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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 19h29 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI4/mpiio_t42_MPI4/t42.abi
- output file -> t42_MPI4.abo
- root for input files -> t42_MPI4i
- root for output files -> t42_MPI4o
Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 12 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 12 mpssoang = 1 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 3 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 1
mpw = 45 nfft = 1728 nkpt = 1
================================================================================
P This job should need less than 1.637 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.016 Mbytes ; DEN or POT disk file : 0.015 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 --------
- iomode 1
acell 7.1287592924E+00 7.1287592924E+00 7.1287592924E+00 Bohr
amu 4.00260200E+00
boxcutmin 1.00000000E+00
chkprim 0
densfor_pred 0
dtion 5.00000000E+01
ecut 5.00000000E+00 Hartree
enunit 2
- fftalg 401
ionmov 12
istwfk 1
kptopt 0
mdtemp 1.50000000E+06 1.50000000E+06
P mkmem 1
natom 4
nband 20
ngfft 12 12 12
nkpt 1
nline 5
- npband 4
nstep 20
nsym 1
ntime 2
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occopt 3
ortalg -2
paral_kgb 1
prtwf 0
recnpath 100
recnrec 50
recptrott 10
rectolden 1.00000000E-02
spgroup 1
tfkinfunc 2
timopt -1
toldfe 1.00000000E-20 Hartree
tsmear 3.16682970E+00 Hartree
typat 1 1 1 1
useylm 1
wfoptalg 114
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.8861884715E+00 1.8861884715E+00 0.0000000000E+00
1.8861884715E+00 0.0000000000E+00 1.8861884715E+00
0.0000000000E+00 1.8861884715E+00 1.8861884715E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.5643796462E+00 3.5643796462E+00 0.0000000000E+00
3.5643796462E+00 0.0000000000E+00 3.5643796462E+00
0.0000000000E+00 3.5643796462E+00 3.5643796462E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
znucl 2.00000
================================================================================
chkinp: Checking input parameters for consistency.
=== RECURSION METHOD ===========================================================
fine grid = 12 12 12
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 4, nkpt: 1, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 45, }
cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.16682970E+00, }
meta: {optdriver: 0, ionmov: 12, optcell: 0, iscf: 7, paral_kgb: 1, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.1287593 0.0000000 0.0000000 G(1)= 0.1402769 0.0000000 0.0000000
R(2)= 0.0000000 7.1287593 0.0000000 G(2)= 0.0000000 0.1402769 0.0000000
R(3)= 0.0000000 0.0000000 7.1287593 G(3)= 0.0000000 0.0000000 0.1402769
Unit cell volume ucvol= 3.6227791E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 5.000 => boxcut(ratio)= 1.67231
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/2he.2.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/2he.2.hgh
- Hartwigsen-Goedecker-Hutter psp for He, from PRB58, 3641 (1998)
- 2.00000 2.00000 10605 znucl, zion, pspdat
3 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2000000
cc1 = -9.1120230; cc2 = 1.6983680; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.0000000; h11s= 0.0000000; h22s= 0.0000000; h33s= 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= -0.00346443
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
-1.10861917E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 0.000 0.000
================================================================================
=== [ionmov=12] Isokinetic ensemble molecular dynamics
================================================================================
--- Iteration: (1/2) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 5, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.0110343997157 -8.011E+00 0.000E+00 2.286E+01
ETOT 2 -8.2709348185378 -2.599E-01 0.000E+00 9.214E-01
ETOT 3 -8.3276800890831 -5.675E-02 0.000E+00 1.017E-02
ETOT 4 -187.00373028268 -1.787E+02 0.000E+00 1.537E-05
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 1, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : -2.97966229142956E-01
hartree : 1.97507376761192E-02
xc : -2.02411289954251E+00
Ewald energy : -5.14520060060964E+00
psp_core : -3.06013460762681E-04
local_psp : -1.18088104909080E+00
non_local_psp : 0.00000000000000E+00
internal : -8.62871605417055E+00
'-kT*entropy' : -1.78375014228514E+02
total_energy : -1.87003730282684E+02
total_energy_eV : -5.08863028797403E+03
band_energy : -4.07557102960272E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.06959949E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.06959949E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.06959949E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 20 was not enough SCF cycles to converge;
maximum energy difference= 1.787E+02 exceeds toldfe= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.1287593, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.1287593, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.1287593, ]
lattice_lengths: [ 7.12876, 7.12876, 7.12876, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.6227791E+02
convergence: {deltae: -1.787E+02, res2: 1.537E-05, residm: 0.000E+00, diffor: null, }
etotal : -1.87003730E+02
entropy : 0.00000000E+00
fermie : -1.95887828E+01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.06959949E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.06959949E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.06959949E-03, ]
pressure_GPa: -2.3742E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, He]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, He]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, He]
cartesian_forces: # hartree/bohr
- [ 5.44254785E-15, -6.36356376E-16, 7.36412348E-17, ]
- [ -2.25292564E-15, -1.01469190E-15, 2.16487242E-15, ]
- [ 1.75335195E-15, 7.89752629E-16, -5.03734761E-17, ]
- [ -4.94297417E-15, 8.61295644E-16, -2.18814018E-15, ]
force_length_stats: {min: 1.92366571E-15, max: 5.48011857E-15, mean: 4.04068024E-15, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.88596526
2 2.00000 0.88596526
3 2.00000 0.88596526
4 2.00000 0.88596526
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.56437964620509E+00 3.56437964620509E+00 0.00000000000000E+00
3.56437964620509E+00 0.00000000000000E+00 3.56437964620509E+00
0.00000000000000E+00 3.56437964620509E+00 3.56437964620509E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.00000000000000E-01 5.00000000000000E-01 0.00000000000000E+00
5.00000000000000E-01 0.00000000000000E+00 5.00000000000000E-01
0.00000000000000E+00 5.00000000000000E-01 5.00000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.44255E-15 2.49143E-15 (free atoms)
5.44254785163758E-15 -6.36356376114058E-16 7.36412347824085E-17
-2.25292563595885E-15 -1.01469189626080E-15 2.16487241709795E-15
1.75335195157625E-15 7.89752628714667E-16 -5.03734760993728E-17
-4.94297416725498E-15 8.61295643660192E-16 -2.18814017578099E-15
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.87986135717485E-14 4.53643142950756E-15 -5.24970636759655E-16
1.60605645624508E-14 7.23349428440249E-15 -1.54328543602695E-14
-1.24992240176647E-14 -5.62995639065505E-15 3.59100385834406E-16
3.52372730269624E-14 -6.13996932325500E-15 1.55987246111948E-14
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
Total energy (etotal) [Ha]= -1.87003730282684E+02
--- Iteration: (2/2) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 20, nline: 5, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.3903988249771 -7.390E+00 0.000E+00 4.131E+00
ETOT 2 -7.3686089757631 2.179E-02 0.000E+00 8.918E-01
ETOT 3 -185.40042108434 -1.780E+02 0.000E+00 2.590E-02
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 2, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.21922471149067E-02
hartree : 5.64283135765589E-02
xc : -2.03106808432324E+00
Ewald energy : -3.68424126905121E+00
psp_core : -3.06013460762681E-04
local_psp : -1.68164512077486E+00
non_local_psp : 0.00000000000000E+00
internal : -7.31863992691859E+00
'-kT*entropy' : -1.78081781157417E+02
total_energy : -1.85400421084335E+02
total_energy_eV : -5.04500202593149E+03
band_energy : -4.19623804309642E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.08010824E-02 sigma(3 2)= -4.16829714E-04
sigma(2 2)= 3.52655872E-03 sigma(3 1)= -1.43487428E-04
sigma(3 3)= 5.37121720E-03 sigma(2 1)= 6.99304905E-05
scprqt: WARNING -
nstep= 20 was not enough SCF cycles to converge;
maximum energy difference= 1.780E+02 exceeds toldfe= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.1287593, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.1287593, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.1287593, ]
lattice_lengths: [ 7.12876, 7.12876, 7.12876, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.6227791E+02
convergence: {deltae: -1.780E+02, res2: 2.590E-02, residm: 0.000E+00, diffor: null, }
etotal : -1.85400421E+02
entropy : 0.00000000E+00
fermie : -1.96153908E+01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.08010824E-02, 6.99304905E-05, -1.43487428E-04, ]
- [ 6.99304905E-05, 3.52655872E-03, -4.16829714E-04, ]
- [ -1.43487428E-04, -4.16829714E-04, 5.37121720E-03, ]
pressure_GPa: -1.9319E+02
xred :
- [ -1.2278E-01, -1.8973E-01, -2.5246E-02, He]
- [ 5.5879E-01, 4.3253E-01, 1.5898E-01, He]
- [ 7.5894E-01, 2.0115E-02, 4.5068E-01, He]
- [ -1.9495E-01, 7.3709E-01, 4.1559E-01, He]
cartesian_forces: # hartree/bohr
- [ 1.88855927E-01, 5.52570982E-02, -2.02065360E-01, ]
- [ -2.56682919E-01, -1.54635857E-01, -1.26221051E-01, ]
- [ -1.18553049E-01, 7.03180229E-01, 1.90000341E-01, ]
- [ 1.86380040E-01, -6.03801471E-01, 1.38286070E-01, ]
force_length_stats: {min: 2.82046659E-01, max: 7.37981971E-01, mean: 4.98014302E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.88138063
2 2.00000 0.85370047
3 2.00000 0.94736804
4 2.00000 1.00252229
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-8.75255673588425E-01 -1.35256271699809E+00 -1.79974125815830E-01
3.98345282663147E+00 3.08339347397487E+00 1.13329544145991E+00
5.41030540617536E+00 1.43393826610088E-01 3.21276328454710E+00
-1.38974326680821E+00 5.25453470882332E+00 2.96267469221900E+00
Reduced coordinates (xred)
-1.22778121365423E-01 -1.89733256730682E-01 -2.52462060273860E-02
5.58786271668978E-01 4.32528767980382E-01 1.58975130871161E-01
7.58940677368021E-01 2.01148363590780E-02 4.50676359344557E-01
-1.94948827671575E-01 7.37089652391223E-01 4.15594715811668E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.03180E-01 3.09345E-01 (free atoms)
1.88855926943877E-01 5.52570982129619E-02 -2.02065360117765E-01
-2.56682918558585E-01 -1.54635856500698E-01 -1.26221050564341E-01
-1.18553048608314E-01 7.03180229321706E-01 1.90000340759541E-01
1.86380040223021E-01 -6.03801471033970E-01 1.38286069922566E-01
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.34630844412791E+00 -3.93914552357274E-01 1.44047531361373E+00
1.82983074087748E+00 1.10236179896916E+00 8.99799487108323E-01
8.45136146910072E-01 -5.01280259401624E+00 -1.35446669475068E+00
-1.32865844365965E+00 4.30435534740435E+00 -9.85808105971374E-01
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 3.69185E-02 2.08334E-02 (free atoms)
-1.75051134717685E-02 -2.70512543399619E-02 -3.59948251631660E-03
8.38146360852743E-03 -9.61972344460440E-03 2.26659088291983E-02
3.69185151994053E-02 2.86787653220175E-03 -7.03232723315978E-03
-2.77948653361642E-02 3.38031012523645E-02 -1.20340990797219E-02
Kinetic energy of ions (ekin) [Ha]= 1.90008925183712E+01
Total energy (etotal) [Ha]= -1.85400421084335E+02
Difference of energy with previous step (new-old):
Absolute (Ha)= 1.60331E+00
Relative = 8.61059E-03
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
reduced coordinates (array xred) for 4 atoms
-0.122778121365 -0.189733256731 -0.025246206027
0.558786271669 0.432528767980 0.158975130871
0.758940677368 0.020114836359 0.450676359345
-0.194948827672 0.737089652391 0.415594715812
rms dE/dt= 2.2054E+00; max dE/dt= 4.3126E+00; dE/dt below (all hartree)
1 -1.376470797961 -0.385674352925 1.412513690722
2 1.799668387044 1.110601998401 0.871837864216
3 0.814973793076 -5.004562394584 -1.382428317643
4 -1.358820797493 4.312595546836 -1.013769728863
cartesian coordinates (angstrom) at end:
1 -0.46316535415208 -0.71574536302396 -0.09523820551765
2 2.10795244734678 1.63166155154265 0.59971411821953
3 2.86301031245926 0.07588074489456 1.70012110677708
4 -0.73542046258632 2.78058000965439 1.56777992358869
cartesian forces (hartree/bohr) at end:
1 0.18885592694388 0.05525709821296 -0.20206536011777
2 -0.25668291855859 -0.15463585650070 -0.12622105056434
3 -0.11855304860831 0.70318022932171 0.19000034075954
4 0.18638004022302 -0.60380147103397 0.13828606992257
frms,max,avg= 3.0934536E-01 7.0318023E-01 4.231E-03 -1.156E-03 3.922E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 9.71136140953422 2.84143399612589 -10.39061771693535
2 -13.19916525848421 -7.95169478476270 -6.49054683830853
3 -6.09624235716758 36.15897818770377 9.77020952908132
4 9.58404620611757 -31.04871739906696 7.11095502616256
frms,max,avg= 1.5907177E+01 3.6158978E+01 2.176E-01 -5.944E-02 2.017E-01 e/A
length scales= 7.128759292410 7.128759292410 7.128759292410 bohr
= 3.772376943068 3.772376943068 3.772376943068 angstroms
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 2, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.21922471149067E-02
hartree : 5.64283135765589E-02
xc : -2.03106808432324E+00
Ewald energy : -3.68424126905121E+00
psp_core : -3.06013460762681E-04
local_psp : -1.68164512077486E+00
non_local_psp : 0.00000000000000E+00
internal : -7.31863992691859E+00
'-kT*entropy' : -1.78081781157417E+02
total_energy : -1.85400421084335E+02
total_energy_eV : -5.04500202593149E+03
band_energy : -4.19623804309642E+00
...
rms coord change= 1.4612E-01 atom, delta coord (reduced):
1 -0.122778121365 -0.189733256731 -0.025246206027
2 0.058786271669 -0.067471232020 0.158975130871
3 0.258940677368 0.020114836359 -0.049323640655
4 -0.194948827672 0.237089652391 -0.084405284188
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.08010824E-02 sigma(3 2)= -4.16829714E-04
sigma(2 2)= 3.52655872E-03 sigma(3 1)= -1.43487428E-04
sigma(3 3)= 5.37121720E-03 sigma(2 1)= 6.99304905E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.9319E+02 GPa]
- sigma(1 1)= 3.17778762E+02 sigma(3 2)= -1.22635515E+01
- sigma(2 2)= 1.03754922E+02 sigma(3 1)= -4.22154518E+00
- sigma(3 3)= 1.58026639E+02 sigma(2 1)= 2.05742572E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode 1
acell 7.1287592924E+00 7.1287592924E+00 7.1287592924E+00 Bohr
amu 4.00260200E+00
boxcutmin 1.00000000E+00
chkprim 0
densfor_pred 0
dtion 5.00000000E+01
ecut 5.00000000E+00 Hartree
enunit 2
etotal -1.8540042108E+02
fcart 1.8885592694E-01 5.5257098213E-02 -2.0206536012E-01
-2.5668291856E-01 -1.5463585650E-01 -1.2622105056E-01
-1.1855304861E-01 7.0318022932E-01 1.9000034076E-01
1.8638004022E-01 -6.0380147103E-01 1.3828606992E-01
- fftalg 401
ionmov 12
istwfk 1
kptopt 0
mdtemp 1.50000000E+06 1.50000000E+06
P mkmem 1
natom 4
nband 20
ngfft 12 12 12
nkpt 1
nline 5
- npband 4
nstep 20
nsym 1
ntime 2
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occopt 3
ortalg -2
paral_kgb 1
prtwf 0
recnpath 100
recnrec 50
recptrott 10
rectolden 1.00000000E-02
spgroup 1
strten 1.0801082416E-02 3.5265587161E-03 5.3712171989E-03
-4.1682971416E-04 -1.4348742850E-04 6.9930490531E-05
tfkinfunc 2
timopt -1
toldfe 1.00000000E-20 Hartree
tsmear 3.16682970E+00 Hartree
typat 1 1 1 1
useylm 1
vel -1.7505113472E-02 -2.7051254340E-02 -3.5994825163E-03
8.3814636085E-03 -9.6197234446E-03 2.2665908829E-02
3.6918515199E-02 2.8678765322E-03 -7.0323272332E-03
-2.7794865336E-02 3.3803101252E-02 -1.2034099080E-02
wfoptalg 114
xangst -4.6316535415E-01 -7.1574536302E-01 -9.5238205518E-02
2.1079524473E+00 1.6316615515E+00 5.9971411822E-01
2.8630103125E+00 7.5880744895E-02 1.7001211068E+00
-7.3542046259E-01 2.7805800097E+00 1.5677799236E+00
xcart -8.7525567359E-01 -1.3525627170E+00 -1.7997412582E-01
3.9834528266E+00 3.0833934740E+00 1.1332954415E+00
5.4103054062E+00 1.4339382661E-01 3.2127632845E+00
-1.3897432668E+00 5.2545347088E+00 2.9626746922E+00
xred -1.2277812137E-01 -1.8973325673E-01 -2.5246206027E-02
5.5878627167E-01 4.3252876798E-01 1.5897513087E-01
7.5894067737E-01 2.0114836359E-02 4.5067635934E-01
-1.9494882767E-01 7.3708965239E-01 4.1559471581E-01
znucl 2.00000
================================================================================
Test the timer :
a combined call timab(*,1,tsec) + timab(*,2,tsec) is
- CPU time = 1.3651E-06 sec, Wall time = 1.3652E-06 sec
- Total cpu time (s,m,h): 7.3 0.12 0.002
- Total wall clock time (s,m,h): 16.0 0.27 0.004
-
- 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 = 4, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 1.6, wall_time = 4.0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourdp 0.576 7.9 0.577 3.6 24222 -1.00 1.00 1.00
- ewald 0.172 2.4 0.172 1.1 2 -1.00 1.00 1.00
- timing timab 0.118 1.6 0.118 0.7 12 -1.00 1.00 1.00
- stress 0.097 1.3 0.097 0.6 2 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.096 1.3 0.097 0.6 2 -1.00 1.00 1.00
- get_dtsets_pspheads 0.036 0.5 0.036 0.2 1 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.023 0.3 0.023 0.1 1 -1.00 1.00 1.00
- abinit(outvars) 0.022 0.3 0.025 0.2 1 -1.00 0.91 0.91
- abinit(after driver) 0.017 0.2 0.020 0.1 1 -1.00 0.88 0.88
- abinit(init,iofn1,herald) 0.007 0.1 0.066 0.4 1 -1.00 0.10 0.10
- xc:pot/=fourdp 0.001 0.0 0.001 0.0 9 -1.00 1.00 1.00
- pspini 0.000 0.0 0.000 0.0 1 -1.00 1.00 1.00
- scfcv-scprqt 0.000 0.0 0.000 0.0 7 -1.00 0.98 0.98
- forces 0.000 0.0 0.000 0.0 2 -1.00 1.00 1.00
- others (146) 0.000 0.0 0.000 0.0 -1 -1.00 1.08 1.08
-<END_TIMER>
-
- subtotal 1.165 15.9 1.231 7.7 0.95 0.95
- 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 = 4, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 7.3, wall_time = 16.0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourdp 2.300 31.5 2.307 14.4 96888 -1.00 1.00 1.00
- ewald 0.663 9.1 0.663 4.1 8 -1.00 1.00 1.00
- timing timab 0.474 6.5 0.474 3.0 48 -1.00 1.00 1.00
- stress 0.388 5.3 0.388 2.4 8 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.386 5.3 0.387 2.4 8 -1.00 1.00 1.00
- abinit(init,iofn1,herald) 0.205 2.8 0.265 1.7 4 -1.00 0.77 0.77
- abinit(chkinp,chkvars) 0.143 2.0 0.143 0.9 4 -1.00 1.00 1.00
- get_dtsets_pspheads 0.142 1.9 0.142 0.9 4 -1.00 1.00 1.00
- abinit(outvars) 0.032 0.4 0.034 0.2 4 -1.00 0.93 0.93
- abinit(after driver) 0.018 0.2 0.020 0.1 4 -1.00 0.89 0.89
- xc:pot/=fourdp 0.002 0.0 0.002 0.0 36 -1.00 1.00 1.00
- pspini 0.001 0.0 0.001 0.0 4 -1.00 0.99 0.99
- scfcv-scprqt 0.001 0.0 0.001 0.0 28 -1.00 0.99 0.99
- forces 0.001 0.0 0.001 0.0 8 -1.00 1.00 1.00
- kpgsph 0.000 0.0 0.000 0.0 4 -1.00 1.17 1.17
- others (145) 0.000 0.0 0.000 0.0 -1 -1.00 0.00 0.00
-<END_TIMER>
- subtotal 4.756 65.1 4.828 30.2 0.99 0.99
Partitioning of abinit
- abinit 7.308 100.0 16.000 100.0 4 0.46 0.46
- abinit(init,iofn1,herald) 0.205 2.8 0.265 1.7 4 0.77 0.77
- get_dtsets_pspheads 0.142 1.9 0.142 0.9 4 1.00 1.00
- abinit(outvars) 0.032 0.4 0.034 0.2 4 0.93 0.93
- abinit(chkinp,chkvars) 0.143 2.0 0.143 0.9 4 1.00 1.00
- driver 6.270 85.8 14.897 93.1 4 0.42 0.42
- abinit(after driver) 0.018 0.2 0.020 0.1 4 0.89 0.89
- timing timab 0.474 6.5 0.474 3.0 48 1.00 1.00
- (other) 0.024 0.3 0.025 0.2 -1 0.97 0.97
- subtotal 7.308 100.0 16.000 100.0 0.46 0.46
Partitioning of driver
- driver 6.270 85.8 14.897 93.1 4 0.42 0.42
- (other) 6.269 85.8 14.896 93.1 -1 0.42 0.42
- subtotal 6.270 85.8 14.897 93.1 0.42 0.42
Partitioning of gstateimg+gstate
- gstateimg 6.268 85.8 14.895 93.1 4 0.42 0.42
- gstate(1) 0.002 0.0 1.877 11.7 8 0.00 0.00
- gstate(...scfcv) 5.705 78.1 12.456 77.9 4 0.46 0.46
- gstate(prtwf) 0.556 7.6 0.556 3.5 4 1.00 1.00
- subtotal 6.268 85.8 14.895 93.1 0.42 0.42
Partitioning of scfcv_core
- scfcv_core 5.700 78.0 12.451 77.8 8 0.46 0.46
- scfcv_core(setvtr) 0.668 9.1 0.668 4.2 28 1.00 1.00
- scfcv_core(vtorho(f)) 4.572 62.6 10.994 68.7 28 0.42 0.42
- scfcv_core(rhotov) 0.004 0.1 0.004 0.0 28 1.00 1.00
- scfcv_core(afterscfloop) 0.389 5.3 0.389 2.4 8 1.00 1.00
- scfcv_core(outscfcv) 0.061 0.8 0.391 2.4 8 0.16 0.16
- subtotal 5.700 78.0 12.451 77.8 0.46 0.46
Partitioning of rhotov
- rhotov 0.004 0.1 0.004 0.0 28 1.00 1.00
- subtotal 0.004 0.1 0.004 0.0 1.00 1.00
Partitioning of newvtr
- newvtr 0.002 0.0 0.002 0.0 20 1.00 1.00
- subtotal 0.002 0.0 0.002 0.0 1.00 1.00
Partitioning of fourdp (upwards partitioning)
- fourdp 2.300 31.5 2.307 14.4 96888 1.00 1.00
- fourdp%(other) 0.004 0.0 0.004 0.0 120 1.00 1.00
- fourdp%rec%rho 2.297 31.4 2.303 14.4 96768 1.00 1.00
- subtotal 2.300 31.5 2.307 14.4 1.00 1.00
Partitioning of afterscfloop
- afterscfloop 0.389 5.3 0.389 2.4 8 1.00 1.00
- afterscfloop(forstr) 0.388 5.3 0.389 2.4 8 1.00 1.00
- subtotal 0.389 5.3 0.389 2.4 1.00 1.00
Partitioning of forstr
- forstr 0.388 5.3 0.389 2.4 8 1.00 1.00
- forstr(stress) 0.388 5.3 0.388 2.4 8 1.00 1.00
- subtotal 0.388 5.3 0.389 2.4 1.00 1.00
Partitioning of outscfcv
- outscfcv 0.061 0.8 0.391 2.4 8 0.16 0.16
- outscfcv(output GSR) 0.060 0.8 0.390 2.4 8 0.15 0.15
- subtotal 0.061 0.8 0.391 2.4 0.16 0.16
-
-Synchronisation (=leave_test) and MPI calls
- communic.MPI 0.000 0.0 0.000 0.0 52 1.04 1.04
-
- subtotal 0.000 0.0 0.000 0.0 0.00 0.00
Additional information
- timana(1) 0.000 0.0 0.000 0.0 4 0.99 0.99
- total timab 0.791 10.8 0.791 4.9 577602 1.00 1.00
- mklocl(2) 0.000 0.0 0.000 0.0 8 1.00 1.00
Detailed analysis of some time consuming routines
tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
(sec) (msec) (microsec)
- fourwf%(pot) 0.000 0
- fourwf%(den) 0.000 0
- fourdp 2.300 96888 0.024 1728 0.014
- nonlop(apply) 0.000 0
- nonlop(forces) 0.000 0
- nonlop(forstr) 0.000 0
- projbd 0.000 0
- xc:pot/=fourdp 0.002 36 0.069 1728 0.040
- RayleighRitz@diago 0.000 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] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
-
- [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= 1.6 wall= 4.0
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 7.4 wall= 16.1
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