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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_t06/t06.abi
- output file -> t06.abo
- root for input files -> t06i
- root for output files -> t06o
DATASET 1 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 3 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 4 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 5 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 6 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 7 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 8 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 8.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 9 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 9.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 Mbytes.
================================================================================
DATASET 10 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 10.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 2118 nfft = 32768 nkpt = 1
================================================================================
P This job should need less than 10.477 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.034 Mbytes ; DEN or POT disk file : 0.252 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 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
amu 4.00260200E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 5.00000000E+01 Hartree
- fftalg 512
ixc1 -106138
ixc2 -125131
ixc3 -126131
ixc4 -161
ixc5 -162
ixc6 -163
ixc7 -164
ixc8 -165
ixc9 -166
ixc10 -173
jdtset 1 2 3 4 5 6 7 8 9 10
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptopt 0
P mkmem 1
natom 1
nband 1
ndtset 10
ngfft 32 32 32
nkpt 1
nline 1
nstep 1
nsym 48
ntypat 1
occ 2.000000
prtden 0
prteig 0
prtwf 0
spgroup 221
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
tolwfr 1.00000000E-14
typat 1
znucl 2.00000
================================================================================
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.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
chkinp: Checking input parameters for consistency, jdtset= 7.
chkinp: Checking input parameters for consistency, jdtset= 8.
chkinp: Checking input parameters for consistency, jdtset= 9.
chkinp: Checking input parameters for consistency, jdtset= 10.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+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)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
2.51327412E-05 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8294396783521 -2.829E+00 5.118E-01 1.140E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.97773082E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.97773082E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.97773082E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.118E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.829E+00, res2: 1.140E+02, residm: 5.118E-01, diffor: null, }
etotal : -2.82943968E+00
entropy : 0.00000000E+00
fermie : -5.27031757E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.97773082E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.97773082E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.97773082E-05, ]
pressure_GPa: 1.1703E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92324665
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.182E-02; max= 51.182E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.52703 Average Vxc (hartree)= -0.14391
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.52703
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.79401754167602E+00
hartree : 1.02763611123600E+00
xc : -1.09589971006704E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.42027483046672E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.82943967835207E+00
total_energy_eV : -7.69929691963530E+01
band_energy : -1.05406351331572E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.97773082E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.97773082E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.97773082E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.1703E+00 GPa]
- sigma(1 1)= -1.17028862E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.17028862E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.17028862E+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: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+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)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8023759572054 -2.802E+00 4.999E-01 5.517E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.67850454E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.67850454E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.67850454E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 4.999E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.802E+00, res2: 5.517E+02, residm: 4.999E-01, diffor: null, }
etotal : -2.80237596E+00
entropy : 0.00000000E+00
fermie : -5.17589144E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.67850454E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.67850454E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.67850454E-05, ]
pressure_GPa: -7.8804E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91199440
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.988E-02; max= 49.988E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.51759 Average Vxc (hartree)= -0.19808
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.51759
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 2.75859744674664E+00
hartree : 1.00325473227959E+00
xc : -1.05684671560215E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.37246262989918E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.80237595720543E+00
total_energy_eV : -7.62565278915520E+01
band_energy : -1.03517828818863E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.67850454E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.67850454E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.67850454E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.8804E-01 GPa]
- sigma(1 1)= 7.88043109E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.88043109E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.88043109E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+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)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.7720143656688 -2.772E+00 5.020E-01 4.132E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.35733365E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.35733365E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.35733365E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.020E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.772E+00, res2: 4.132E+02, residm: 5.020E-01, diffor: null, }
etotal : -2.77201437E+00
entropy : 0.00000000E+00
fermie : -5.05950778E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.35733365E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.35733365E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.35733365E-05, ]
pressure_GPa: 6.9355E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91142999
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.198E-02; max= 50.198E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.50595 Average Vxc (hartree)= -0.20140
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.50595
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 2.74714530054029E+00
hartree : 9.98536371519573E-01
xc : -1.02368159029150E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.35909565670686E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.77201436566882E+00
total_energy_eV : -7.54303469696488E+01
band_energy : -1.01190155670726E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.35733365E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.35733365E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.35733365E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 6.9355E-01 GPa]
- sigma(1 1)= -6.93551387E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -6.93551387E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -6.93551387E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+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)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8295859356826 -2.830E+00 4.932E-01 3.225E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.79138251E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.79138251E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.79138251E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 4.932E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.830E+00, res2: 3.225E+02, residm: 4.932E-01, diffor: null, }
etotal : -2.82958594E+00
entropy : 0.00000000E+00
fermie : -5.28085076E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.79138251E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.79138251E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.79138251E-05, ]
pressure_GPa: -1.4097E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92038987
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.323E-02; max= 49.323E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.52809 Average Vxc (hartree)= -0.16785
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.52809
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 2.76517084509010E+00
hartree : 1.01763525159492E+00
xc : -1.09160663203027E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.38586660960704E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.82958593568263E+00
total_energy_eV : -7.69969490607172E+01
band_energy : -1.05617015248842E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.79138251E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.79138251E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.79138251E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.4097E+00 GPa]
- sigma(1 1)= 1.40967317E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.40967317E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.40967317E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+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)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8287677312226 -2.829E+00 5.029E-01 2.033E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.35108221E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.35108221E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.35108221E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.029E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.829E+00, res2: 2.033E+02, residm: 5.029E-01, diffor: null, }
etotal : -2.82876773E+00
entropy : 0.00000000E+00
fermie : -5.29325526E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.35108221E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.35108221E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.35108221E-05, ]
pressure_GPa: -3.9750E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92133009
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.294E-02; max= 50.294E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.52933 Average Vxc (hartree)= -0.18469
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.52933
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 2.77298427267185E+00
hartree : 1.02084798038102E+00
xc : -1.09237265526268E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.39530853828246E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.82876773122261E+00
total_energy_eV : -7.69746845850796E+01
band_energy : -1.05865105234902E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.35108221E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.35108221E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.35108221E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.9750E-01 GPa]
- sigma(1 1)= 3.97502042E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.97502042E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.97502042E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+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)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8318952356467 -2.832E+00 4.991E-01 1.900E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.15225560E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.15225560E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.15225560E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 4.991E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.832E+00, res2: 1.900E+02, residm: 4.991E-01, diffor: null, }
etotal : -2.83189524E+00
entropy : 0.00000000E+00
fermie : -5.30283422E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.15225560E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.15225560E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.15225560E-05, ]
pressure_GPa: -6.3322E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92124283
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.912E-02; max= 49.912E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.53028 Average Vxc (hartree)= -0.18090
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.53028
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 2.77015125927187E+00
hartree : 1.02005729835451E+00
xc : -1.09515377797850E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.39203122456429E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.83189523564674E+00
total_energy_eV : -7.70597883084887E+01
band_energy : -1.06056684418952E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.15225560E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.15225560E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.15225560E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.3322E-01 GPa]
- sigma(1 1)= 6.33215353E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.33215353E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.33215353E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+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)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 7, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8332734641439 -2.833E+00 4.956E-01 5.816E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.40576426E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.40576426E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.40576426E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 4.956E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.833E+00, res2: 5.816E+02, residm: 4.956E-01, diffor: null, }
etotal : -2.83327346E+00
entropy : 0.00000000E+00
fermie : -5.28290878E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.40576426E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.40576426E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.40576426E-05, ]
pressure_GPa: -1.2962E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92164208
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.564E-02; max= 49.564E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.52829 Average Vxc (hartree)= -0.19341
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.52829
--- !EnergyTerms
iteration_state : {dtset: 7, }
comment : Components of total free energy in Hartree
kinetic : 2.75805313639564E+00
hartree : 1.01790623512318E+00
xc : -1.09595394566514E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.37836009926722E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.83327346414388E+00
total_energy_eV : -7.70972918131710E+01
band_energy : -1.05658175641281E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.40576426E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.40576426E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.40576426E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.2962E+00 GPa]
- sigma(1 1)= 1.29622038E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.29622038E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.29622038E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 8 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 8, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+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)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 8, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8211197539022 -2.821E+00 4.995E-01 7.220E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.60817064E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.60817064E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.60817064E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 4.995E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 8, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.821E+00, res2: 7.220E+02, residm: 4.995E-01, diffor: null, }
etotal : -2.82111975E+00
entropy : 0.00000000E+00
fermie : -5.27920041E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.60817064E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.60817064E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.60817064E-05, ]
pressure_GPa: -1.6500E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91542109
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 49.948E-02; max= 49.948E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.52792 Average Vxc (hartree)= -0.14821
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.52792
--- !EnergyTerms
iteration_state : {dtset: 8, }
comment : Components of total free energy in Hartree
kinetic : 2.76311779253211E+00
hartree : 1.00998845514950E+00
xc : -1.07878806626454E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.38051914458891E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.82111975390218E+00
total_energy_eV : -7.67665725384608E+01
band_energy : -1.05584008199768E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.60817064E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.60817064E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.60817064E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.6500E+00 GPa]
- sigma(1 1)= 1.64998049E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.64998049E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.64998049E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 9 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 9, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+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)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 9, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8199585328585 -2.820E+00 5.130E-01 5.346E+02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.08285655E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.08285655E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.08285655E-06 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.130E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 9, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.820E+00, res2: 5.346E+02, residm: 5.130E-01, diffor: null, }
etotal : -2.81995853E+00
entropy : 0.00000000E+00
fermie : -5.27162095E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.08285655E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.08285655E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.08285655E-06, ]
pressure_GPa: -3.1859E-02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.91512338
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.295E-02; max= 51.295E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.52716 Average Vxc (hartree)= -0.19367
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.52716
--- !EnergyTerms
iteration_state : {dtset: 9, }
comment : Components of total free energy in Hartree
kinetic : 2.78567450881628E+00
hartree : 1.01490344003322E+00
xc : -1.08009456945584E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.40552312152181E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.81995853285848E+00
total_energy_eV : -7.67349741068946E+01
band_energy : -1.05432419021304E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.08285655E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.08285655E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.08285655E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.1859E-02 GPa]
- sigma(1 1)= 3.18587343E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.18587343E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.18587343E-02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 10 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 10, }
dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2118, }
cutoff_energies: {ecut: 50.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+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)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000
Unit cell volume ucvol= 1.2500000E+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= 32 32 32
ecut(hartree)= 50.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/02he.bare
- Bare (erfc) Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 2.00000 2.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.0010000
cc1= 0.0000000; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= 0.00001257
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2118.000 2118.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 10, }
solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.8201787097887 -2.820E+00 5.072E-01 8.616E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.13630952E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -7.13630952E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -7.13630952E-06 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum residual= 5.072E-01 exceeds tolwfr= 1.000E-14
--- !ResultsGS
iteration_state: {dtset: 10, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 5.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2500000E+02
convergence: {deltae: -2.820E+00, res2: 8.616E+01, residm: 5.072E-01, diffor: null, }
etotal : -2.82017871E+00
entropy : 0.00000000E+00
fermie : -5.22904969E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -7.13630952E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -7.13630952E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -7.13630952E-06, ]
pressure_GPa: 2.0996E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.92016167
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 50.717E-02; max= 50.717E-02
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 5.000000000000 bohr
= 2.645886042950 2.645886042950 2.645886042950 angstroms
Fermi (or HOMO) energy (hartree) = -0.52290 Average Vxc (hartree)= -0.18110
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.52290
--- !EnergyTerms
iteration_state : {dtset: 10, }
comment : Components of total free energy in Hartree
kinetic : 2.77562697263177E+00
hartree : 1.01867016103881E+00
xc : -1.08198124369392E+00
Ewald energy : -1.13491899179226E+00
psp_core : 2.01061929829747E-07
local_psp : -4.39757580903499E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.82017870978867E+00
total_energy_eV : -7.67409654258591E+01
band_energy : -1.04580993848307E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.13630952E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -7.13630952E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -7.13630952E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.0996E-01 GPa]
- sigma(1 1)= -2.09957439E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.09957439E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.09957439E-01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr
amu 4.00260200E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 5.00000000E+01 Hartree
etotal1 -2.8294396784E+00
etotal2 -2.8023759572E+00
etotal3 -2.7720143657E+00
etotal4 -2.8295859357E+00
etotal5 -2.8287677312E+00
etotal6 -2.8318952356E+00
etotal7 -2.8332734641E+00
etotal8 -2.8211197539E+00
etotal9 -2.8199585329E+00
etotal10 -2.8201787098E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart5 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart7 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart8 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart9 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart10 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
ixc1 -106138
ixc2 -125131
ixc3 -126131
ixc4 -161
ixc5 -162
ixc6 -163
ixc7 -164
ixc8 -165
ixc9 -166
ixc10 -173
jdtset 1 2 3 4 5 6 7 8 9 10
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptopt 0
P mkmem 1
natom 1
nband 1
ndtset 10
ngfft 32 32 32
nkpt 1
nline 1
nstep 1
nsym 48
ntypat 1
occ 2.000000
prtden 0
prteig 0
prtwf 0
spgroup 221
strten1 -3.9777308237E-05 -3.9777308237E-05 -3.9777308237E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 2.6785045379E-05 2.6785045379E-05 2.6785045379E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 -2.3573336488E-05 -2.3573336488E-05 -2.3573336488E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 4.7913825079E-05 4.7913825079E-05 4.7913825079E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 1.3510822059E-05 1.3510822059E-05 1.3510822059E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 2.1522556013E-05 2.1522556013E-05 2.1522556013E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten7 4.4057642590E-05 4.4057642590E-05 4.4057642590E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten8 5.6081706419E-05 5.6081706419E-05 5.6081706419E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten9 1.0828565511E-06 1.0828565511E-06 1.0828565511E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten10 -7.1363095166E-06 -7.1363095166E-06 -7.1363095166E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
tolwfr 1.00000000E-14
typat 1
znucl 2.00000
================================================================================
- 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] 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
-
- [4] 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:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 1.5 wall= 1.6
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Calculation completed.
.Delivered 30 WARNINGs and 45 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.5 wall= 1.6
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