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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 19h01 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/libxc_t09/t09.abi
- output file -> t09.abo
- root for input files -> t09i
- root for output files -> t09o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 10
mpw = 331 nfft = 8000 nkpt = 10
================================================================================
P This job should need less than 3.177 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.255 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 10
mpw = 331 nfft = 8000 nkpt = 10
================================================================================
P This job should need less than 3.177 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.255 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 6.7406557730E+00 6.7406557730E+00 6.7406557730E+00 Bohr
amu 1.20110000E+01
ecut 2.00000000E+01 Hartree
- fftalg 512
getwfk1 0
getwfk2 -1
ixc1 -101130
ixc2 -12208
jdtset 1 2
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 2.69626231E+01
P mkmem 10
natom 2
nband 5
ndtset 2
ngfft 20 20 20
nkpt 10
nstep1 5
nstep2 30
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000
optforces1 2
optforces2 0
optstress1 1
optstress2 0
prtkden1 0
prtkden2 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolwfr 1.00000000E-10
typat 1 1
usekden1 0
usekden2 1
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.9175035151E-01 8.9175035151E-01 8.9175035151E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6851639433E+00 1.6851639433E+00 1.6851639433E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
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: 10, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 331, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703279 3.3703279 G(1)= -0.1483535 0.1483535 0.1483535
R(2)= 3.3703279 0.0000000 3.3703279 G(2)= 0.1483535 -0.1483535 0.1483535
R(3)= 3.3703279 3.3703279 0.0000000 G(3)= 0.1483535 0.1483535 -0.1483535
Unit cell volume ucvol= 7.6567851E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 20.000 => boxcut(ratio)= 2.08431
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/6-C.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/6-C.fhi
- C APE 1.0 : Troullier-Martins scheme, , llocal= 1
- 6.00000 4.00000 20100127 znucl, zion, pspdat
6 0 1 1 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.038086 amesh (Hamman grid)
pspatm : epsatm= 0.13429536
--- l ekb(1:nproj) -->
0 5.611174
pspatm: atomic psp has been read and splines computed
2.14872574E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 327.688 327.681
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 5, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -11.546920935968 -1.155E+01 7.350E-02 2.665E+01
ETOT 2 -11.556355649587 -9.435E-03 7.425E-04 2.094E-01
ETOT 3 -11.556392002545 -3.635E-05 8.660E-04 6.230E-03
ETOT 4 -11.556392936052 -9.335E-07 4.860E-04 1.086E-05
ETOT 5 -11.556392937202 -1.150E-09 2.362E-04 4.231E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.27708881E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.27708881E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.27708881E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum residual= 2.362E-04 exceeds tolwfr= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3703279, 3.3703279, ]
- [ 3.3703279, 0.0000000, 3.3703279, ]
- [ 3.3703279, 3.3703279, 0.0000000, ]
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6567851E+01
convergence: {deltae: -1.150E-09, res2: 4.231E-08, residm: 2.362E-04, diffor: null, }
etotal : -1.15563929E+01
entropy : 0.00000000E+00
fermie : 4.41676524E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.27708881E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.27708881E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.27708881E-03, ]
pressure_GPa: -6.6994E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ -2.24698158E-29, -7.48993861E-30, 2.74631082E-29, ]
- [ 2.24698158E-29, 7.48993861E-30, -2.74631082E-29, ]
force_length_stats: {min: 3.62658809E-29, max: 3.62658809E-29, mean: 3.62658809E-29, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 4.70809426
2 2.00000 4.70809426
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 70.654E-07; max= 23.616E-05
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 8.3582E-29; max dE/dt= 1.3463E-28; 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 0.89175035150835 0.89175035150835 0.89175035150835
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 2.0938116E-29 2.7463108E-29 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= 1.0766811E-27 1.4122097E-27 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.740655773021 6.740655773021 6.740655773021 bohr
= 3.567001406033 3.567001406033 3.567001406033 angstroms
prteigrs : about to open file t09o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.44168 Average Vxc (hartree)= -0.48321
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.25483 0.28355 0.36313 0.39284 0.68304
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 : 8.56043746443144E+00
hartree : 1.02310155217962E+00
xc : -3.57677356399509E+00
Ewald energy : -1.27864070809300E+01
psp_core : 2.80630280215998E-02
local_psp : -6.16087100930156E+00
non_local_psp : 1.35605667239248E+00
total_energy : -1.15563929372016E+01
total_energy_eV : -3.14465444251184E+02
band_energy : 1.13840279888234E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.27708881E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.27708881E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.27708881E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.6994E+01 GPa]
- sigma(1 1)= 6.69942544E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.69942544E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.69942544E+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: 2, nkpt: 10, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 331, }
cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703279 3.3703279 G(1)= -0.1483535 0.1483535 0.1483535
R(2)= 3.3703279 0.0000000 3.3703279 G(2)= 0.1483535 -0.1483535 0.1483535
R(3)= 3.3703279 3.3703279 0.0000000 G(3)= 0.1483535 0.1483535 -0.1483535
Unit cell volume ucvol= 7.6567851E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 20.000 => boxcut(ratio)= 2.08431
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/6-C.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/6-C.fhi
- C APE 1.0 : Troullier-Martins scheme, , llocal= 1
- 6.00000 4.00000 20100127 znucl, zion, pspdat
6 0 1 1 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.038086 amesh (Hamman grid)
pspatm : epsatm= 0.13429536
--- l ekb(1:nproj) -->
0 5.611174
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t09o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 327.688 327.681
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.3993180840069 -8.399E+00 6.809E-04 1.047E+00
ETOT 2 -8.3946402589239 4.678E-03 1.005E-05 4.455E-02
ETOT 3 -8.3929131786101 1.727E-03 3.551E-07 2.612E-03
ETOT 4 -8.3923351494887 5.780E-04 1.232E-06 1.015E-06
ETOT 5 -8.3923342798098 8.697E-07 1.539E-08 2.023E-08
ETOT 6 -8.3923340996743 1.801E-07 8.450E-08 6.562E-10
ETOT 7 -8.3923339789601 1.207E-07 3.723E-09 8.355E-11
ETOT 8 -8.3923339736383 5.322E-09 8.980E-09 2.532E-12
ETOT 9 -8.3923339737620 -1.237E-10 9.118E-10 4.731E-14
ETOT 10 -8.3923339738755 -1.135E-10 2.109E-09 8.636E-16
ETOT 11 -8.3923339738884 -1.289E-11 2.325E-10 6.240E-18
ETOT 12 -8.3923339738895 -1.089E-12 3.423E-10 3.372E-21
ETOT 13 -8.3923339738894 3.020E-14 9.936E-11 3.615E-22
At SCF step 13 max residual= 9.94E-11 < tolwfr= 1.00E-10 =>converged.
Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
) Maximum= 1.7964E+00 at reduced coord. 0.2500 0.2500 0.2500
) Minimum= 1.5266E-02 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 8.1290E+00
--------------------------------------------------------------------------------
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3703279, 3.3703279, ]
- [ 3.3703279, 0.0000000, 3.3703279, ]
- [ 3.3703279, 3.3703279, 0.0000000, ]
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6567851E+01
convergence: {deltae: 3.020E-14, res2: 3.615E-22, residm: 9.936E-11, diffor: 0.000E+00, }
etotal : -8.39233397E+00
entropy : 0.00000000E+00
fermie : 4.48624331E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
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 4.79123536
2 2.00000 4.79123536
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 42.876E-12; max= 99.356E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
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 0.89175035150835 0.89175035150835 0.89175035150835
length scales= 6.740655773021 6.740655773021 6.740655773021 bohr
= 3.567001406033 3.567001406033 3.567001406033 angstroms
prteigrs : about to open file t09o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.44862 Average Vxc (hartree)= -0.47730
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 5, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.26336 0.28743 0.36975 0.39864 0.71740
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 : 8.12895395703000E+00
hartree : 9.68310064613554E-01
xc : -4.44560344427668E-01
Ewald energy : -1.27864070809300E+01
psp_core : 2.80630280215998E-02
local_psp : -5.41535471713655E+00
non_local_psp : 1.12866111893966E+00
total_energy : -8.39233397388944E+00
total_energy_eV : -2.28367021244825E+02
band_energy : 1.14452470725229E+00
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.7406557730E+00 6.7406557730E+00 6.7406557730E+00 Bohr
amu 1.20110000E+01
ecut 2.00000000E+01 Hartree
etotal1 -1.1556392937E+01
etotal2 -8.3923339739E+00
fcart1 -2.2469815831E-29 -7.4899386105E-30 2.7463108238E-29
2.2469815831E-29 7.4899386105E-30 -2.7463108238E-29
fcart2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
- fftalg 512
getwfk1 0
getwfk2 -1
ixc1 -101130
ixc2 -12208
jdtset 1 2
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 2.69626231E+01
P mkmem 10
natom 2
nband 5
ndtset 2
ngfft 20 20 20
nkpt 10
nstep1 5
nstep2 30
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000
optforces1 2
optforces2 0
optstress1 1
optstress2 0
prtkden1 0
prtkden2 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 227
strten1 2.2770888058E-03 2.2770888058E-03 2.2770888058E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolwfr 1.00000000E-10
typat 1 1
usekden1 0
usekden2 1
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.9175035151E-01 8.9175035151E-01 8.9175035151E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6851639433E+00 1.6851639433E+00 1.6851639433E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
- 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] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [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
-
- Proc. 0 individual time (sec): cpu= 1.8 wall= 1.9
================================================================================
Calculation completed.
.Delivered 6 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.8 wall= 1.9
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