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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 19h16 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t91/t91.abi
- output file -> t91.abo
- root for input files -> t91i
- root for output files -> t91o
Symmetries : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 9 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 10
mpw = 293 nfft = 8000 nkpt = 10
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 27 nfftf = 19683
================================================================================
P This job should need less than 7.270 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.360 Mbytes ; DEN or POT disk file : 0.152 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 1.0180000000E+01 1.0180000000E+01 1.0180000000E+01 Bohr
amu 2.80855000E+01
diemac 1.20000000E+01
ecut 8.00000000E+00 Hartree
- fftalg 512
ivalence 4
ixc 11
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 4.07200000E+01
P mkmem 10
natom 2
nband 8
ngfft 20 20 20
ngfftdg 27 27 27
nkpt 10
nqfd 5.0000000000E-01
nstep 10
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 1.500000 0.500000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 1.500000 0.500000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 1.500000 0.500000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 1.500000 0.500000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 1.500000 0.500000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 1.500000 0.500000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 1.500000 0.500000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 1.500000 0.500000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 1.500000 0.500000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 1.500000 0.500000 0.000000
0.000000 0.000000
occopt 9
pawecutdg 1.60000000E+01 Hartree
prtden 0
prtwf 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
toldfe 1.00000000E-10 Hartree
tsmear 3.00000000E-03 Hartree
typat 1 1
useylm 1
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3467559959E+00 1.3467559959E+00 1.3467559959E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5450000000E+00 2.5450000000E+00 2.5450000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
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: 10, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 293, }
cutoff_energies: {ecut: 8.0, pawecutdg: 16.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 9.00000000E+00, tsmear: 3.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
Unit cell volume ucvol= 2.6374446E+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= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.18216
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 16.000 => boxcut(ratio)= 2.00889
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si.GGA-PBE-rpaw-1.55.abinit
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si.GGA-PBE-rpaw-1.55.abinit
- Paw atomic data for element Si - Generated by atompaw v3.0.1.3 & AtomPAW2Abinit v3.3.1
- 14.00000 4.00000 20120814 znucl, zion, pspdat
7 11 1 0 663 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw5
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.56696712
5 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 663 , AA= 0.82130E-03 BB= 0.11498E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 658 , AA= 0.82130E-03 BB= 0.11498E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 740 , AA= 0.82130E-03 BB= 0.11498E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 819 , AA= 0.82130E-03 BB= 0.11498E-01
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 870 , AA= 0.82130E-03 BB= 0.11498E-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 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 5
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
3.92159711E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 284.719 284.689
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -7.9016103022685 -7.902E+00 6.519E-02 5.234E-01
ETOT 2 -7.9162972243083 -1.469E-02 1.893E-03 9.235E-02
ETOT 3 -7.9156434264848 6.538E-04 2.198E-05 7.037E-04
ETOT 4 -7.9156614559044 -1.803E-05 2.438E-06 2.384E-04
ETOT 5 -7.9156687800469 -7.324E-06 4.106E-07 2.382E-05
ETOT 6 -7.9156686566613 1.234E-07 3.055E-07 6.348E-07
ETOT 7 -7.9156686110128 4.565E-08 5.119E-08 1.495E-08
ETOT 8 -7.9156686230956 -1.208E-08 4.496E-08 1.105E-09
ETOT 9 -7.9156686218141 1.282E-09 8.863E-09 1.523E-11
ETOT 10 -7.9156686217406 7.347E-11 7.916E-09 1.741E-13
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.48895240E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.48895240E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.48895240E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.0900000, 5.0900000, ]
- [ 5.0900000, 0.0000000, 5.0900000, ]
- [ 5.0900000, 5.0900000, 0.0000000, ]
lattice_lengths: [ 7.19835, 7.19835, 7.19835, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.6374446E+02
convergence: {deltae: 7.347E-11, res2: 1.741E-13, residm: 7.916E-09, diffor: null, }
etotal : -7.91566862E+00
entropy : 0.00000000E+00
fermie : 2.85253769E-01
fermih : 0.00000000E+00
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.48895240E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.48895240E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.48895240E-04, ]
pressure_GPa: 4.3806E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ 2.89300659E-30, -4.54615322E-30, -1.03321664E-29, ]
- [ -2.89300659E-30, 4.54615322E-30, 1.03321664E-29, ]
force_length_stats: {min: 1.16529249E-29, max: 1.16529249E-29, mean: 1.16529249E-29, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.56697 0.79577153
2 1.56697 0.80253176
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.003953416199601
Compensation charge over fine fft grid = 0.003953491512165
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.32875 -0.00140 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00140 -0.27544 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.10563 0.00000 0.00000 -0.02643 0.00000 0.00000
0.00000 0.00000 0.00000 0.10563 0.00000 0.00000 -0.02643 0.00000
0.00000 0.00000 0.00000 0.00000 0.10563 0.00000 0.00000 -0.02643
0.00000 0.00000 -0.02643 0.00000 0.00000 -0.84644 0.00000 0.00000
0.00000 0.00000 0.00000 -0.02643 0.00000 0.00000 -0.84644 0.00000
0.00000 0.00000 0.00000 0.00000 -0.02643 0.00000 0.00000 -0.84644
Atom # 2
0.32875 -0.00140 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00140 -0.27544 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.10563 0.00000 0.00000 -0.02643 0.00000 0.00000
0.00000 0.00000 0.00000 0.10563 0.00000 0.00000 -0.02643 0.00000
0.00000 0.00000 0.00000 0.00000 0.10563 0.00000 0.00000 -0.02643
0.00000 0.00000 -0.02643 0.00000 0.00000 -0.84644 0.00000 0.00000
0.00000 0.00000 0.00000 -0.02643 0.00000 0.00000 -0.84644 0.00000
0.00000 0.00000 0.00000 0.00000 -0.02643 0.00000 0.00000 -0.84644
Augmentation waves occupancies Rhoij:
Atom # 1
1.57152 -0.00234 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00234 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.97529 0.00000 0.00000 -0.00083 0.00000 0.00000
0.00000 0.00000 0.00000 0.97529 0.00000 0.00000 -0.00083 0.00000
0.00000 0.00000 0.00000 0.00000 0.97529 0.00000 0.00000 -0.00083
0.00000 0.00000 -0.00083 0.00000 0.00000 0.00001 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00083 0.00000 0.00000 0.00001 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00083 0.00000 0.00000 0.00001
Atom # 2
1.57152 -0.00234 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00234 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.97529 0.00000 0.00000 -0.00083 0.00000 0.00000
0.00000 0.00000 0.00000 0.97529 0.00000 0.00000 -0.00083 0.00000
0.00000 0.00000 0.00000 0.00000 0.97529 0.00000 0.00000 -0.00083
0.00000 0.00000 -0.00083 0.00000 0.00000 0.00001 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00083 0.00000 0.00000 0.00001 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00083 0.00000 0.00000 0.00001
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 98.973E-12; max= 79.158E-10
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 9.4265E-29; max dE/dt= 1.5988E-28; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -0.000000000000
2 -0.000000000000 0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.34675599586155 1.34675599586155 1.34675599586155
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 6.7278193E-30 1.0332166E-29 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 3.4595835E-28 5.3130131E-28 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.180000000000 10.180000000000 10.180000000000 bohr
= 5.387023983446 5.387023983446 5.387023983446 angstroms
prteigrs : about to open file t91o_EIG
Fermi energy for thermalized electrons and holes (hartree) = 0.28525, 0.17012 Average Vxc (hartree)= -0.34726
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 8, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.20277 0.09550 0.16480 0.16836 0.29765 0.35758 0.38524 0.39726
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 : 2.98243414484870E+00
hartree : 4.73784335545786E-01
xc : -2.86767110337454E+00
Ewald energy : -8.46648022654903E+00
psp_core : 1.48689270774874E-01
local_psp : -2.13937403357404E+00
spherical_terms : 1.95294926082020E+00
total_energy : -7.91566835150805E+00
total_energy_eV : -2.15396290021339E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 2.49628252529377E-01
Ewald energy : -8.46648022654903E+00
psp_core : 1.48689270774874E-01
xc_dc : -1.37248125809769E-01
spherical_terms : 2.89742207313965E-01
total_energy_dc : -7.91566862174059E+00
total_energy_dc_eV : -2.15396297374740E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.48895240E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.48895240E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.48895240E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.3806E+00 GPa]
- sigma(1 1)= -4.38064848E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.38064848E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.38064848E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0180000000E+01 1.0180000000E+01 1.0180000000E+01 Bohr
amu 2.80855000E+01
diemac 1.20000000E+01
ecut 8.00000000E+00 Hartree
etotal -7.9156686217E+00
fcart 2.8930065941E-30 -4.5461532193E-30 -1.0332166408E-29
-2.8930065941E-30 4.5461532193E-30 1.0332166408E-29
- fftalg 512
ivalence 4
ixc 11
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 4.07200000E+01
P mkmem 10
natom 2
nband 8
ngfft 20 20 20
ngfftdg 27 27 27
nkpt 10
nqfd 5.0000000000E-01
nstep 10
nsym 48
ntypat 1
occ 2.000000 2.000000 1.709670 1.286049 0.031578 0.000000
0.000000 0.000000
2.000000 2.000000 1.999997 1.984930 0.009216 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 1.999995 1.993200 0.000002
0.000000 0.000000
2.000000 2.000000 2.000000 1.999835 0.000003 0.000000
0.000000 0.000000
2.000000 2.000000 1.999998 0.013526 0.000012 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 1.999740 0.635282 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 1.999974 0.207407
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.001207 0.000000
0.000000 0.000000
2.000000 1.983120 0.000027 0.000027 0.000247 0.000001
0.000001 0.000000
2.000000 2.000000 0.518049 0.518049 1.362480 0.000000
0.000000 0.000000
occopt 9
pawecutdg 1.60000000E+01 Hartree
prtden 0
prtwf 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 227
strten -1.4889524039E-04 -1.4889524039E-04 -1.4889524039E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
toldfe 1.00000000E-10 Hartree
tsmear 3.00000000E-03 Hartree
typat 1 1
useylm 1
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3467559959E+00 1.3467559959E+00 1.3467559959E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5450000000E+00 2.5450000000E+00 2.5450000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Photoinduced Phase Transitions in Ferroelectrics,
- C. Paillard, E. Torun, L. Wirtz, J. Iniguez and L. Bellaiche, Phys. Rev. Lett. 123, 087601 (2019).
- Comment : Thermalized carriers eph_task=6.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#paillard2019
-
- [2] 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
-
- [3] 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
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 1.1 wall= 1.1
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.1 wall= 1.1
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