.00000 0.24858130
4 2.00000 0.20581738
5 2.00000 0.26925549
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 76.247E-09; max= 65.904E-07
prteigrs : about to open file t46o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.16771 Average Vxc (hartree)= -0.20086
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 15, wtk= 0.12500, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.22743 -0.19445 -0.13898 -0.06701 0.02116 0.09535 0.19216 0.26118
0.28915 0.32581 0.33784 0.34291 0.40344 0.40978 0.43172
occupation numbers for kpt# 1
0.00000 0.00000 0.00000 0.00000 0.00000 1.06384 0.08387 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.
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 5, nkpt: 6, mband: 15, nsppol: 1, nspinor: 1, nspden: 1, mpw: 532, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 1.50000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-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)= 3.7527955 -3.7527954 0.0000000 G(1)= 0.1332340 -0.1332340 0.0000000
R(2)= 3.7527955 3.7527955 0.0000000 G(2)= 0.1332340 0.1332340 0.0000000
R(3)= 0.0000000 0.0000000 26.2695682 G(3)= 0.0000000 0.0000000 0.0380669
Unit cell volume ucvol= 7.3993354E+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= 12 12 60
ecut(hartree)= 6.000 => boxcut(ratio)= 2.05055
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t46o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 520.000 519.866
================================================================================
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 6.590E-06 exceeds tolwfr= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7527954, -3.7527954, 0.0000000, ]
- [ 3.7527954, 3.7527954, 0.0000000, ]
- [ 0.0000000, 0.0000000, 26.2695681, ]
lattice_lengths: [ 5.30725, 5.30725, 26.26957, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.3993354E+02
convergence: {deltae: -4.849E+00, res2: 3.014E+04, residm: 6.590E-06, diffor: null, }
etotal : -4.84856396E+00
entropy : 0.00000000E+00
fermie : 1.67714219E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
pressure_GPa: -0.0000E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -7.3006E-03, Al]
- [ -5.0000E-01, 5.0000E-01, 1.3859E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 2.8571E-01, Al]
- [ -5.0000E-01, 5.0000E-01, 4.3284E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 5.7873E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -1.84042658E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -9.99563943E-01, ]
- [ -0.00000000E+00, -0.00000000E+00, -8.88178420E-17, ]
- [ -0.00000000E+00, -0.00000000E+00, 9.99563943E-01, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.84042658E+00, ]
force_length_stats: {min: 8.88178420E-17, max: 1.84042658E+00, mean: 1.13599621E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.07736711
2 2.00000 0.05286274
3 2.00000 0.05212350
4 2.00000 0.05340183
5 2.00000 0.07626129
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 76.247E-09; max= 65.904E-07
prteigrs : about to open file t46o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.16771 Average Vxc (hartree)= -0.13414
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 15, wtk= 0.12500, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.22743 -0.19445 -0.13898 -0.06701 0.02116 0.09535 0.19216 0.26118
0.28915 0.32581 0.33784 0.34291 0.40344 0.40978 0.43172
occupation numbers for kpt# 1
0.00000 0.00000 0.00000 0.00000 0.00000 1.06384 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.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.5055909000E+00 7.5055909000E+00 7.5055909000E+00 Bohr
amu 2.69815390E+01
chksymtnons 0
ecut 6.00000000E+00 Hartree
etotal1 -1.0459312997E+01
etotal2 -5.9142591499E+00
etotal3 -5.9009489611E+00
etotal4 -4.8485639572E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 3.7687958211E-04
-0.0000000000E+00 -0.0000000000E+00 -1.1403728762E-04
-0.0000000000E+00 -0.0000000000E+00 -1.0842021725E-20
-0.0000000000E+00 -0.0000000000E+00 1.1403728762E-04
-0.0000000000E+00 -0.0000000000E+00 -3.7687958211E-04
fcart2 -0.0000000000E+00 -0.0000000000E+00 -1.1002711669E+00
-0.0000000000E+00 -0.0000000000E+00 -5.6276669574E-01
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 5.6276669574E-01
-0.0000000000E+00 -0.0000000000E+00 1.1002711669E+00
fcart3 -0.0000000000E+00 -0.0000000000E+00 -1.2346545434E+00
-0.0000000000E+00 -0.0000000000E+00 -7.0478388075E-01
-0.0000000000E+00 -0.0000000000E+00 -4.4408920985E-17
-0.0000000000E+00 -0.0000000000E+00 7.0478388075E-01
-0.0000000000E+00 -0.0000000000E+00 1.2346545434E+00
fcart4 -0.0000000000E+00 -0.0000000000E+00 -1.8404265767E+00
-0.0000000000E+00 -0.0000000000E+00 -9.9956394291E-01
-0.0000000000E+00 -0.0000000000E+00 -8.8817841970E-17
-0.0000000000E+00 -0.0000000000E+00 9.9956394291E-01
-0.0000000000E+00 -0.0000000000E+00 1.8404265767E+00
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
iprcel 45
jdtset 1 2 3 4
kpt -1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
kptrlatt 4 4 0 -4 4 0 0 0 1
kptrlen 3.00223636E+01
P mkmem 6
natom 5
nband 15
ndtset 4
ngfft 12 12 60
nkpt 6
nstep1 15
nstep2 1
nstep3 1
nstep4 1
nsym 16
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.083870 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.999998 1.999926 0.969045 0.213158 0.000000 0.000000
0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.979454
1.922598 0.671039 0.000064 0.000001 0.000000 0.000000
0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.999997 0.688411 0.031448 0.000000 0.000000
0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.941684 1.799357 0.004823 0.000113 0.000003 0.000000
0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.999993 1.999973
0.779477 0.447939 0.089564 0.058717 0.000206 0.000007
0.000000 0.000000 0.000000
occ2 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000
1.915607 0.157884 0.000699 0.000000 0.000000 0.000000
-0.000000 -0.000000 -0.000000
-0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
0.000002 0.000074 1.030954 1.786765 0.182721 0.002574
0.000000 -0.000000 -0.000000
-0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.020546
0.077402 1.328960 1.769922 1.292200 0.000167 0.000000
0.000000 -0.000000 -0.000000
-0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000
0.000000 0.000003 1.311588 1.966231 0.958567 0.034636
0.000000 -0.000000 -0.000000
-0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000
0.058316 0.200643 1.977794 1.818279 1.404962 0.089604
0.000071 0.000001 0.000000
-0.000000 -0.000000 -0.000000 -0.000000 0.000007 0.000027
1.220522 1.552051 1.909970 1.940339 1.862352 1.526586
0.456766 0.076981 0.009282
occ3 0.000000 0.000000 0.000000 0.000000 0.000000 1.063837
0.083870 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000001 0.005942
1.363621 1.782924 0.969045 0.213158 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.024503 1.975489
1.921997 0.671039 0.000064 0.000001 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000002 0.000003
0.925789 1.422123 0.688411 0.031448 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.007860 0.023958 0.979394
1.940731 1.799267 0.004823 0.000113 0.000003 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.002077 0.006497 1.525560 1.683142
0.779477 0.447939 0.089564 0.058717 0.000206 0.000007
0.000000 0.000000 0.000000
occ4 0.000000 0.000000 0.000000 0.000000 0.000000 1.063837
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.005942
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 1.975489
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000003
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.979394
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 1.683142
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
occopt 7
prtden 0
prtstm1 0
prtstm2 1
prtstm3 1
prtstm4 -6
rprim 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.5000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 0.00000000E+00
spgroup 123
stmbias1 0.00000000E+00
stmbias2 -7.34986508E-02
stmbias3 7.34986508E-02
stmbias4 7.34986508E-02
strten1 1.3705506202E-04 1.3705506202E-04 2.1807222657E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.4285714
0.0000000 0.0000000 -0.4285714 0.0000000 0.0000000 0.0000000
tolwfr1 1.00000000E-12
tolwfr2 1.00000000E-06
tolwfr3 1.00000000E-06
tolwfr4 1.00000000E-06
tsmear 2.00000000E-02 Hartree
typat 1 1 1 1 1
wtk 0.12500 0.12500 0.25000 0.12500 0.25000 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 -1.0148753185E-01
0.0000000000E+00 1.9858938206E+00 1.9265387067E+00
0.0000000000E+00 0.0000000000E+00 3.9717876413E+00
0.0000000000E+00 1.9858938206E+00 6.0170365758E+00
0.0000000000E+00 0.0000000000E+00 8.0450628144E+00
xcart 0.0000000000E+00 0.0000000000E+00 -1.9178364109E-01
0.0000000000E+00 3.7527954500E+00 3.6406305400E+00
0.0000000000E+00 0.0000000000E+00 7.5055909000E+00
0.0000000000E+00 3.7527954500E+00 1.1370551260E+01
0.0000000000E+00 0.0000000000E+00 1.5202965441E+01
xred 0.0000000000E+00 0.0000000000E+00 -7.3006012126E-03
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0.0000000000E+00 0.0000000000E+00 2.8571428571E-01
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0.0000000000E+00 0.0000000000E+00 5.7872917264E-01
znucl 13.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
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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] Preconditioning of self-consistent-field cycles in density functional theory: the extrapolar method
- P.-M. Anglade, X. Gonze, Phys. Rev. B 78, 045126 (2008).
- Comment: to be cited in case the extrapolar conditioner is used, i.e. non-vanishing iprcel.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#anglade2008
-
- [2] 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
-
- [3] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [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
-
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.Delivered 23 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 4.2 wall= 5.8
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