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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h01 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/libxc_t10/t10.abi
- output file -> t10.abo
- root for input files -> t10i
- root for output files -> t10o
Symmetries : space group P4_2/m n m (#136); Bravais tP (primitive 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 = 24 mpssoang = 2 mqgrid = 3001
natom = 6 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 2
- mband = 16 mffmem = 1 mkmem = 2
mpw = 474 nfft = 9216 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 9216
================================================================================
P This job should need less than 6.146 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.233 Mbytes ; DEN or POT disk file : 0.072 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 7.8599379045E+00 7.8599379045E+00 5.0291281574E+00 Bohr
amu 2.80855000E+01 1.59994000E+01
diemac 3.00000000E+00
ecut 1.00000000E+01 Hartree
- fftalg 512
ixc -116133
kpt 2.50000000E-01 2.50000000E-01 1.25000000E-01
2.50000000E-01 2.50000000E-01 3.75000000E-01
kptrlatt 2 0 0 0 2 0 0 0 4
kptrlen 1.57198758E+01
P mkmem 2
natom 6
nband 16
ngfft 24 24 16
ngfftdg 24 24 16
nkpt 2
nstep 10
nsym 16
ntypat 2
nucefg 2
nucfc 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000
optforces 1
pawecutdg 1.10000000E+01 Hartree
prtden 0
prtwf 0
quadmom 0.00000000E+00 -2.55800000E-02
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 136
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
toldff 1.00000000E-12
typat 1 2 2 1 2 2
useylm 1
wtk 0.50000 0.50000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.2739935900E+00 1.2739935900E+00 0.0000000000E+00
-1.2739935900E+00 -1.2739935900E+00 0.0000000000E+00
2.0796500000E+00 2.0796500000E+00 1.3306500000E+00
8.0565641000E-01 3.3536435900E+00 1.3306500000E+00
3.3536435900E+00 8.0565641000E-01 1.3306500000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.4074989802E+00 2.4074989802E+00 0.0000000000E+00
-2.4074989802E+00 -2.4074989802E+00 0.0000000000E+00
3.9299689523E+00 3.9299689523E+00 2.5145640787E+00
1.5224699721E+00 6.3374679324E+00 2.5145640787E+00
6.3374679324E+00 1.5224699721E+00 2.5145640787E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.0630000000E-01 3.0630000000E-01 0.0000000000E+00
-3.0630000000E-01 -3.0630000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
1.9370000000E-01 8.0630000000E-01 5.0000000000E-01
8.0630000000E-01 1.9370000000E-01 5.0000000000E-01
znucl 14.00000 8.00000
================================================================================
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: 6, nkpt: 2, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 474, }
cutoff_energies: {ecut: 10.0, pawecutdg: 11.0, }
electrons: {nelect: 3.20000000E+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, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.8599379 0.0000000 0.0000000 G(1)= 0.1272275 0.0000000 0.0000000
R(2)= 0.0000000 7.8599379 0.0000000 G(2)= 0.0000000 0.1272275 0.0000000
R(3)= 0.0000000 0.0000000 5.0291282 G(3)= 0.0000000 0.0000000 0.1988416
Unit cell volume ucvol= 3.1069262E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.14500
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 16
ecut(hartree)= 11.000 => boxcut(ratio)= 2.04518
--- 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_X_PBE_SOL+GGA_C_PBE_SOL-paw.abinit
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si.GGA_X_PBE_SOL+GGA_C_PBE_SOL-paw.abinit
- Paw atomic data for element Si - Generated by atompaw v3.0 & AtomPAW2Abinit v3.3.1
- 14.00000 4.00000 20101217 znucl, zion, pspdat
7 -116133 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
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/O.GGA_X_PBE_SOL+GGA_C_PBE_SOL-paw.abinit
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/O.GGA_X_PBE_SOL+GGA_C_PBE_SOL-paw.abinit
- Paw atomic data for element O - Generated by atompaw v3.0 & AtomPAW2Abinit v3.3.1
- 8.00000 6.00000 20101217 znucl, zion, pspdat
7 -116133 1 0 775 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= 1.46198590
5 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 775 , AA= 0.11605E-02 BB= 0.92841E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 770 , AA= 0.11605E-02 BB= 0.92841E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 781 , AA= 0.11605E-02 BB= 0.92841E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 977 , AA= 0.11605E-02 BB= 0.92841E-02
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 999 , AA= 0.11605E-02 BB= 0.92841E-02
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
8.93546243E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 470.000 469.983
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -72.222963806014 -7.222E+01 1.772E-02 4.960E+00 4.201E-03 4.201E-03
ETOT 2 -72.163485260273 5.948E-02 5.638E-07 1.078E+00 7.760E-03 3.559E-03
ETOT 3 -72.151619635292 1.187E-02 1.044E-04 7.678E-02 1.040E-02 6.842E-03
ETOT 4 -72.150803877748 8.158E-04 4.936E-06 3.174E-04 5.191E-05 6.790E-03
ETOT 5 -72.150807753097 -3.875E-06 3.973E-08 2.208E-05 5.418E-04 6.248E-03
ETOT 6 -72.150808314018 -5.609E-07 3.729E-10 8.439E-07 1.090E-05 6.259E-03
ETOT 7 -72.150808329542 -1.552E-08 2.703E-10 1.653E-07 5.498E-05 6.314E-03
ETOT 8 -72.150808331681 -2.138E-09 1.779E-11 6.626E-09 8.727E-06 6.323E-03
ETOT 9 -72.150808331694 -1.376E-11 2.677E-12 1.141E-10 6.678E-06 6.316E-03
ETOT 10 -72.150808331688 5.855E-12 1.042E-14 2.248E-11 4.332E-07 6.316E-03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.55549924E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.55549924E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.29034073E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
maximum force difference= 4.332E-07 exceeds toldff= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.8599379, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.8599379, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.0291282, ]
lattice_lengths: [ 7.85994, 7.85994, 5.02913, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.1069262E+02
convergence: {deltae: 5.855E-12, res2: 2.248E-11, residm: 1.042E-14, diffor: 4.332E-07, }
etotal : -7.21508083E+01
entropy : 0.00000000E+00
fermie : 2.83515066E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.55549924E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.55549924E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.29034073E-03, ]
pressure_GPa: -1.3143E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 3.0630E-01, 3.0630E-01, 0.0000E+00, O]
- [ -3.0630E-01, -3.0630E-01, 0.0000E+00, O]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Si]
- [ 1.9370E-01, 8.0630E-01, 5.0000E-01, O]
- [ 8.0630E-01, 1.9370E-01, 5.0000E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -1.44560290E-19, -0.00000000E+00, ]
- [ -6.31594356E-03, -6.31594356E-03, -0.00000000E+00, ]
- [ 6.31594356E-03, 6.31594356E-03, -0.00000000E+00, ]
- [ -0.00000000E+00, -1.44560290E-19, -0.00000000E+00, ]
- [ 6.31594356E-03, -6.31594356E-03, -0.00000000E+00, ]
- [ -6.31594356E-03, 6.31594356E-03, -0.00000000E+00, ]
force_length_stats: {min: 1.44560290E-19, max: 8.93209304E-03, mean: 5.95472869E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.56697 0.78652105
2 1.46199 4.91165521
3 1.46199 4.91165521
4 1.56697 0.78652105
5 1.46199 4.91165521
6 1.46199 4.91165521
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 2.018705797413905
Compensation charge over fft grid = 2.018986323842912
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.32986 -0.01020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.01020 -0.20508 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.10666 0.00000 -0.00001 -0.03422 0.00000 0.00001
0.00000 0.00000 0.00000 0.10670 0.00000 0.00000 -0.03423 0.00000
0.00000 0.00000 -0.00001 0.00000 0.10666 0.00001 0.00000 -0.03422
0.00000 0.00000 -0.03422 0.00000 0.00001 -0.75085 0.00000 -0.00019
0.00000 0.00000 0.00000 -0.03423 0.00000 0.00000 -0.75080 0.00000
0.00000 0.00000 0.00001 0.00000 -0.03422 -0.00019 0.00000 -0.75085
Atom # 6
0.46707 0.05702 0.00038 0.00000 -0.00038 -0.00126 0.00000 0.00126
0.05702 1.88629 0.00047 0.00000 -0.00047 0.00030 0.00000 -0.00030
0.00038 0.00047 -0.35113 0.00000 0.00204 -0.06420 0.00000 -0.00278
0.00000 0.00000 0.00000 -0.35231 0.00000 0.00000 -0.06264 0.00000
-0.00038 -0.00047 0.00204 0.00000 -0.35113 -0.00278 0.00000 -0.06420
-0.00126 0.00030 -0.06420 0.00000 -0.00278 1.47808 0.00000 0.00189
0.00000 0.00000 0.00000 -0.06264 0.00000 0.00000 1.47685 0.00000
0.00126 -0.00030 -0.00278 0.00000 -0.06420 0.00189 0.00000 1.47808
Augmentation waves occupancies Rhoij:
Atom # 1
1.04868 -0.02119 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.02119 0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.80819 0.00000 -0.04947 -0.01344 0.00000 -0.00127
0.00000 0.00000 0.00000 0.89146 0.00000 0.00000 -0.01325 0.00000
0.00000 0.00000 -0.04947 0.00000 0.80819 -0.00127 0.00000 -0.01344
0.00000 0.00000 -0.01344 0.00000 -0.00127 0.00029 0.00000 0.00005
0.00000 0.00000 0.00000 -0.01325 0.00000 0.00000 0.00027 0.00000
0.00000 0.00000 -0.00127 0.00000 -0.01344 0.00005 0.00000 0.00029
Atom # 6
1.81820 -0.00976 0.01144 0.00000 -0.01144 -0.00135 0.00000 0.00135
-0.00976 0.00020 0.00121 0.00000 -0.00121 0.00010 0.00000 -0.00010
0.01144 0.00121 1.64854 0.00000 0.09779 0.09130 0.00000 -0.00760
0.00000 0.00000 0.00000 1.54987 0.00000 0.00000 0.09532 0.00000
-0.01144 -0.00121 0.09779 0.00000 1.64854 -0.00760 0.00000 0.09130
-0.00135 0.00010 0.09130 0.00000 -0.00760 0.00571 0.00000 -0.00129
0.00000 0.00000 0.00000 0.09532 0.00000 0.00000 0.00642 0.00000
0.00135 -0.00010 -0.00760 0.00000 0.09130 -0.00129 0.00000 0.00571
Electric Field Gradient Calculation
atom : 1 typat : 1
Nuclear quad. mom. (barns) : 0.0000 Cq (MHz) : 0.0000 eta : 0.0000
efg eigval (au) : -0.142255 ; (V/m^2) : -1.38234102E+21
- eigvec : 0.000000 0.000000 1.000000
efg eigval (au) : -0.050259 ; (V/m^2) : -4.88382305E+20
- eigvec : -0.707107 0.707107 0.000000
efg eigval (au) : 0.192513 ; (V/m^2) : 1.87072333E+21
- eigvec : 0.707107 0.707107 0.000000
total efg : 0.071127 0.121386 0.000000
total efg : 0.121386 0.071127 0.000000
total efg : 0.000000 0.000000 -0.142255
efg_el : 0.101061 -0.001362 0.000000
efg_el : -0.001362 0.101061 0.000000
efg_el : 0.000000 0.000000 -0.202122
efg_ion : -0.103550 0.011052 0.000000
efg_ion : 0.011052 -0.103550 0.000000
efg_ion : 0.000000 0.000000 0.207100
efg_paw : 0.073616 0.111696 0.000000
efg_paw : 0.111696 0.073616 0.000000
efg_paw : 0.000000 0.000000 -0.147232
atom : 2 typat : 2
Nuclear quad. mom. (barns) : -0.0256 Cq (MHz) : 5.4971 eta : 0.1004
efg eigval (au) : -0.914591 ; (V/m^2) : -8.88741598E+21
- eigvec : 0.707107 -0.707107 0.000000
efg eigval (au) : 0.411363 ; (V/m^2) : 3.99736231E+21
- eigvec : 0.000000 0.000000 1.000000
efg eigval (au) : 0.503228 ; (V/m^2) : 4.89005367E+21
- eigvec : 0.707107 0.707107 0.000000
total efg : -0.205681 0.708910 0.000000
total efg : 0.708910 -0.205681 0.000000
total efg : 0.000000 0.000000 0.411363
efg_el : -0.029903 -0.113580 0.000000
efg_el : -0.113580 -0.029903 0.000000
efg_el : 0.000000 0.000000 0.059806
efg_ion : -0.017217 0.309079 0.000000
efg_ion : 0.309079 -0.017217 0.000000
efg_ion : 0.000000 0.000000 0.034434
efg_paw : -0.158562 0.513411 0.000000
efg_paw : 0.513411 -0.158562 0.000000
efg_paw : 0.000000 0.000000 0.317123
atom : 3 typat : 2
Nuclear quad. mom. (barns) : -0.0256 Cq (MHz) : 5.4971 eta : 0.1004
efg eigval (au) : -0.914591 ; (V/m^2) : -8.88741598E+21
- eigvec : 0.707107 -0.707107 0.000000
efg eigval (au) : 0.411363 ; (V/m^2) : 3.99736231E+21
- eigvec : 0.000000 0.000000 1.000000
efg eigval (au) : 0.503228 ; (V/m^2) : 4.89005367E+21
- eigvec : 0.707107 0.707107 0.000000
total efg : -0.205681 0.708910 0.000000
total efg : 0.708910 -0.205681 0.000000
total efg : 0.000000 0.000000 0.411363
efg_el : -0.029903 -0.113580 0.000000
efg_el : -0.113580 -0.029903 0.000000
efg_el : 0.000000 0.000000 0.059806
efg_ion : -0.017217 0.309079 0.000000
efg_ion : 0.309079 -0.017217 0.000000
efg_ion : 0.000000 0.000000 0.034434
efg_paw : -0.158562 0.513411 0.000000
efg_paw : 0.513411 -0.158562 0.000000
efg_paw : 0.000000 0.000000 0.317123
atom : 4 typat : 1
Nuclear quad. mom. (barns) : 0.0000 Cq (MHz) : 0.0000 eta : 0.0000
efg eigval (au) : -0.142255 ; (V/m^2) : -1.38234102E+21
- eigvec : 0.000000 0.000000 1.000000
efg eigval (au) : -0.050259 ; (V/m^2) : -4.88382305E+20
- eigvec : -0.707107 -0.707107 -0.000000
efg eigval (au) : 0.192513 ; (V/m^2) : 1.87072333E+21
- eigvec : -0.707107 0.707107 0.000000
total efg : 0.071127 -0.121386 0.000000
total efg : -0.121386 0.071127 0.000000
total efg : 0.000000 0.000000 -0.142255
efg_el : 0.101061 0.001362 0.000000
efg_el : 0.001362 0.101061 0.000000
efg_el : 0.000000 0.000000 -0.202122
efg_ion : -0.103550 -0.011052 0.000000
efg_ion : -0.011052 -0.103550 0.000000
efg_ion : 0.000000 0.000000 0.207100
efg_paw : 0.073616 -0.111696 0.000000
efg_paw : -0.111696 0.073616 0.000000
efg_paw : 0.000000 0.000000 -0.147232
atom : 5 typat : 2
Nuclear quad. mom. (barns) : -0.0256 Cq (MHz) : 5.4971 eta : 0.1004
efg eigval (au) : -0.914591 ; (V/m^2) : -8.88741598E+21
- eigvec : 0.707107 0.707107 0.000000
efg eigval (au) : 0.411363 ; (V/m^2) : 3.99736231E+21
- eigvec : 0.000000 0.000000 1.000000
efg eigval (au) : 0.503228 ; (V/m^2) : 4.89005367E+21
- eigvec : -0.707107 0.707107 0.000000
total efg : -0.205681 -0.708910 0.000000
total efg : -0.708910 -0.205681 0.000000
total efg : 0.000000 0.000000 0.411363
efg_el : -0.029903 0.113580 0.000000
efg_el : 0.113580 -0.029903 0.000000
efg_el : 0.000000 0.000000 0.059806
efg_ion : -0.017217 -0.309079 0.000000
efg_ion : -0.309079 -0.017217 0.000000
efg_ion : 0.000000 0.000000 0.034434
efg_paw : -0.158562 -0.513411 0.000000
efg_paw : -0.513411 -0.158562 0.000000
efg_paw : 0.000000 0.000000 0.317123
atom : 6 typat : 2
Nuclear quad. mom. (barns) : -0.0256 Cq (MHz) : 5.4971 eta : 0.1004
efg eigval (au) : -0.914591 ; (V/m^2) : -8.88741598E+21
- eigvec : 0.707107 0.707107 0.000000
efg eigval (au) : 0.411363 ; (V/m^2) : 3.99736231E+21
- eigvec : 0.000000 0.000000 1.000000
efg eigval (au) : 0.503228 ; (V/m^2) : 4.89005367E+21
- eigvec : -0.707107 0.707107 0.000000
total efg : -0.205681 -0.708910 0.000000
total efg : -0.708910 -0.205681 0.000000
total efg : 0.000000 0.000000 0.411363
efg_el : -0.029903 0.113580 0.000000
efg_el : 0.113580 -0.029903 0.000000
efg_el : 0.000000 0.000000 0.059806
efg_ion : -0.017217 -0.309079 0.000000
efg_ion : -0.309079 -0.017217 0.000000
efg_ion : 0.000000 0.000000 0.034434
efg_paw : -0.158562 -0.513411 0.000000
efg_paw : -0.513411 -0.158562 0.000000
efg_paw : 0.000000 0.000000 0.317123
Fermi-contact Term Calculation
Atom 1, typat 1: FC = 5.1602
Atom 2, typat 2: FC = 14.4253
Atom 3, typat 2: FC = 14.4253
Atom 4, typat 1: FC = 5.1602
Atom 5, typat 2: FC = 14.4253
Atom 6, typat 2: FC = 14.4253
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.996E-16; max= 10.416E-15
reduced coordinates (array xred) for 6 atoms
0.000000000000 0.000000000000 0.000000000000
0.306300000000 0.306300000000 0.000000000000
-0.306300000000 -0.306300000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
0.193700000000 0.806300000000 0.500000000000
0.806300000000 0.193700000000 0.500000000000
rms dE/dt= 3.3095E-02; max dE/dt= 4.9643E-02; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.049642924157 0.049642924157 0.000000000000
3 -0.049642924157 -0.049642924157 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
5 -0.049642924157 0.049642924157 0.000000000000
6 0.049642924157 -0.049642924157 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.27399359000000 1.27399359000000 0.00000000000000
3 -1.27399359000000 -1.27399359000000 0.00000000000000
4 2.07965000000000 2.07965000000000 1.33065000000000
5 0.80565641000000 3.35364359000000 1.33065000000000
6 3.35364359000000 0.80565641000000 1.33065000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00631594355574 -0.00631594355574 -0.00000000000000
3 0.00631594355574 0.00631594355574 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 0.00631594355574 -0.00631594355574 -0.00000000000000
6 -0.00631594355574 0.00631594355574 -0.00000000000000
frms,max,avg= 4.2106290E-03 6.3159436E-03 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 -0.32477884864204 -0.32477884864204 -0.00000000000000
3 0.32477884864204 0.32477884864204 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 0.32477884864204 -0.32477884864204 -0.00000000000000
6 -0.32477884864204 0.32477884864204 -0.00000000000000
frms,max,avg= 2.1651923E-01 3.2477885E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.859937904511 7.859937904511 5.029128157449 bohr
= 4.159300000000 4.159300000000 2.661300000000 angstroms
prteigrs : about to open file t10o_EIG
Fermi (or HOMO) energy (hartree) = 0.28352 Average Vxc (hartree)= -0.45437
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 16, wtk= 0.50000, kpt= 0.2500 0.2500 0.1250 (reduced coord)
-0.50764 -0.44555 -0.40707 -0.38035 -0.05704 0.01401 0.07430 0.09950
0.12692 0.12995 0.17036 0.17163 0.19103 0.23054 0.25775 0.28352
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 : 3.52397342010533E+01
hartree : 1.46952025253069E+01
xc : -1.53385601763924E+01
Ewald energy : -6.41628304168268E+01
psp_core : 2.87598158081030E+00
local_psp : -4.62450843213607E+01
spherical_terms : 7.84749253477866E-01
total_energy : -7.21508073539315E+01
total_energy_eV : -1.96332331471674E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -3.20915506440945E-01
Ewald energy : -6.41628304168268E+01
psp_core : 2.87598158081030E+00
xc_dc : -1.05091621991708E+01
spherical_terms : -3.38817900602670E-02
total_energy_dc : -7.21508083316885E+01
total_energy_dc_eV : -1.96332334132286E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.55549924E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.55549924E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.29034073E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.3143E+02 GPa]
- sigma(1 1)= 1.34027392E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.34027392E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.26226161E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.8599379045E+00 7.8599379045E+00 5.0291281574E+00 Bohr
amu 2.80855000E+01 1.59994000E+01
diemac 3.00000000E+00
ecut 1.00000000E+01 Hartree
etotal -7.2150808332E+01
fcart -0.0000000000E+00 -1.4456028966E-19 -0.0000000000E+00
-6.3159435557E-03 -6.3159435557E-03 -0.0000000000E+00
6.3159435557E-03 6.3159435557E-03 -0.0000000000E+00
-0.0000000000E+00 -1.4456028966E-19 -0.0000000000E+00
6.3159435557E-03 -6.3159435557E-03 -0.0000000000E+00
-6.3159435557E-03 6.3159435557E-03 -0.0000000000E+00
- fftalg 512
ixc -116133
kpt 2.50000000E-01 2.50000000E-01 1.25000000E-01
2.50000000E-01 2.50000000E-01 3.75000000E-01
kptrlatt 2 0 0 0 2 0 0 0 4
kptrlen 1.57198758E+01
P mkmem 2
natom 6
nband 16
ngfft 24 24 16
ngfftdg 24 24 16
nkpt 2
nstep 10
nsym 16
ntypat 2
nucefg 2
nucfc 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000
optforces 1
pawecutdg 1.10000000E+01 Hartree
prtden 0
prtwf 0
quadmom 0.00000000E+00 -2.55800000E-02
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 136
strten 4.5554992350E-03 4.5554992350E-03 4.2903407309E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
toldff 1.00000000E-12
typat 1 2 2 1 2 2
useylm 1
wtk 0.50000 0.50000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.2739935900E+00 1.2739935900E+00 0.0000000000E+00
-1.2739935900E+00 -1.2739935900E+00 0.0000000000E+00
2.0796500000E+00 2.0796500000E+00 1.3306500000E+00
8.0565641000E-01 3.3536435900E+00 1.3306500000E+00
3.3536435900E+00 8.0565641000E-01 1.3306500000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.4074989802E+00 2.4074989802E+00 0.0000000000E+00
-2.4074989802E+00 -2.4074989802E+00 0.0000000000E+00
3.9299689523E+00 3.9299689523E+00 2.5145640787E+00
1.5224699721E+00 6.3374679324E+00 2.5145640787E+00
6.3374679324E+00 1.5224699721E+00 2.5145640787E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.0630000000E-01 3.0630000000E-01 0.0000000000E+00
-3.0630000000E-01 -3.0630000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
1.9370000000E-01 8.0630000000E-01 5.0000000000E-01
8.0630000000E-01 1.9370000000E-01 5.0000000000E-01
znucl 14.00000 8.00000
================================================================================
- 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] First-principles calculation of electric field gradients in metals, semiconductors, and insulators.
- J.W. Zwanziger, M. Torrent, Applied Magnetic Resonance 33, 447-456 (2008).
- Comment: to be cited in case the computation of electric field gradient is used, i.e. nucefg>0 and usepaw=1.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#zwanziger2008
-
- [2] Computation of Moessbauer isomer shifts from first principles.
- J.W. Zwanziger, J. Phys. Conden. Matt. 21, 15024-15036 (2009).
- Comment: to be cited in case the computation of Fermi contact interactions for isomer shifts, i.e. nucfc=1 and usepaw=1.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#zwanziger2009
-
- [3] 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
-
- [4] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [5] 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
-
- [6] 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
-
- [7] 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= 1.4 wall= 1.5
================================================================================
Calculation completed.
.Delivered 11 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.4 wall= 1.5
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