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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(sequential 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 : Sat 14 Sep 2024.
- ( at 19h24 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/TestBot_MPI1/seq_tsv5_112/tsv5_112.abi
- output file -> tsv5_112.abo
- root for input files -> tsv5_112i
- root for output files -> tsv5_112o
Symmetries : space group I4 m m (#107); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 36 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 9 mffmem = 1 mkmem = 32
mpw = 2008 nfft = 46656 nkpt = 32
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 50 nfftf = 125000
================================================================================
P This job should need less than 38.050 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 8.826 Mbytes ; DEN or POT disk file : 0.956 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 8.7305347339E+00 8.7305347339E+00 8.7305347339E+00 Bohr
amu 2.29897680E+01 1.89984032E+01
berryopt -1
ecut 4.00000000E+01 Hartree
- fftalg 512
ixc 7
kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
kptopt 3
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.74610695E+01
P mkmem 32
natom 2
nband 9
ngfft 36 36 36
ngfftdg 50 50 50
nkpt 32
nstep 1
nsym 8
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000
pawecutdg 8.00000000E+01 Hartree
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 107
symrel 1 0 0 0 1 0 0 0 1 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 0 -1 1 0 0 1 -1 0 1
toldfe 1.00000000E-12 Hartree
typat 1 2
useylm 1
wtk 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
xangst 5.2917720859E-03 1.0587748851E-19 -1.0587748851E-19
2.3099999903E+00 2.3100000000E+00 2.3100000000E+00
xcart 1.0000000000E-02 2.0007945692E-19 -2.0007945692E-19
4.3652673487E+00 4.3652673670E+00 4.3652673670E+00
xred -1.1454052134E-03 1.1454052134E-03 1.1454052134E-03
5.0000000209E-01 4.9999999791E-01 4.9999999791E-01
znucl 11.00000 9.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 32, mband: 9, nsppol: 1, nspinor: 1, nspden: 1, mpw: 2008, }
cutoff_energies: {ecut: 40.0, pawecutdg: 80.0, }
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 4.3652674 4.3652674 G(1)= -0.1145405 0.1145405 0.1145405
R(2)= 4.3652674 0.0000000 4.3652674 G(2)= 0.1145405 -0.1145405 0.1145405
R(3)= 4.3652674 4.3652674 0.0000000 G(3)= 0.1145405 0.1145405 -0.1145405
Unit cell volume ucvol= 1.6636522E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 40.000 => boxcut(ratio)= 2.04824
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 80.000 => boxcut(ratio)= 2.01237
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/Na.noRSO.9e.pawps
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/Na.noRSO.9e.pawps
- Paw atomic data for element Na - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
- 11.00000 9.00000 20070403 znucl, zion, pspdat
7 7 1 0 432 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.11525214
3 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 432 , AA= 0.14225E-02 BB= 0.15647E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 427 , AA= 0.14225E-02 BB= 0.15647E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 567 , AA= 0.14225E-02 BB= 0.15647E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 3
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/F.noRSO.rc1.4.pawps
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/F.noRSO.rc1.4.pawps
- Paw atomic data for element F - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
- 9.00000 7.00000 20070403 znucl, zion, pspdat
7 7 1 0 443 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.41926478
3 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 443 , AA= 0.17094E-02 BB= 0.15384E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 438 , AA= 0.17094E-02 BB= 0.15384E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 564 , AA= 0.17094E-02 BB= 0.15384E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 3
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
1.36488908E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2006.000 2005.997
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 1, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -76.537711318546 -7.654E+01 6.261E-02 9.418E+03
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.05727 0.05727 0.05727 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase 1.322686445E-02
Ionic phase -5.103086323E-01
Total phase -4.970817678E-01
Remapping in [-1,1] -4.970817678E-01
Polarization -1.506071219E-02 (a.u. of charge)/bohr^2
Polarization -8.616950555E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.05727 -0.05727 0.05727 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase -8.793317526E-03
Ionic phase -4.896913677E-01
Total phase -4.984846853E-01
Remapping in [-1,1] -4.984846853E-01
Polarization -1.510321814E-02 (a.u. of charge)/bohr^2
Polarization -8.641270236E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.05727 0.05727 -0.05727 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase -1.220609393E-02
Ionic phase -4.896913677E-01
Total phase -5.018974617E-01
Remapping in [-1,1] -5.018974617E-01
Polarization -1.520661933E-02 (a.u. of charge)/bohr^2
Polarization -8.700430977E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: -0.551004860E-03 0.267840611E-04 0.116332113E-03
...includes PAW on-site term: 0.187314436E-06 0.000000000E+00 0.000000000E+00
Ionic: -0.256980844E-01 -0.262390621E-01 -0.262390621E-01
Total: -0.262490892E-01 -0.262122780E-01 -0.261227299E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: -0.315256117E-01 0.153244367E-02 0.665591409E-02
...includes PAW on-site term: 0.107171508E-04 0.000000000E+00 0.000000000E+00
Ionic: -0.147030977E+01 -0.150126168E+01 -0.150126168E+01
Total: -0.150183538E+01 -0.149972923E+01 -0.149460576E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.15221058E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.15250928E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.15250928E-01 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum energy difference= 7.654E+01 exceeds toldfe= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 4.3652674, 4.3652674, ]
- [ 4.3652674, 0.0000000, 4.3652674, ]
- [ 4.3652674, 4.3652674, 0.0000000, ]
lattice_lengths: [ 6.17342, 6.17342, 6.17342, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.6636522E+02
convergence: {deltae: -7.654E+01, res2: 9.418E+03, residm: 6.261E-02, diffor: null, }
etotal : -7.65377113E+01
entropy : 0.00000000E+00
fermie : 4.16332933E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.15221058E-01, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.15250928E-01, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.15250928E-01, ]
pressure_GPa: 3.3905E+03
xred :
- [ -1.1454E-03, 1.1454E-03, 1.1454E-03, Na]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, F]
cartesian_forces: # hartree/bohr
- [ 4.35141996E-01, 3.23135453E-17, -3.23135453E-17, ]
- [ -4.35141996E-01, -3.23135453E-17, 3.23135453E-17, ]
force_length_stats: {min: 4.35141996E-01, max: 4.35141996E-01, mean: 4.35141996E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11525 3.39798751
2 1.41926 5.44412537
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 2.791093333652900
Compensation charge over fine fft grid = 1.527820273357504
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.33225 -0.23940 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
-0.23940 0.04339 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.26080 0.00000 0.00000 0.01102 0.00000 0.00000
0.00000 0.00000 0.00000 -0.26080 0.00000 0.00000 0.01102 0.00000
0.00000 -0.00000 0.00000 0.00000 -0.26080 0.00000 0.00000 0.01102
0.00000 0.00000 0.01102 0.00000 0.00000 0.00122 0.00000 0.00000
0.00000 0.00000 0.00000 0.01102 0.00000 0.00000 0.00122 0.00000
-0.00000 0.00000 0.00000 0.00000 0.01102 0.00000 0.00000 0.00122
Atom # 2
0.74467 -1.64678 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
-1.64678 3.71904 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.25313 0.00000 0.00000 0.97021 0.00000 0.00000
0.00000 0.00000 0.00000 -0.25313 0.00000 0.00000 0.97021 0.00000
0.00000 -0.00000 0.00000 0.00000 -0.25313 0.00000 0.00000 0.97021
0.00000 0.00000 0.97021 0.00000 0.00000 2.20740 0.00000 0.00000
0.00000 0.00000 0.00000 0.97021 0.00000 0.00000 2.20740 0.00000
-0.00000 0.00000 0.00000 0.00000 0.97021 0.00000 0.00000 2.20740
Augmentation waves occupancies Rhoij:
Atom # 1
3.39286 7.77101 0.00000 0.00000 0.00205 0.00000 0.00000 0.00141
7.77101 17.88272 0.00000 0.00000 0.01344 0.00000 0.00000 0.03831
0.00000 0.00000 2.23079 0.00000 0.00000 9.20921 0.00000 0.00000
0.00000 0.00000 0.00000 2.23079 0.00000 0.00000 9.20921 0.00000
0.00205 0.01344 0.00000 0.00000 2.23685 0.00000 0.00000 9.23577
0.00000 0.00000 9.20921 0.00000 0.00000 38.14838 0.00000 0.00000
0.00000 0.00000 0.00000 9.20921 0.00000 0.00000 38.14838 0.00000
0.00141 0.03831 0.00000 0.00000 9.23577 0.00000 0.00000 38.25301
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 3 components have a value greater than 25.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 2
2.66214 0.26940 0.00000 0.00000 -0.00187 0.00000 0.00000 0.00007
0.26940 0.03264 0.00000 0.00000 -0.00155 0.00000 0.00000 -0.00004
0.00000 0.00000 2.38944 0.00000 0.00000 0.06549 0.00000 0.00000
0.00000 0.00000 0.00000 2.38944 0.00000 0.00000 0.06549 0.00000
-0.00187 -0.00155 0.00000 0.00000 2.39120 0.00000 0.00000 0.06529
0.00000 0.00000 0.06549 0.00000 0.00000 0.00211 0.00000 0.00000
0.00000 0.00000 0.00000 0.06549 0.00000 0.00000 0.00211 0.00000
0.00007 -0.00004 0.00000 0.00000 0.06529 0.00000 0.00000 0.00209
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.668E-03; max= 62.615E-03
reduced coordinates (array xred) for 2 atoms
-0.001145405213 0.001145405213 0.001145405213
0.500000002092 0.499999997908 0.499999997908
rms dE/dt= 2.2051E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 -3.819307636573 -3.819307636573
2 0.000000000000 -0.020285329709 -0.020285329709
cartesian coordinates (angstrom) at end:
1 0.00529177208590 0.00000000000000 -0.00000000000000
2 2.30999999033414 2.31000000000000 2.31000000000000
cartesian forces (hartree/bohr) at end:
1 0.43514199560990 0.00000000000000 -0.00000000000000
2 -0.43514199560990 -0.00000000000000 0.00000000000000
frms,max,avg= 2.5122935E-01 4.3514200E-01 4.398E-01 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 22.37589919584302 0.00000000000000 -0.00000000000000
2 -22.37589919584302 -0.00000000000000 0.00000000000000
frms,max,avg= 1.2918731E+01 2.2375899E+01 2.261E+01 0.000E+00 0.000E+00 e/A
length scales= 8.730534733932 8.730534733932 8.730534733932 bohr
= 4.620000000000 4.620000000000 4.620000000000 angstroms
prteigrs : about to open file tsv5_112o_EIG
Fermi (or HOMO) energy (hartree) = 0.41633 Average Vxc (hartree)= -0.21533
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 9, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.49991 -0.43873 0.05707 0.09334 0.10765 0.34330 0.38893 0.39356
0.67197
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.84291216296025E+01
hartree : 3.86265356086165E+01
xc : -1.41228519784001E+01
Ewald energy : -4.19984027657600E+01
psp_core : 8.20417311467282E-01
local_psp : -1.06626165586716E+02
spherical_terms : 9.89651710739660E+00
total_energy : -9.49748286737930E+01
total_energy_eV : -2.58439652008032E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 9.19832228385818E-01
Ewald energy : -4.19984027657600E+01
psp_core : 8.20417311467282E-01
xc_dc : -3.41699581542374E+01
spherical_terms : -2.10959993840208E+00
total_energy_dc : -7.65377113185464E+01
total_energy_dc_eV : -2.08269704245483E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.15221058E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.15250928E-01 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.15250928E-01 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.3905E+03 GPa]
- sigma(1 1)= -3.38992000E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.39079881E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.39079881E+03 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 8.7305347339E+00 8.7305347339E+00 8.7305347339E+00 Bohr
amu 2.29897680E+01 1.89984032E+01
berryopt -1
ecut 4.00000000E+01 Hartree
etotal -7.6537711319E+01
fcart 4.3514199561E-01 3.2313545335E-17 -3.2313545335E-17
-4.3514199561E-01 -3.2313545335E-17 3.2313545335E-17
- fftalg 512
ixc 7
kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
kptopt 3
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.74610695E+01
P mkmem 32
natom 2
nband 9
ngfft 36 36 36
ngfftdg 50 50 50
nkpt 32
nstep 1
nsym 8
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000
pawecutdg 8.00000000E+01 Hartree
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 107
strten -1.1522105829E-01 -1.1525092836E-01 -1.1525092836E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 0 -1 1 0 0 1 -1 0 1
toldfe 1.00000000E-12 Hartree
typat 1 2
useylm 1
wtk 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
xangst 5.2917720859E-03 1.0587748851E-19 -1.0587748851E-19
2.3099999903E+00 2.3100000000E+00 2.3100000000E+00
xcart 1.0000000000E-02 2.0007945692E-19 -2.0007945692E-19
4.3652673487E+00 4.3652673670E+00 4.3652673670E+00
xred -1.1454052134E-03 1.1454052134E-03 1.1454052134E-03
5.0000000209E-01 4.9999999791E-01 4.9999999791E-01
znucl 11.00000 9.00000
================================================================================
- Total cpu time (s,m,h): 3.5 0.06 0.001
- Total wall clock time (s,m,h): 3.6 0.06 0.001
-
- 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 = 3.5, wall_time = 3.6
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 1.327 37.6 1.341 37.5 2821 -1.00 0.99 0.99
- initberry 0.516 14.6 0.516 14.4 1 -1.00 1.00 1.00
- nonlop(apply) 0.347 9.8 0.324 9.1 2821 -1.00 1.07 1.07
- pspini 0.281 8.0 0.281 7.9 1 -1.00 1.00 1.00
- timing timab 0.114 3.2 0.114 3.2 10 -1.00 1.00 1.00
- projbd 0.076 2.1 0.083 2.3 2245 -1.00 0.91 0.91
- fourwf%(den) 0.071 2.0 0.069 1.9 256 -1.00 1.03 1.03
- getghc(/=fourXX,nonlop,fock_XX) 0.054 1.5 0.052 1.5 -1 -1.00 1.04 1.04
- vtowfk(ssdiag) 0.049 1.4 0.049 1.4 -1 -1.00 1.01 1.01
- nonlop(forstr) 0.047 1.3 0.046 1.3 256 -1.00 1.02 1.02
- fourdp 0.034 1.0 0.073 2.0 14 -1.00 0.47 0.47
- get_dtsets_pspheads 0.034 1.0 0.034 1.0 1 -1.00 0.99 0.99
- newkpt(excl. rwwf ) 0.026 0.7 0.025 0.7 -1 -1.00 1.02 1.02
- mkffnl 0.024 0.7 0.019 0.5 96 -1.00 1.26 1.26
- abinit(chkinp,chkvars) 0.020 0.6 0.019 0.5 1 -1.00 1.03 1.03
- forces 0.018 0.5 0.018 0.5 1 -1.00 1.01 1.01
- others (144) 0.141 4.0 0.148 4.1 -1 -1.00 0.95 0.95
-<END_TIMER>
-
- subtotal 3.179 89.9 3.211 89.9 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 = 3.5, wall_time = 3.6
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 1.327 37.6 1.341 37.5 2821 -1.00 0.99 0.99
- initberry 0.516 14.6 0.516 14.4 1 -1.00 1.00 1.00
- nonlop(apply) 0.347 9.8 0.324 9.1 2821 -1.00 1.07 1.07
- pspini 0.281 8.0 0.281 7.9 1 -1.00 1.00 1.00
- timing timab 0.114 3.2 0.114 3.2 10 -1.00 1.00 1.00
- projbd 0.076 2.1 0.083 2.3 2245 -1.00 0.91 0.91
- fourwf%(den) 0.071 2.0 0.069 1.9 256 -1.00 1.03 1.03
- getghc(/=fourXX,nonlop,fock_XX) 0.054 1.5 0.052 1.5 -1 -1.00 1.04 1.04
- vtowfk(ssdiag) 0.049 1.4 0.049 1.4 -1 -1.00 1.01 1.01
- nonlop(forstr) 0.047 1.3 0.046 1.3 256 -1.00 1.02 1.02
- fourdp 0.034 1.0 0.073 2.0 14 -1.00 0.47 0.47
- get_dtsets_pspheads 0.034 1.0 0.034 1.0 1 -1.00 0.99 0.99
- newkpt(excl. rwwf ) 0.026 0.7 0.025 0.7 -1 -1.00 1.02 1.02
- mkffnl 0.024 0.7 0.019 0.5 96 -1.00 1.26 1.26
- abinit(chkinp,chkvars) 0.020 0.6 0.019 0.5 1 -1.00 1.03 1.03
- forces 0.018 0.5 0.018 0.5 1 -1.00 1.01 1.01
- others (144) 0.141 4.0 0.148 4.1 -1 -1.00 0.95 0.95
-<END_TIMER>
- subtotal 3.179 89.9 3.211 89.9 0.99 0.99
================================================================================
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] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [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= 3.5 wall= 3.6
================================================================================
Calculation completed.
.Delivered 3 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.5 wall= 3.6
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