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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 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t03/t03.abi
- output file -> t03.abo
- root for input files -> t03i
- root for output files -> t03o
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 96 mpssoang = 2 mqgrid = 4765
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 0 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 1
mpw = 56619 nfft = 884736 nkpt = 1
================================================================================
P This job should need less than 257.145 Mbytes of memory.
P Max. in main chain + fourwf.f
P 6 blocks of mpw integer numbers, for 1.296 Mbytes.
P 27 blocks of mpw real(dp) numbers, for 11.663 Mbytes.
P 36 blocks of nfft real(dp) numbers, for 243.000 Mbytes.
P Additional real(dp) numbers, for 0.948 Mbytes.
P With residue estimated to be 0.237 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 257.145 Mbytes.
P Main chain + nonlop.f + opernl.f 229.924 Mbytes.
P XC chain 214.255 Mbytes.
P mkrho chain 188.402 Mbytes.
P fourdp chain 173.755 Mbytes.
- parallel k-point chain 173.473 Mbytes.
P newvtr chain 186.972 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.458 Mbytes ; DEN or POT disk file : 6.752 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 96 mpssoang = 2 mqgrid = 4765
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 0 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 1
mpw = 56619 nfft = 884736 nkpt = 1
================================================================================
P This job should need less than 257.145 Mbytes of memory.
P Max. in main chain + fourwf.f
P 6 blocks of mpw integer numbers, for 1.296 Mbytes.
P 27 blocks of mpw real(dp) numbers, for 11.663 Mbytes.
P 36 blocks of nfft real(dp) numbers, for 243.000 Mbytes.
P Additional real(dp) numbers, for 0.948 Mbytes.
P With residue estimated to be 0.237 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 257.145 Mbytes.
P Main chain + nonlop.f + opernl.f 229.924 Mbytes.
P XC chain 214.255 Mbytes.
P mkrho chain 188.402 Mbytes.
P fourdp chain 173.755 Mbytes.
- parallel k-point chain 173.473 Mbytes.
P newvtr chain 186.972 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.458 Mbytes ; DEN or POT disk file : 6.752 Mbytes.
================================================================================
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 96 mpssoang = 2 mqgrid = 4765
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 0 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 1
mpw = 56619 nfft = 884736 nkpt = 1
================================================================================
P This job should need less than 257.145 Mbytes of memory.
P Max. in main chain + fourwf.f
P 6 blocks of mpw integer numbers, for 1.296 Mbytes.
P 27 blocks of mpw real(dp) numbers, for 11.663 Mbytes.
P 36 blocks of nfft real(dp) numbers, for 243.000 Mbytes.
P Additional real(dp) numbers, for 0.948 Mbytes.
P With residue estimated to be 0.237 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 257.145 Mbytes.
P Main chain + nonlop.f + opernl.f 229.924 Mbytes.
P XC chain 214.255 Mbytes.
P mkrho chain 188.402 Mbytes.
P fourdp chain 173.755 Mbytes.
- parallel k-point chain 173.473 Mbytes.
P newvtr chain 186.972 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.458 Mbytes ; DEN or POT disk file : 6.752 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 2.80855000E+01
densty 1.20000000E+00
diemac 1.20000000E+01
ecut 1.12000000E+02 Hartree
- fftalg 512
fftcache1 16
fftcache2 1
fftcache3 128
intxc 1
istwfk 1
jdtset 1 2 3
kptopt 0
P mkmem 1
natom 2
nband 4
ndtset 3
ngfft 96 96 96
nkpt 1
nline 2
nstep 2
nsym 1
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000
occopt 0
prtden 0
prtvol 10
prtwf 0
spgroup 1
timopt -1
tolwfr 1.00000000E-22
typat 1 1
xangst 0.0000000000E+00 0.0000000000E+00 -7.9376581289E-01
0.0000000000E+00 0.0000000000E+00 7.9376581289E-01
xcart 0.0000000000E+00 0.0000000000E+00 -1.5000000000E+00
0.0000000000E+00 0.0000000000E+00 1.5000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 -1.5000000000E-01
0.0000000000E+00 0.0000000000E+00 1.5000000000E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 56619, }
cutoff_energies: {ecut: 112.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 96 96 96
ecut(hartree)= 112.000 => boxcut(ratio)= 2.01510
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/14si.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/14si.pspgth
- Goedecker-Teter-Hutter Fri May 31 17:22:04 EDT 1996
- 14.00000 4.00000 960531 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4400000
cc1= -6.9136286; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4243338; h1s= 3.2081318; h2s= 2.5888808
rrp= 0.4853587; h1p= 2.6562230
- 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= -4.40972757
--- l ekb(1:nproj) -->
0 0.868920 0.186986
1 0.169080
pspatm: atomic psp has been read and splines computed
-7.05556411E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 4 bands with npw= 56619 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 56619.000 56619.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -6.3244979278604 -6.324E+00 3.937E-01 2.158E+03
prteigrs : about to open file t03o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.04660 Average Vxc (hartree)= -0.20138
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.63918 -0.15402 -0.07199 0.04660
ETOT 2 -7.3321908678596 -1.008E+00 7.579E-03 5.704E+03
prteigrs : about to open file t03o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.19977 Average Vxc (hartree)= -0.15793
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.58969 -0.27608 -0.25391 -0.19977
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.24001667E-04 sigma(3 2)= 3.03079632E-05
sigma(2 2)= -6.08499127E-04 sigma(3 1)= 1.18729924E-05
sigma(3 3)= -1.99565740E-03 sigma(2 1)= 1.56412476E-05
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 7.579E-03 exceeds tolwfr= 1.000E-22
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -1.008E+00, res2: 5.704E+03, residm: 7.579E-03, diffor: null, }
etotal : -7.33219087E+00
entropy : 0.00000000E+00
fermie : -1.99771806E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.24001667E-04, 1.56412476E-05, 1.18729924E-05, ]
- [ 1.56412476E-05, -6.08499127E-04, 3.03079632E-05, ]
- [ 1.18729924E-05, 3.03079632E-05, -1.99565740E-03, ]
pressure_GPa: 3.1659E+01
xred :
- [ 0.0000E+00, 0.0000E+00, -1.5000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 1.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ 4.14342802E-03, 9.35143365E-03, -6.26672081E-01, ]
- [ -4.14342802E-03, -9.35143365E-03, 6.26672081E-01, ]
force_length_stats: {min: 6.26755546E-01, max: 6.26755546E-01, mean: 6.26755546E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.30911354
2 2.00000 2.52440963
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.172E-04; max= 75.792E-04
0.0000 0.0000 0.0000 1 7.57919E-03 kpt; spin; max resid(k); each band:
4.87E-03 7.58E-03 2.91E-03 5.11E-03
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 -0.150000000000
0.000000000000 0.000000000000 0.150000000000
rms dE/dt= 3.6187E+00; max dE/dt= 6.3116E+00; dE/dt below (all hartree)
1 -0.066101226112 -0.062164650794 6.311563486279
2 0.016767334322 0.124864022267 -6.221878129010
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.79376581288500
2 0.00000000000000 0.00000000000000 0.79376581288500
cartesian forces (hartree/bohr) at end:
1 0.00414342802169 0.00935143365305 -0.62667208076446
2 -0.00414342802169 -0.00935143365305 0.62667208076446
frms,max,avg= 3.6185748E-01 6.2667208E-01 2.467E-03 -3.135E-03 -4.484E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 0.21306361756400 0.48087001224481 -32.22477133787287
2 -0.21306361756400 -0.48087001224481 32.22477133787287
frms,max,avg= 1.8607458E+01 3.2224771E+01 1.268E-01 -1.612E-01 -2.306E-01 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t03o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.19977 Average Vxc (hartree)= -0.15793
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.58969 -0.27608 -0.25391 -0.19977
Total charge density [el/Bohr^3]
) Maximum= 2.3441E-01 at reduced coord. 0.0104 0.0104 0.0000
)Next maximum= 2.3440E-01 at reduced coord. 0.0104 0.0000 0.0000
) Minimum= 1.0735E-05 at reduced coord. 0.4583 0.5000 0.1458
)Next minimum= 1.0765E-05 at reduced coord. 0.4583 0.5000 0.1354
Integrated= 8.0000E+00
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.73170664283083E+00
hartree : 3.60319739985789E+00
xc : -2.42834547823939E+00
Ewald energy : -3.40312010772530E+00
psp_core : -7.05556410748340E-02
local_psp : -1.15183489403111E+01
non_local_psp : 2.75327525680236E+00
total_energy : -7.33219086785959E+00
total_energy_eV : -1.99519060240114E+02
band_energy : -2.63891570740404E+00
...
===> extra information on forces <===
ewald contribution to reduced grads
1 -0.000000000000 0.000000000000 15.207136974335
2 0.000000000000 -0.000000000000 -15.207136974335
nonlocal contribution to red. grads
1 1.226845900662 0.416222751603 6.622014661560
2 -1.778477980909 -0.633485727984 -6.759685378942
local psp contribution to red. grads
1 -1.240798480978 -0.495385718578 -16.936513169717
2 1.778112664997 0.538473786082 15.878061580631
residual contribution to red. grads
1 -0.052148645796 0.016998316181 1.418925020101
2 0.017132650235 0.219875964169 -0.133117356364
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.24001667E-04 sigma(3 2)= 3.03079632E-05
sigma(2 2)= -6.08499127E-04 sigma(3 1)= 1.18729924E-05
sigma(3 3)= -1.99565740E-03 sigma(2 1)= 1.56412476E-05
-Cartesian components of stress tensor (GPa) [Pressure= 3.1659E+01 GPa]
- sigma(1 1)= -1.83587598E+01 sigma(3 2)= 8.91690912E-01
- sigma(2 2)= -1.79026594E+01 sigma(3 1)= 3.49315437E-01
- sigma(3 3)= -5.87142579E+01 sigma(2 1)= 4.60181314E-01
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 1, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 56619, }
cutoff_energies: {ecut: 112.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 96 96 96
ecut(hartree)= 112.000 => boxcut(ratio)= 2.01510
--------------------------------------------------------------------------------
P newkpt: treating 4 bands with npw= 56619 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 56619.000 56619.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -6.3244979278604 -6.324E+00 3.937E-01 2.158E+03
prteigrs : about to open file t03o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.04660 Average Vxc (hartree)= -0.20138
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.63918 -0.15402 -0.07199 0.04660
ETOT 2 -7.3321908678596 -1.008E+00 7.579E-03 5.704E+03
prteigrs : about to open file t03o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.19977 Average Vxc (hartree)= -0.15793
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.58969 -0.27608 -0.25391 -0.19977
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.24001667E-04 sigma(3 2)= 3.03079632E-05
sigma(2 2)= -6.08499127E-04 sigma(3 1)= 1.18729924E-05
sigma(3 3)= -1.99565740E-03 sigma(2 1)= 1.56412476E-05
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 7.579E-03 exceeds tolwfr= 1.000E-22
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -1.008E+00, res2: 5.704E+03, residm: 7.579E-03, diffor: null, }
etotal : -7.33219087E+00
entropy : 0.00000000E+00
fermie : -1.99771806E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.24001667E-04, 1.56412476E-05, 1.18729924E-05, ]
- [ 1.56412476E-05, -6.08499127E-04, 3.03079632E-05, ]
- [ 1.18729924E-05, 3.03079632E-05, -1.99565740E-03, ]
pressure_GPa: 3.1659E+01
xred :
- [ 0.0000E+00, 0.0000E+00, -1.5000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 1.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ 4.14342802E-03, 9.35143365E-03, -6.26672081E-01, ]
- [ -4.14342802E-03, -9.35143365E-03, 6.26672081E-01, ]
force_length_stats: {min: 6.26755546E-01, max: 6.26755546E-01, mean: 6.26755546E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.30911354
2 2.00000 2.52440963
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.172E-04; max= 75.792E-04
0.0000 0.0000 0.0000 1 7.57919E-03 kpt; spin; max resid(k); each band:
4.87E-03 7.58E-03 2.91E-03 5.11E-03
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 -0.150000000000
0.000000000000 0.000000000000 0.150000000000
rms dE/dt= 3.6187E+00; max dE/dt= 6.3116E+00; dE/dt below (all hartree)
1 -0.066101226112 -0.062164650794 6.311563486279
2 0.016767334322 0.124864022267 -6.221878129010
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.79376581288500
2 0.00000000000000 0.00000000000000 0.79376581288500
cartesian forces (hartree/bohr) at end:
1 0.00414342802169 0.00935143365305 -0.62667208076446
2 -0.00414342802169 -0.00935143365305 0.62667208076446
frms,max,avg= 3.6185748E-01 6.2667208E-01 2.467E-03 -3.135E-03 -4.484E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 0.21306361756400 0.48087001224481 -32.22477133787287
2 -0.21306361756400 -0.48087001224481 32.22477133787287
frms,max,avg= 1.8607458E+01 3.2224771E+01 1.268E-01 -1.612E-01 -2.306E-01 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t03o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.19977 Average Vxc (hartree)= -0.15793
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.58969 -0.27608 -0.25391 -0.19977
Total charge density [el/Bohr^3]
) Maximum= 2.3441E-01 at reduced coord. 0.0104 0.0104 0.0000
)Next maximum= 2.3440E-01 at reduced coord. 0.0104 0.0000 0.0000
) Minimum= 1.0735E-05 at reduced coord. 0.4583 0.5000 0.1458
)Next minimum= 1.0765E-05 at reduced coord. 0.4583 0.5000 0.1354
Integrated= 8.0000E+00
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 3.73170664283083E+00
hartree : 3.60319739985789E+00
xc : -2.42834547823939E+00
Ewald energy : -3.40312010772530E+00
psp_core : -7.05556410748340E-02
local_psp : -1.15183489403111E+01
non_local_psp : 2.75327525680236E+00
total_energy : -7.33219086785959E+00
total_energy_eV : -1.99519060240114E+02
band_energy : -2.63891570740404E+00
...
===> extra information on forces <===
ewald contribution to reduced grads
1 -0.000000000000 0.000000000000 15.207136974335
2 0.000000000000 -0.000000000000 -15.207136974335
nonlocal contribution to red. grads
1 1.226845900662 0.416222751603 6.622014661560
2 -1.778477980909 -0.633485727984 -6.759685378942
local psp contribution to red. grads
1 -1.240798480978 -0.495385718578 -16.936513169717
2 1.778112664997 0.538473786082 15.878061580631
residual contribution to red. grads
1 -0.052148645796 0.016998316181 1.418925020101
2 0.017132650235 0.219875964169 -0.133117356364
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.24001667E-04 sigma(3 2)= 3.03079632E-05
sigma(2 2)= -6.08499127E-04 sigma(3 1)= 1.18729924E-05
sigma(3 3)= -1.99565740E-03 sigma(2 1)= 1.56412476E-05
-Cartesian components of stress tensor (GPa) [Pressure= 3.1659E+01 GPa]
- sigma(1 1)= -1.83587598E+01 sigma(3 2)= 8.91690912E-01
- sigma(2 2)= -1.79026594E+01 sigma(3 1)= 3.49315437E-01
- sigma(3 3)= -5.87142579E+01 sigma(2 1)= 4.60181314E-01
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 1, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 56619, }
cutoff_energies: {ecut: 112.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 96 96 96
ecut(hartree)= 112.000 => boxcut(ratio)= 2.01510
--------------------------------------------------------------------------------
P newkpt: treating 4 bands with npw= 56619 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 56619.000 56619.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 2, nline: 2, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -6.3244979278604 -6.324E+00 3.937E-01 2.158E+03
prteigrs : about to open file t03o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.04660 Average Vxc (hartree)= -0.20138
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.63918 -0.15402 -0.07199 0.04660
ETOT 2 -7.3321908678596 -1.008E+00 7.579E-03 5.704E+03
prteigrs : about to open file t03o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.19977 Average Vxc (hartree)= -0.15793
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.58969 -0.27608 -0.25391 -0.19977
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.24001667E-04 sigma(3 2)= 3.03079632E-05
sigma(2 2)= -6.08499127E-04 sigma(3 1)= 1.18729924E-05
sigma(3 3)= -1.99565740E-03 sigma(2 1)= 1.56412476E-05
scprqt: WARNING -
nstep= 2 was not enough SCF cycles to converge;
maximum residual= 7.579E-03 exceeds tolwfr= 1.000E-22
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -1.008E+00, res2: 5.704E+03, residm: 7.579E-03, diffor: null, }
etotal : -7.33219087E+00
entropy : 0.00000000E+00
fermie : -1.99771806E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.24001667E-04, 1.56412476E-05, 1.18729924E-05, ]
- [ 1.56412476E-05, -6.08499127E-04, 3.03079632E-05, ]
- [ 1.18729924E-05, 3.03079632E-05, -1.99565740E-03, ]
pressure_GPa: 3.1659E+01
xred :
- [ 0.0000E+00, 0.0000E+00, -1.5000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 1.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ 4.14342802E-03, 9.35143365E-03, -6.26672081E-01, ]
- [ -4.14342802E-03, -9.35143365E-03, 6.26672081E-01, ]
force_length_stats: {min: 6.26755546E-01, max: 6.26755546E-01, mean: 6.26755546E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.30911354
2 2.00000 2.52440963
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.172E-04; max= 75.792E-04
0.0000 0.0000 0.0000 1 7.57919E-03 kpt; spin; max resid(k); each band:
4.87E-03 7.58E-03 2.91E-03 5.11E-03
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 -0.150000000000
0.000000000000 0.000000000000 0.150000000000
rms dE/dt= 3.6187E+00; max dE/dt= 6.3116E+00; dE/dt below (all hartree)
1 -0.066101226112 -0.062164650794 6.311563486279
2 0.016767334322 0.124864022267 -6.221878129010
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.79376581288500
2 0.00000000000000 0.00000000000000 0.79376581288500
cartesian forces (hartree/bohr) at end:
1 0.00414342802169 0.00935143365305 -0.62667208076446
2 -0.00414342802169 -0.00935143365305 0.62667208076446
frms,max,avg= 3.6185748E-01 6.2667208E-01 2.467E-03 -3.135E-03 -4.484E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 0.21306361756400 0.48087001224481 -32.22477133787287
2 -0.21306361756400 -0.48087001224481 32.22477133787287
frms,max,avg= 1.8607458E+01 3.2224771E+01 1.268E-01 -1.612E-01 -2.306E-01 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t03o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.19977 Average Vxc (hartree)= -0.15793
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.58969 -0.27608 -0.25391 -0.19977
Total charge density [el/Bohr^3]
) Maximum= 2.3441E-01 at reduced coord. 0.0104 0.0104 0.0000
)Next maximum= 2.3440E-01 at reduced coord. 0.0104 0.0000 0.0000
) Minimum= 1.0735E-05 at reduced coord. 0.4583 0.5000 0.1458
)Next minimum= 1.0765E-05 at reduced coord. 0.4583 0.5000 0.1354
Integrated= 8.0000E+00
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 3.73170664283083E+00
hartree : 3.60319739985789E+00
xc : -2.42834547823939E+00
Ewald energy : -3.40312010772530E+00
psp_core : -7.05556410748340E-02
local_psp : -1.15183489403111E+01
non_local_psp : 2.75327525680236E+00
total_energy : -7.33219086785959E+00
total_energy_eV : -1.99519060240114E+02
band_energy : -2.63891570740404E+00
...
===> extra information on forces <===
ewald contribution to reduced grads
1 -0.000000000000 0.000000000000 15.207136974335
2 0.000000000000 -0.000000000000 -15.207136974335
nonlocal contribution to red. grads
1 1.226845900662 0.416222751603 6.622014661560
2 -1.778477980909 -0.633485727984 -6.759685378942
local psp contribution to red. grads
1 -1.240798480978 -0.495385718578 -16.936513169717
2 1.778112664997 0.538473786082 15.878061580631
residual contribution to red. grads
1 -0.052148645796 0.016998316181 1.418925020101
2 0.017132650235 0.219875964169 -0.133117356364
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.24001667E-04 sigma(3 2)= 3.03079632E-05
sigma(2 2)= -6.08499127E-04 sigma(3 1)= 1.18729924E-05
sigma(3 3)= -1.99565740E-03 sigma(2 1)= 1.56412476E-05
-Cartesian components of stress tensor (GPa) [Pressure= 3.1659E+01 GPa]
- sigma(1 1)= -1.83587598E+01 sigma(3 2)= 8.91690912E-01
- sigma(2 2)= -1.79026594E+01 sigma(3 1)= 3.49315437E-01
- sigma(3 3)= -5.87142579E+01 sigma(2 1)= 4.60181314E-01
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 2.80855000E+01
densty 1.20000000E+00
diemac 1.20000000E+01
ecut 1.12000000E+02 Hartree
etotal1 -7.3321908679E+00
etotal2 -7.3321908679E+00
etotal3 -7.3321908679E+00
fcart1 4.1434280217E-03 9.3514336530E-03 -6.2667208076E-01
-4.1434280217E-03 -9.3514336530E-03 6.2667208076E-01
fcart2 4.1434280217E-03 9.3514336530E-03 -6.2667208076E-01
-4.1434280217E-03 -9.3514336530E-03 6.2667208076E-01
fcart3 4.1434280217E-03 9.3514336530E-03 -6.2667208076E-01
-4.1434280217E-03 -9.3514336530E-03 6.2667208076E-01
- fftalg 512
fftcache1 16
fftcache2 1
fftcache3 128
intxc 1
istwfk 1
jdtset 1 2 3
kptopt 0
P mkmem 1
natom 2
nband 4
ndtset 3
ngfft 96 96 96
nkpt 1
nline 2
nstep 2
nsym 1
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000
occopt 0
prtden 0
prtvol 10
prtwf 0
spgroup 1
strten1 -6.2400166687E-04 -6.0849912661E-04 -1.9956573981E-03
3.0307963164E-05 1.1872992364E-05 1.5641247590E-05
strten2 -6.2400166687E-04 -6.0849912661E-04 -1.9956573981E-03
3.0307963164E-05 1.1872992364E-05 1.5641247590E-05
strten3 -6.2400166687E-04 -6.0849912661E-04 -1.9956573981E-03
3.0307963164E-05 1.1872992364E-05 1.5641247590E-05
timopt -1
tolwfr 1.00000000E-22
typat 1 1
xangst 0.0000000000E+00 0.0000000000E+00 -7.9376581289E-01
0.0000000000E+00 0.0000000000E+00 7.9376581289E-01
xcart 0.0000000000E+00 0.0000000000E+00 -1.5000000000E+00
0.0000000000E+00 0.0000000000E+00 1.5000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 -1.5000000000E-01
0.0000000000E+00 0.0000000000E+00 1.5000000000E-01
znucl 14.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
Test the timer :
a combined call timab(*,1,tsec) + timab(*,2,tsec) is
- CPU time = 1.3912E-06 sec, Wall time = 1.3914E-06 sec
- Total cpu time (s,m,h): 5.5 0.09 0.002
- Total wall clock time (s,m,h): 5.6 0.09 0.002
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 5.5, wall_time = 5.6
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 1.517 27.4 1.517 27.2 144 -1.00 1.00 1.00
- xc:pot/=fourdp 0.670 12.1 0.673 12.0 9 -1.00 1.00 1.00
- fourdp 0.638 11.5 0.668 12.0 69 -1.00 0.95 0.95
- stress 0.266 4.8 0.266 4.8 3 -1.00 1.00 1.00
- nonlop(apply) 0.237 4.3 0.237 4.2 144 -1.00 1.00 1.00
- ewald 0.168 3.0 0.168 3.0 3 -1.00 1.00 1.00
- fourwf%(den) 0.152 2.7 0.152 2.7 24 -1.00 1.00 1.00
- timing timab 0.120 2.2 0.120 2.2 12 -1.00 1.00 1.00
- forces 0.098 1.8 0.098 1.7 3 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.088 1.6 0.088 1.6 3 -1.00 1.00 1.00
- get_dtsets_pspheads 0.078 1.4 0.078 1.4 1 -1.00 1.00 1.00
- projbd 0.077 1.4 0.077 1.4 192 -1.00 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 0.048 0.9 0.047 0.8 -1 -1.00 1.01 1.01
- nonlop(forstr) 0.046 0.8 0.046 0.8 12 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.034 0.6 0.034 0.6 -1 -1.00 1.00 1.00
- abinit(outvars) 0.028 0.5 0.028 0.5 1 -1.00 1.00 1.00
- mkffnl 0.021 0.4 0.021 0.4 9 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.018 0.3 0.018 0.3 1 -1.00 1.00 1.00
- newkpt(excl. rwwf ) 0.017 0.3 0.017 0.3 -1 -1.00 1.00 1.00
- abinit(after driver) 0.016 0.3 0.016 0.3 1 -1.00 1.00 1.00
- abinit(init,iofn1,herald) 0.007 0.1 0.007 0.1 1 -1.00 0.95 0.95
- vtowfk(contrib) 0.005 0.1 0.005 0.1 6 -1.00 1.00 1.00
- scfcv-scprqt 0.002 0.0 0.002 0.0 6 -1.00 1.00 1.00
- kpgsph 0.002 0.0 0.002 0.0 6 -1.00 1.00 1.00
- pspini 0.001 0.0 0.001 0.0 3 -1.00 1.00 1.00
- vtowfk (1) 0.000 0.0 0.000 0.0 6 -1.00 1.01 1.01
- inwffil(excl. calls) 0.000 0.0 0.000 0.0 3 -1.00 1.16 1.16
- others (133) 0.000 0.0 0.000 0.0 -1 -1.00 0.00 0.00
-<END_TIMER>
-
- subtotal 4.355 78.6 4.389 78.6 0.99 0.99
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 5.5, wall_time = 5.6
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 1.517 27.4 1.517 27.2 144 -1.00 1.00 1.00
- xc:pot/=fourdp 0.670 12.1 0.673 12.0 9 -1.00 1.00 1.00
- fourdp 0.638 11.5 0.668 12.0 69 -1.00 0.95 0.95
- stress 0.266 4.8 0.266 4.8 3 -1.00 1.00 1.00
- nonlop(apply) 0.237 4.3 0.237 4.2 144 -1.00 1.00 1.00
- ewald 0.168 3.0 0.168 3.0 3 -1.00 1.00 1.00
- fourwf%(den) 0.152 2.7 0.152 2.7 24 -1.00 1.00 1.00
- timing timab 0.120 2.2 0.120 2.2 12 -1.00 1.00 1.00
- forces 0.098 1.8 0.098 1.7 3 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.088 1.6 0.088 1.6 3 -1.00 1.00 1.00
- get_dtsets_pspheads 0.078 1.4 0.078 1.4 1 -1.00 1.00 1.00
- projbd 0.077 1.4 0.077 1.4 192 -1.00 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 0.048 0.9 0.047 0.8 -1 -1.00 1.01 1.01
- nonlop(forstr) 0.046 0.8 0.046 0.8 12 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.034 0.6 0.034 0.6 -1 -1.00 1.00 1.00
- abinit(outvars) 0.028 0.5 0.028 0.5 1 -1.00 1.00 1.00
- mkffnl 0.021 0.4 0.021 0.4 9 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.018 0.3 0.018 0.3 1 -1.00 1.00 1.00
- newkpt(excl. rwwf ) 0.017 0.3 0.017 0.3 -1 -1.00 1.00 1.00
- abinit(after driver) 0.016 0.3 0.016 0.3 1 -1.00 1.00 1.00
- abinit(init,iofn1,herald) 0.007 0.1 0.007 0.1 1 -1.00 0.95 0.95
- vtowfk(contrib) 0.005 0.1 0.005 0.1 6 -1.00 1.00 1.00
- scfcv-scprqt 0.002 0.0 0.002 0.0 6 -1.00 1.00 1.00
- kpgsph 0.002 0.0 0.002 0.0 6 -1.00 1.00 1.00
- pspini 0.001 0.0 0.001 0.0 3 -1.00 1.00 1.00
- vtowfk (1) 0.000 0.0 0.000 0.0 6 -1.00 1.01 1.01
- inwffil(excl. calls) 0.000 0.0 0.000 0.0 3 -1.00 1.16 1.16
- others (133) 0.000 0.0 0.000 0.0 -1 -1.00 0.00 0.00
-<END_TIMER>
- subtotal 4.355 78.6 4.389 78.6 0.99 0.99
Partitioning of abinit
- abinit 5.538 100.0 5.586 100.0 1 0.99 0.99
- abinit(init,iofn1,herald) 0.007 0.1 0.007 0.1 1 0.95 0.95
- get_dtsets_pspheads 0.078 1.4 0.078 1.4 1 1.00 1.00
- abinit(outvars) 0.028 0.5 0.028 0.5 1 1.00 1.00
- abinit(chkinp,chkvars) 0.018 0.3 0.018 0.3 1 1.00 1.00
- driver 5.266 95.1 5.314 95.1 1 0.99 0.99
- abinit(after driver) 0.016 0.3 0.016 0.3 1 1.00 1.00
- timing timab 0.120 2.2 0.120 2.2 12 1.00 1.00
- (other) 0.004 0.1 0.004 0.1 -1 1.00 1.00
- subtotal 5.538 100.0 5.586 100.0 0.99 0.99
Partitioning of driver
- driver 5.266 95.1 5.314 95.1 1 0.99 0.99
- (other) 5.265 95.1 5.313 95.1 -1 0.99 0.99
- subtotal 5.266 95.1 5.314 95.1 0.99 0.99
Partitioning of gstateimg+gstate
- gstateimg 5.265 95.1 5.312 95.1 3 0.99 0.99
- gstate(1) 0.020 0.4 0.020 0.4 6 1.00 1.00
- gstate(init rhor rhog) 0.222 4.0 0.252 4.5 3 0.88 0.88
- gstate(...scfcv) 4.980 89.9 4.997 89.5 3 1.00 1.00
- gstate(clnup1) 0.040 0.7 0.040 0.7 3 0.98 0.98
- gstate(DDB) 0.001 0.0 0.001 0.0 3 1.00 1.00
- subtotal 5.265 95.1 5.312 95.1 0.99 0.99
Partitioning of scfcv_core
- scfcv_core 4.980 89.9 4.997 89.5 3 1.00 1.00
- scfcv_core(before nstep loop) 0.014 0.3 0.014 0.3 3 1.00 1.00
- scfcv_core(setvtr) 0.798 14.4 0.798 14.3 6 1.00 1.00
- scfcv_core(vtorho(f)) 2.435 44.0 2.436 43.6 6 1.00 1.00
- scfcv-scprqt 0.002 0.0 0.002 0.0 6 1.00 1.00
- scfcv_core(rhotov) 0.826 14.9 0.828 14.8 6 1.00 1.00
- scfcv_core(mix pot) 0.330 6.0 0.330 5.9 6 1.00 1.00
- scfcv_core(just after scf) 0.026 0.5 0.026 0.5 3 1.00 1.00
- scfcv_core(afterscfloop) 0.426 7.7 0.426 7.6 3 1.00 1.00
- scfcv_core(outscfcv) 0.120 2.2 0.134 2.4 3 0.90 0.90
- subtotal 4.980 89.9 4.997 89.5 1.00 1.00
Partitioning of rhotov
- rhotov 0.826 14.9 0.828 14.8 6 1.00 1.00
- rhotov(rhotoxc) 0.648 11.7 0.650 11.6 6 1.00 1.00
- rhotov(dotprod_vn) 0.010 0.2 0.010 0.2 6 1.00 1.00
- rhotov(other) 0.069 1.2 0.069 1.2 6 1.00 1.00
- (other) 0.099 1.8 0.099 1.8 -1 1.00 1.00
- subtotal 0.826 14.9 0.828 14.8 1.00 1.00
Partitioning of vtorho
- vtorho 2.435 44.0 2.436 43.6 6 1.00 1.00
- vtorho(bef. spin loop) 0.005 0.1 0.005 0.1 6 1.00 1.00
- vtorho(bef. kpt loop) 0.012 0.2 0.012 0.2 6 1.00 1.00
- vtorho(bef. vtowfk) 0.039 0.7 0.039 0.7 6 1.00 1.00
- vtowfk 2.254 40.7 2.254 40.4 6 1.00 1.00
- vtorho(aft. kpt loop) 0.022 0.4 0.022 0.4 6 1.00 1.00
- vtorho(mkrho 2) 0.103 1.9 0.103 1.8 12 1.00 1.00
- subtotal 2.435 44.0 2.436 43.6 1.00 1.00
Partitioning of vtowfk
- vtowfk 2.254 40.7 2.254 40.4 6 1.00 1.00
- cgwf 2.062 37.2 2.062 36.9 12 1.00 1.00
- vtowfk(subdiago) 0.007 0.1 0.007 0.1 12 1.00 1.00
- vtowfk(pw_orthon) 0.020 0.4 0.020 0.3 12 1.00 1.00
- vtowfk(2) 0.007 0.1 0.007 0.1 -1 1.00 1.00
- fourwf%vtowfk 0.152 2.7 0.152 2.7 24 1.00 1.00
- vtowfk(3) 0.005 0.1 0.005 0.1 -1 1.00 1.00
- subtotal 2.254 40.7 2.254 40.4 1.00 1.00
Partitioning of cgwf
- cgwf 2.062 37.2 2.062 36.9 12 1.00 1.00
- getghc%cgwf 1.801 32.5 1.801 32.2 144 1.00 1.00
- cgwf-O(npw) 0.184 3.3 0.184 3.3 -1 1.00 1.00
- projbd%cgwf 0.077 1.4 0.077 1.4 192 1.00 1.00
- subtotal 2.062 37.2 2.062 36.9 1.00 1.00
Partitioning of getghc
- getghc 1.801 32.5 1.801 32.2 144 1.00 1.00
- fourwf%getghc 1.517 27.4 1.517 27.2 144 1.00 1.00
- nonlop%getghc 0.237 4.3 0.237 4.2 144 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 0.048 0.9 0.047 0.8 -1 1.01 1.01
- subtotal 1.801 32.5 1.801 32.2 1.00 1.00
Partitioning of fourwf (upwards partitioning)
- fourwf 1.669 30.1 1.669 29.9 168 1.00 1.00
- fourwf%getghc 1.517 27.4 1.517 27.2 144 1.00 1.00
- fourwf%vtowfk 0.152 2.7 0.152 2.7 24 1.00 1.00
- subtotal 1.669 30.1 1.669 29.9 1.00 1.00
Partitioning of inwffil
- inwffil 0.017 0.3 0.017 0.3 3 1.00 1.00
- inwffil(call newkpt) 0.017 0.3 0.017 0.3 3 1.00 1.00
- subtotal 0.017 0.3 0.017 0.3 1.00 1.00
Partitioning of newkpt
- newkpt 0.017 0.3 0.017 0.3 3 1.00 1.00
- newkpt(call wfconv) 0.016 0.3 0.016 0.3 3 1.00 1.00
- subtotal 0.017 0.3 0.017 0.3 1.00 1.00
Partitioning of newvtr
- newvtr 0.330 6.0 0.330 5.9 6 1.00 1.00
- newvtr(before selection) 0.007 0.1 0.007 0.1 6 1.00 1.00
- newvtr(bef. prcref_PMA) 0.005 0.1 0.005 0.1 6 1.00 1.00
- newvtr(call prcref_PMA) 0.122 2.2 0.122 2.2 6 1.00 1.00
- newvtr(aft. prcref_PMA) 0.186 3.4 0.186 3.3 6 1.00 1.00
- newvtr(mean potential) 0.007 0.1 0.007 0.1 6 1.00 1.00
- (other) 0.004 0.1 0.003 0.1 -1 1.01 1.01
- subtotal 0.330 6.0 0.330 5.9 1.00 1.00
Partitioning of fourdp (upwards partitioning)
- fourdp 0.638 11.5 0.668 12.0 69 0.95 0.95
- fourdp%(other) 0.638 11.5 0.668 12.0 69 0.95 0.95
- subtotal 0.638 11.5 0.668 12.0 0.95 0.95
Partitioning of afterscfloop
- afterscfloop 0.426 7.7 0.426 7.6 3 1.00 1.00
- afterscfloop(forstr) 0.426 7.7 0.426 7.6 3 1.00 1.00
- subtotal 0.426 7.7 0.426 7.6 1.00 1.00
Partitioning of forstr
- forstr 0.426 7.7 0.426 7.6 3 1.00 1.00
- forstr(forstrnps) 0.063 1.1 0.063 1.1 3 1.00 1.00
- forstr(forces) 0.098 1.8 0.098 1.7 3 1.00 1.00
- forstr(stress) 0.266 4.8 0.266 4.8 3 1.00 1.00
- subtotal 0.426 7.7 0.426 7.6 1.00 1.00
Partitioning of forstrnps
- forstrnps 0.063 1.1 0.063 1.1 3 1.00 1.00
- forstrnps(bef.loop band) 0.011 0.2 0.011 0.2 3 1.00 1.00
- forstrnps(nonlop+prep_ba 0.046 0.8 0.046 0.8 12 1.00 1.00
- forstrnps(kinetic contr) 0.005 0.1 0.005 0.1 12 1.00 1.00
- subtotal 0.063 1.1 0.063 1.1 1.00 1.00
Partitioning of outscfcv
- outscfcv 0.120 2.2 0.134 2.4 3 0.90 0.90
- outscfcv(output GSR) 0.116 2.1 0.130 2.3 3 0.89 0.89
- outscfcv(calcdenmagsph) 0.003 0.0 0.003 0.0 3 1.00 1.00
- subtotal 0.120 2.2 0.134 2.4 0.90 0.90
-
-Synchronisation (=leave_test) and MPI calls
- communic.MPI 0.000 0.0 0.000 0.0 250 1.45 1.45
-
- forstrnps:synchr 0.000 0.0 0.000 0.0 6 0.99 0.99
- subtotal 0.000 0.0 0.000 0.0 0.99 0.99
Additional information
- timana(1) 0.000 0.0 0.000 0.0 1 1.01 1.01
- total timab 0.123 2.2 0.123 2.2 88163 1.00 1.00
- fourwf 1.669 30.1 1.669 29.9 168 1.00 1.00
- mklocl(2) 0.056 1.0 0.056 1.0 3 1.00 1.00
- nonlop(forstr) 0.046 0.8 0.046 0.8 12 1.00 1.00
- nonlop(total) 0.283 5.1 0.283 5.1 156 1.00 1.00
- xc:fourdp 0.295 5.3 0.295 5.3 36 1.00 1.00
timana : in multi dataset mode, the more detailed analysis is not done.
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 5.5 wall= 5.6
================================================================================
Calculation completed.
.Delivered 10 WARNINGs and 14 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5.5 wall= 5.6
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