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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 19h06 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tnuc_2/tnuc_2.abi
- output file -> tnuc_2.abo
- root for input files -> tnuc_2i
- root for output files -> tnuc_2o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Sn-sp.xml
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/O.xml
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 = 13
lnmax = 5 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 6 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 2
- mband = 17 mffmem = 1 mkmem = 30
mpw = 1349 nfft = 24576 nkpt = 30
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 40 nfftf = 43200
================================================================================
P This job should need less than 32.054 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 10.500 Mbytes ; DEN or POT disk file : 0.332 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 8.9535222618E+00 8.9535222618E+00 8.9535222618E+00 Bohr
amu 1.18710000E+02 1.59994000E+01
ecut 1.50000000E+01 Hartree
- fftalg 512
ixc -101130
kpt 6.25000000E-02 6.25000000E-02 8.33333333E-02
1.87500000E-01 6.25000000E-02 8.33333333E-02
3.12500000E-01 6.25000000E-02 8.33333333E-02
4.37500000E-01 6.25000000E-02 8.33333333E-02
1.87500000E-01 1.87500000E-01 8.33333333E-02
3.12500000E-01 1.87500000E-01 8.33333333E-02
4.37500000E-01 1.87500000E-01 8.33333333E-02
3.12500000E-01 3.12500000E-01 8.33333333E-02
4.37500000E-01 3.12500000E-01 8.33333333E-02
4.37500000E-01 4.37500000E-01 8.33333333E-02
6.25000000E-02 6.25000000E-02 2.50000000E-01
1.87500000E-01 6.25000000E-02 2.50000000E-01
3.12500000E-01 6.25000000E-02 2.50000000E-01
4.37500000E-01 6.25000000E-02 2.50000000E-01
1.87500000E-01 1.87500000E-01 2.50000000E-01
3.12500000E-01 1.87500000E-01 2.50000000E-01
4.37500000E-01 1.87500000E-01 2.50000000E-01
3.12500000E-01 3.12500000E-01 2.50000000E-01
4.37500000E-01 3.12500000E-01 2.50000000E-01
4.37500000E-01 4.37500000E-01 2.50000000E-01
6.25000000E-02 6.25000000E-02 4.16666667E-01
1.87500000E-01 6.25000000E-02 4.16666667E-01
3.12500000E-01 6.25000000E-02 4.16666667E-01
4.37500000E-01 6.25000000E-02 4.16666667E-01
1.87500000E-01 1.87500000E-01 4.16666667E-01
3.12500000E-01 1.87500000E-01 4.16666667E-01
4.37500000E-01 1.87500000E-01 4.16666667E-01
3.12500000E-01 3.12500000E-01 4.16666667E-01
4.37500000E-01 3.12500000E-01 4.16666667E-01
4.37500000E-01 4.37500000E-01 4.16666667E-01
kptrlatt 8 0 0 0 8 0 0 0 6
kptrlen 3.61296733E+01
P mkmem 30
natom 6
nband 17
ngfft 32 32 24
ngfftdg 40 40 27
nkpt 30
nstep 10
nsym 16
ntypat 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 0.000000
pawecutdg 2.00000000E+01 Hartree
prtden 0
prteig 0
prtwf 0
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 6.7254115661E-01
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
tolvrs 1.00000000E-18
typat 1 1 2 2 2 2
useylm 1
wtk 0.02083 0.04167 0.04167 0.04167 0.02083 0.04167
0.04167 0.02083 0.04167 0.02083 0.02083 0.04167
0.04167 0.04167 0.02083 0.04167 0.04167 0.02083
0.04167 0.02083 0.02083 0.04167 0.04167 0.04167
0.02083 0.04167 0.04167 0.02083 0.04167 0.02083
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.3689999588E+00 2.3689999588E+00 1.5932499723E+00
1.4550397747E+00 1.4550397747E+00 0.0000000000E+00
3.8240397335E+00 9.1396018409E-01 1.5932499723E+00
9.1396018409E-01 3.8240397335E+00 1.5932499723E+00
3.2829601429E+00 3.2829601429E+00 0.0000000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.4767611309E+00 4.4767611309E+00 3.0108061088E+00
2.7496266866E+00 2.7496266866E+00 0.0000000000E+00
7.2263878175E+00 1.7271344443E+00 3.0108061088E+00
1.7271344443E+00 7.2263878175E+00 3.0108061088E+00
6.2038955752E+00 6.2038955752E+00 0.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
3.0710000000E-01 3.0710000000E-01 0.0000000000E+00
8.0710000000E-01 1.9290000000E-01 5.0000000000E-01
1.9290000000E-01 8.0710000000E-01 5.0000000000E-01
6.9290000000E-01 6.9290000000E-01 0.0000000000E+00
znucl 50.00000 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: 30, mband: 17, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1349, }
cutoff_energies: {ecut: 15.0, pawecutdg: 20.0, }
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)= 8.9535223 0.0000000 0.0000000 G(1)= 0.1116879 0.0000000 0.0000000
R(2)= 0.0000000 8.9535223 0.0000000 G(2)= 0.0000000 0.1116879 0.0000000
R(3)= 0.0000000 0.0000000 6.0216122 G(3)= 0.0000000 0.0000000 0.1660685
Unit cell volume ucvol= 4.8272592E+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= 32 32 24
ecut(hartree)= 15.000 => boxcut(ratio)= 2.04996
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 27
ecut(hartree)= 20.000 => boxcut(ratio)= 2.14477
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Sn-sp.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Sn-sp.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Sn-sp.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
Spheres core radius: rc_sph= 2.70161971
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2000 , AA= 0.13313E-03 BB= 0.66564E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.11181860
mmax= 2000
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1791 to avoid numerical noise.
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/Psdj_paw_pbe_std/O.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/O.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/O.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.41465230
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.72565E-03 BB= 0.58052E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.20231231
mmax= 2001
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1762 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
2.38225491E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1339.333 1339.324
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-18, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -71.863639072530 -7.186E+01 1.498E-01 2.622E+01
ETOT 2 -71.843741888057 1.990E-02 6.780E-03 1.116E+01
ETOT 3 -71.798211843395 4.553E-02 2.997E-03 6.716E-01
ETOT 4 -71.796974381667 1.237E-03 1.284E-03 7.973E-03
ETOT 5 -71.796996262451 -2.188E-05 8.076E-04 3.043E-03
ETOT 6 -71.796983037038 1.323E-05 1.056E-03 1.794E-05
ETOT 7 -71.796983191450 -1.544E-07 4.503E-04 2.672E-06
ETOT 8 -71.796983178820 1.263E-08 4.554E-04 5.517E-07
ETOT 9 -71.796983182739 -3.920E-09 1.578E-04 1.577E-08
ETOT 10 -71.796983182512 2.273E-10 1.437E-04 1.038E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.78176879E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.78176879E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.50058305E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
density residual= 1.038E-08 exceeds tolvrs= 1.000E-18
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 8.9535223, 0.0000000, 0.0000000, ]
- [ 0.0000000, 8.9535223, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0216122, ]
lattice_lengths: [ 8.95352, 8.95352, 6.02161, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.8272592E+02
convergence: {deltae: 2.273E-10, res2: 1.038E-08, residm: 1.437E-04, diffor: null, }
etotal : -7.17969832E+01
entropy : 0.00000000E+00
fermie : 7.64160327E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.78176879E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -6.78176879E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.50058305E-04, ]
pressure_GPa: 3.7825E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Sn]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Sn]
- [ 3.0710E-01, 3.0710E-01, 0.0000E+00, O]
- [ 8.0710E-01, 1.9290E-01, 5.0000E-01, O]
- [ 1.9290E-01, 8.0710E-01, 5.0000E-01, O]
- [ 6.9290E-01, 6.9290E-01, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -6.98692976E-31, ]
- [ -0.00000000E+00, -0.00000000E+00, -6.98692976E-31, ]
- [ -5.32461655E-03, -5.32461655E-03, -4.89085083E-30, ]
- [ -5.32461655E-03, 5.32461655E-03, 7.16160300E-30, ]
- [ 5.32461655E-03, -5.32461655E-03, -4.36683110E-30, ]
- [ 5.32461655E-03, 5.32461655E-03, 3.49346488E-30, ]
force_length_stats: {min: 6.98692976E-31, max: 7.53014494E-03, mean: 5.02009662E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.70162 3.12248262
2 2.70162 3.13215743
3 1.41465 4.61520503
4 1.41465 4.59456287
5 1.41465 4.59456287
6 1.41465 4.61520503
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.872501647881470
Compensation charge over fine fft grid = 1.872502286816893
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.34245 -0.77468 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00014 0.00000 ...
-0.77468 1.02849 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00000 -0.00017 0.00000 ...
0.00000 0.00000 0.06900 0.00000 -0.00003 -0.19389 0.00000 0.00014 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06915 0.00000 0.00000 -0.19433 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00003 0.00000 0.06900 0.00014 0.00000 -0.19389 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.19389 0.00000 0.00014 0.17396 0.00000 -0.00062 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.19433 0.00000 0.00000 0.17543 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00014 0.00000 -0.19389 -0.00062 0.00000 0.17396 0.00000 0.00000 0.00000 0.00000 ...
-0.00009 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.12334 0.00000 -0.00008 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.12345 0.00000 0.00002 ...
0.00014 -0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 0.12352 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.12345 ...
... only 12 components have been written...
Atom # 6
0.62207 -1.78247 0.00018 0.00000 0.00018 -0.00126 0.00000 -0.00126
-1.78247 5.17150 -0.00048 0.00000 -0.00048 0.00341 0.00000 0.00341
0.00018 -0.00048 -0.31738 0.00000 -0.00140 1.01261 0.00000 0.00757
0.00000 0.00000 0.00000 -0.31828 0.00000 0.00000 1.01757 0.00000
0.00018 -0.00048 -0.00140 0.00000 -0.31738 0.00757 0.00000 1.01261
-0.00126 0.00341 1.01261 0.00000 0.00757 -0.52091 0.00000 -0.03919
0.00000 0.00000 0.00000 1.01757 0.00000 0.00000 -0.54704 0.00000
-0.00126 0.00341 0.00757 0.00000 1.01261 -0.03919 0.00000 -0.52091
Augmentation waves occupancies Rhoij:
Atom # 1
1.32364 0.04934 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00783 0.00000 0.03689 0.00000 ...
0.04934 0.00410 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00142 0.00000 0.00288 0.00000 ...
0.00000 0.00000 0.97543 0.00000 0.02279 0.04049 0.00000 0.00236 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.09368 0.00000 0.00000 0.04927 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.02279 0.00000 0.97543 0.00236 0.00000 0.04049 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.04049 0.00000 0.00236 0.00208 0.00000 0.00017 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.04927 0.00000 0.00000 0.00277 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00236 0.00000 0.04049 0.00017 0.00000 0.00208 0.00000 0.00000 0.00000 0.00000 ...
0.00783 0.00142 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.17764 0.00000 -0.10169 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.15814 0.00000 -0.09537 ...
0.03689 0.00288 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10169 0.00000 0.11928 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09537 0.00000 0.15814 ...
... only 12 components have been written...
Atom # 6
1.97728 0.02822 0.00035 0.00000 0.00035 -0.00062 0.00000 -0.00062
0.02822 0.00123 -0.00194 0.00000 -0.00194 -0.00010 0.00000 -0.00010
0.00035 -0.00194 1.87489 0.00000 -0.08379 0.04004 0.00000 0.00562
0.00000 0.00000 0.00000 1.77937 0.00000 0.00000 0.04303 0.00000
0.00035 -0.00194 -0.08379 0.00000 1.87489 0.00562 0.00000 0.04004
-0.00062 -0.00010 0.04004 0.00000 0.00562 0.00101 0.00000 0.00035
0.00000 0.00000 0.00000 0.04303 0.00000 0.00000 0.00117 0.00000
-0.00062 -0.00010 0.00562 0.00000 0.04004 0.00035 0.00000 0.00101
Fermi-contact Term Calculation
Atom 1, typat 1: FC = 71.6428
Atom 2, typat 1: FC = 71.6428
Atom 3, typat 2: FC = 15.3904
Atom 4, typat 2: FC = 15.3904
Atom 5, typat 2: FC = 15.3904
Atom 6, typat 2: FC = 15.3904
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 78.478E-08; max= 14.367E-05
reduced coordinates (array xred) for 6 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
0.307100000000 0.307100000000 0.000000000000
0.807100000000 0.192900000000 0.500000000000
0.192900000000 0.807100000000 0.500000000000
0.692900000000 0.692900000000 0.000000000000
rms dE/dt= 3.1783E-02; max dE/dt= 4.7674E-02; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.047674072800 0.047674072800 0.000000000000
4 0.047674072800 -0.047674072800 -0.000000000000
5 -0.047674072800 0.047674072800 0.000000000000
6 -0.047674072800 -0.047674072800 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.36899995877387 2.36899995877387 1.59324997227373
3 1.45503977467891 1.45503977467891 0.00000000000000
4 3.82403973345279 0.91396018409496 1.59324997227373
5 0.91396018409496 3.82403973345279 1.59324997227373
6 3.28296014286883 3.28296014286883 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00532461654818 -0.00532461654818 -0.00000000000000
4 -0.00532461654818 0.00532461654818 0.00000000000000
5 0.00532461654818 -0.00532461654818 -0.00000000000000
6 0.00532461654818 0.00532461654818 0.00000000000000
frms,max,avg= 3.5497444E-03 5.3246165E-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 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.27380276861482 -0.27380276861482 -0.00000000000000
4 -0.27380276861482 0.27380276861482 0.00000000000000
5 0.27380276861482 -0.27380276861482 -0.00000000000000
6 0.27380276861482 0.27380276861482 0.00000000000000
frms,max,avg= 1.8253518E-01 2.7380277E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 8.953522261800 8.953522261800 8.953522261800 bohr
= 4.737999917548 4.737999917548 4.737999917548 angstroms
Fermi (or HOMO) energy (hartree) = 0.07642 Average Vxc (hartree)= -0.40373
Eigenvalues (hartree) for nkpt= 30 k points:
kpt# 1, nband= 17, wtk= 0.02083, kpt= 0.0625 0.0625 0.0833 (reduced coord)
-0.62438 -0.55246 -0.55026 -0.52925 -0.22409 -0.07798 -0.06884 -0.06550
-0.03467 -0.01883 0.00296 0.01878 0.02014 0.04989 0.05409 0.07642
0.14512
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 : 3.32150123196709E+01
hartree : 2.02267334035261E+01
xc : -2.03445901340298E+01
Ewald energy : -5.55152252379053E+01
psp_core : 4.93500515405330E+00
local_psp : -6.50312038348410E+01
spherical_terms : 1.07172637045102E+01
total_energy : -7.17970046250155E+01
total_energy_eV : -1.95369585284949E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.32370079454970E+00
Ewald energy : -5.55152252379053E+01
psp_core : 4.93500515405330E+00
xc_dc : -2.13950014405330E+01
spherical_terms : 5.50193913642276E+00
total_energy_dc : -7.17969831825119E+01
total_energy_dc_eV : -1.95369526936930E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.78176879E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.78176879E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.50058305E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.7825E+00 GPa]
- sigma(1 1)= -1.99526493E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.99526493E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -7.35696809E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 8.9535222618E+00 8.9535222618E+00 8.9535222618E+00 Bohr
amu 1.18710000E+02 1.59994000E+01
ecut 1.50000000E+01 Hartree
etotal -7.1796983183E+01
fcart -0.0000000000E+00 -0.0000000000E+00 -6.9869297608E-31
-0.0000000000E+00 -0.0000000000E+00 -6.9869297608E-31
-5.3246165482E-03 -5.3246165482E-03 -4.8908508326E-30
-5.3246165482E-03 5.3246165482E-03 7.1616030049E-30
5.3246165482E-03 -5.3246165482E-03 -4.3668311005E-30
5.3246165482E-03 5.3246165482E-03 3.4934648804E-30
- fftalg 512
ixc -101130
kpt 6.25000000E-02 6.25000000E-02 8.33333333E-02
1.87500000E-01 6.25000000E-02 8.33333333E-02
3.12500000E-01 6.25000000E-02 8.33333333E-02
4.37500000E-01 6.25000000E-02 8.33333333E-02
1.87500000E-01 1.87500000E-01 8.33333333E-02
3.12500000E-01 1.87500000E-01 8.33333333E-02
4.37500000E-01 1.87500000E-01 8.33333333E-02
3.12500000E-01 3.12500000E-01 8.33333333E-02
4.37500000E-01 3.12500000E-01 8.33333333E-02
4.37500000E-01 4.37500000E-01 8.33333333E-02
6.25000000E-02 6.25000000E-02 2.50000000E-01
1.87500000E-01 6.25000000E-02 2.50000000E-01
3.12500000E-01 6.25000000E-02 2.50000000E-01
4.37500000E-01 6.25000000E-02 2.50000000E-01
1.87500000E-01 1.87500000E-01 2.50000000E-01
3.12500000E-01 1.87500000E-01 2.50000000E-01
4.37500000E-01 1.87500000E-01 2.50000000E-01
3.12500000E-01 3.12500000E-01 2.50000000E-01
4.37500000E-01 3.12500000E-01 2.50000000E-01
4.37500000E-01 4.37500000E-01 2.50000000E-01
6.25000000E-02 6.25000000E-02 4.16666667E-01
1.87500000E-01 6.25000000E-02 4.16666667E-01
3.12500000E-01 6.25000000E-02 4.16666667E-01
4.37500000E-01 6.25000000E-02 4.16666667E-01
1.87500000E-01 1.87500000E-01 4.16666667E-01
3.12500000E-01 1.87500000E-01 4.16666667E-01
4.37500000E-01 1.87500000E-01 4.16666667E-01
3.12500000E-01 3.12500000E-01 4.16666667E-01
4.37500000E-01 3.12500000E-01 4.16666667E-01
4.37500000E-01 4.37500000E-01 4.16666667E-01
kptrlatt 8 0 0 0 8 0 0 0 6
kptrlen 3.61296733E+01
P mkmem 30
natom 6
nband 17
ngfft 32 32 24
ngfftdg 40 40 27
nkpt 30
nstep 10
nsym 16
ntypat 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 0.000000
pawecutdg 2.00000000E+01 Hartree
prtden 0
prteig 0
prtwf 0
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 6.7254115661E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 136
strten -6.7817687922E-05 -6.7817687922E-05 -2.5005830485E-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
-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
tolvrs 1.00000000E-18
typat 1 1 2 2 2 2
useylm 1
wtk 0.02083 0.04167 0.04167 0.04167 0.02083 0.04167
0.04167 0.02083 0.04167 0.02083 0.02083 0.04167
0.04167 0.04167 0.02083 0.04167 0.04167 0.02083
0.04167 0.02083 0.02083 0.04167 0.04167 0.04167
0.02083 0.04167 0.04167 0.02083 0.04167 0.02083
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.3689999588E+00 2.3689999588E+00 1.5932499723E+00
1.4550397747E+00 1.4550397747E+00 0.0000000000E+00
3.8240397335E+00 9.1396018409E-01 1.5932499723E+00
9.1396018409E-01 3.8240397335E+00 1.5932499723E+00
3.2829601429E+00 3.2829601429E+00 0.0000000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.4767611309E+00 4.4767611309E+00 3.0108061088E+00
2.7496266866E+00 2.7496266866E+00 0.0000000000E+00
7.2263878175E+00 1.7271344443E+00 3.0108061088E+00
1.7271344443E+00 7.2263878175E+00 3.0108061088E+00
6.2038955752E+00 6.2038955752E+00 0.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
3.0710000000E-01 3.0710000000E-01 0.0000000000E+00
8.0710000000E-01 1.9290000000E-01 5.0000000000E-01
1.9290000000E-01 8.0710000000E-01 5.0000000000E-01
6.9290000000E-01 6.9290000000E-01 0.0000000000E+00
znucl 50.00000 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] 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
-
- [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] 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
-
- [4] 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
-
- [5] 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
-
- [6] 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= 21.1 wall= 21.2
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 21.1 wall= 21.2
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