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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 : Wed 18 Sep 2024.
- ( at 17h21 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop/tests/TestBot_MPI1/gwr_t08/t08.abi
- output file -> t08.abo
- root for input files -> t08i
- root for output files -> t08o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop/tests/Pspdir/Psdj_paw_pw_std/Li.xml
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop/tests/Pspdir/Psdj_paw_pw_std/F.xml
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 9
lnmax = 5 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 1
mpw = 331 nfft = 8000 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 7.432 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.053 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 9
lnmax = 5 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 1
- mband = 40 mffmem = 1 mkmem = 1
mpw = 331 nfft = 8000 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 7.647 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.204 Mbytes ; DEN or POT disk file : 0.208 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 --------
- iomode 1
acell 7.7034756000E+00 7.7034756000E+00 7.7034756000E+00 Bohr
amu 6.94100000E+00 1.89984032E+01
ecut 1.50000000E+01 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 4.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 1
istwfk 1
ixc -1012
jdtset 1 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 5.44717984E+00
P mkmem 1
natom 2
nband1 10
nband2 40
ndtset 2
ngfft 20 20 20
ngfftdg 30 30 30
nkpt 1
nsym 48
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 6
pawecutdg 3.00000000E+01 Hartree
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 225
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
tolvrs1 1.00000000E-08
tolvrs2 0.00000000E+00
typat 1 2
useylm 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-2.0382518572E+00 -4.3552371229E-18 4.3552371229E-18
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-3.8517378000E+00 -8.2302054061E-18 8.2302054061E-18
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 -5.0000000000E-01 -5.0000000000E-01
znucl 3.00000 9.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 331, }
cutoff_energies: {ecut: 15.0, pawecutdg: 30.0, }
electrons: {nelect: 1.00000000E+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)= 0.0000000 3.8517378 3.8517378 G(1)= -0.1298115 0.1298115 0.1298115
R(2)= 3.8517378 0.0000000 3.8517378 G(2)= 0.1298115 -0.1298115 0.1298115
R(3)= 3.8517378 3.8517378 0.0000000 G(3)= 0.1298115 0.1298115 -0.1298115
Unit cell volume ucvol= 1.1428787E+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)= 15.000 => boxcut(ratio)= 2.10595
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 30.000 => boxcut(ratio)= 2.23618
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 37.503592 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop/tests/Pspdir/Psdj_paw_pw_std/Li.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop/tests/Pspdir/Psdj_paw_pw_std/Li.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop/tests/Pspdir/Psdj_paw_pw_std/Li.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 5 (lmn_size= 9), orbitals= 0 0 0 1 1
Spheres core radius: rc_sph= 1.60264751
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.17851E-02 BB= 0.53552E-02
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = 1.30023672
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 1742 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_develop/tests/Pspdir/Psdj_paw_pw_std/F.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop/tests/Pspdir/Psdj_paw_pw_std/F.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_develop/tests/Pspdir/Psdj_paw_pw_std/F.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.40288605
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.65105E-03 BB= 0.58595E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.20455331
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 1764 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
1.16763105E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 331.000 331.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -31.724159902180 -3.172E+01 4.265E-02 2.277E+01
ETOT 2 -31.665350952243 5.881E-02 2.168E-03 6.730E+00
ETOT 3 -31.660091419843 5.260E-03 2.298E-03 8.026E-01
ETOT 4 -31.660202535726 -1.111E-04 7.267E-04 7.542E-03
ETOT 5 -31.660229641437 -2.711E-05 1.540E-04 2.083E-03
ETOT 6 -31.660223993495 5.648E-06 4.750E-05 1.929E-06
ETOT 7 -31.660224026606 -3.311E-08 9.918E-06 1.880E-07
ETOT 8 -31.660224027812 -1.206E-09 2.871E-06 5.229E-09
At SCF step 8 nres2 = 5.23E-09 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64223153E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.64223153E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.64223153E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8517378, 3.8517378, ]
- [ 3.8517378, 0.0000000, 3.8517378, ]
- [ 3.8517378, 3.8517378, 0.0000000, ]
lattice_lengths: [ 5.44718, 5.44718, 5.44718, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1428787E+02
convergence: {deltae: -1.206E-09, res2: 5.229E-09, residm: 2.871E-06, diffor: null, }
etotal : -3.16602240E+01
entropy : 0.00000000E+00
fermie : 1.08620937E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.64223153E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.64223153E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.64223153E-03, ]
pressure_GPa: 4.8316E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Li]
- [ 5.0000E-01, -5.0000E-01, -5.0000E-01, F]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.60265 2.05904777
2 1.40289 5.90992809
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 2.388815982425787
Compensation charge over fine fft grid = 2.388829002215318
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-1.94238 0.17496 0.32546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.17496 -0.00421 0.03428 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.32546 0.03428 0.28920 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00640 0.00000 0.00000 -0.02471 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00640 0.00000 0.00000 -0.02471 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00640 0.00000 0.00000 -0.02471
0.00000 0.00000 0.00000 -0.02471 0.00000 0.00000 -0.09530 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.02471 0.00000 0.00000 -0.09530 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.02471 0.00000 0.00000 -0.09530
Atom # 2
0.30807 -0.50008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.50008 0.92814 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.47243 0.00000 0.00000 0.70075 0.00000 0.00000
0.00000 0.00000 0.00000 -0.47243 0.00000 0.00000 0.70075 0.00000
0.00000 0.00000 0.00000 0.00000 -0.47243 0.00000 0.00000 0.70075
0.00000 0.00000 0.70075 0.00000 0.00000 0.19676 0.00000 0.00000
0.00000 0.00000 0.00000 0.70075 0.00000 0.00000 0.19676 0.00000
0.00000 0.00000 0.00000 0.00000 0.70075 0.00000 0.00000 0.19676
Augmentation waves occupancies Rhoij:
Atom # 1
2.08333 0.87810 -0.18793 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.87810 1.23243 -0.15110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.18793 -0.15110 0.02295 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 30.14907 0.00000 0.00000 -6.74229 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 30.14907 0.00000 0.00000 -6.74229 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 30.14907 0.00000 0.00000 -6.74229
0.00000 0.00000 0.00000 -6.74229 0.00000 0.00000 1.50779 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -6.74229 0.00000 0.00000 1.50779 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -6.74229 0.00000 0.00000 1.50779
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 3 components have a value greater than 25.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 2
1.89425 0.06889 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.06889 0.00261 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 2.18705 0.00000 0.00000 0.06340 0.00000 0.00000
0.00000 0.00000 0.00000 2.18705 0.00000 0.00000 0.06340 0.00000
0.00000 0.00000 0.00000 0.00000 2.18705 0.00000 0.00000 0.06340
0.00000 0.00000 0.06340 0.00000 0.00000 0.00184 0.00000 0.00000
0.00000 0.00000 0.00000 0.06340 0.00000 0.00000 0.00184 0.00000
0.00000 0.00000 0.00000 0.00000 0.06340 0.00000 0.00000 0.00184
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.599E-08; max= 28.709E-07
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 -0.500000000000 -0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; 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 -2.03825185722459 -0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 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= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.703475600000 7.703475600000 7.703475600000 bohr
= 4.076503714449 4.076503714449 4.076503714449 angstroms
prteigrs : about to open file t08o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.01086 Average Vxc (hartree)= -0.35184
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.57659 -0.71162 0.01086 0.01086 0.01086 0.25733 0.75898 0.75898
0.75898 0.80166
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.17988519573451E+01
hartree : 9.01091403028306E+00
xc : -4.01101613304150E+00
Ewald energy : -2.02305295457931E+01
psp_core : 1.02165789007405E+00
local_psp : -2.57380549664699E+01
spherical_terms : -3.51202393358703E+00
total_energy : -3.16602007011894E+01
total_energy_eV : -8.61517874364706E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.51124898695376E+00
Ewald energy : -2.02305295457931E+01
psp_core : 1.02165789007405E+00
xc_dc : -7.76559047699863E+00
spherical_terms : -1.74512908140514E-01
total_energy_dc : -3.16602240278120E+01
total_energy_dc_eV : -8.61518509114388E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.64223153E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.64223153E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.64223153E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 4.8316E+01 GPa]
- sigma(1 1)= -4.83161115E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -4.83161115E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -4.83161115E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 1, mband: 40, nsppol: 1, nspinor: 1, nspden: 1, mpw: 331, }
cutoff_energies: {ecut: 15.0, pawecutdg: 30.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 6, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
.Using double precision arithmetic; gwpc = 8
- Reading GS density from: t08o_DS1_DEN
--------------------------------------------------------------------------------
====================================
==== Info on PAW TABulated data ====
====================================
******************************
**** Atom type 1 ****
******************************
Number of (n,l) elements ....................... 5
Number of (l,m,n) elements ..................... 9
Number of (i,j) elements (packed form) ......... 15
Max L+1 leading to non-zero Gaunt .............. 3
Max L+1 leading to non-zero Gaunt (pawlcutd) ... 3
lmn2_size ...................................... 45
lmnmix_sz ...................................... 45
Size of radial mesh ............................ 1276
Size of radial mesh for partial waves........... 2001
Size of radial mesh for [pseudo] core density... 1276
Size of radial mesh for [pseudo] kin core density 0
Size of radial mesh for pseudo valence density.. 2001
No of Q-points for tcorespl/tvalespl/tcoretauspl 3001
No of Q-points for the radial shape functions .. 0
Radial shape function type ..................... 3
shape_lambda ................................... 0
Use pseudized core density ..................... 0
Option for the use of hat density in XC terms .. 0
Use DFT+U ...................................... 0
Use Local Exact exchange ....................... 0
Use potential zero ............................. 0
Use spin-orbit coupling ........................ 0
Has Fock ...................................... 2
Has kij ...................................... 0
Has tproj ...................................... 0
Has tvale ...................................... 1
Has coretau .................................... 0
Has vhtnzc ..................................... 2
Has vhnzc ...................................... 2
Has vminushalf ................................. 0
Has nabla ...................................... 0
Has nablaphi ................................... 0
Has shapefuncg ................................. 0
Has wvl ........................................ 0
beta ............................................ -6.03111374E+00
1/q d(tNcore(q))/dq for q=0 ..................... 0.00000000E+00
d^2(tNcore(q))/dq^2 for q=0 ..................... 0.00000000E+00
1/q d(tNvale(q))/dq for q=0 ..................... -2.58553992E+02
Core-core Fock energy .......................... 0.00000000E+00
XC energy for the core density .................. 0.00000000E+00
Lamb shielding due to core density .............. 0.00000000E+00
Radius of the PAW sphere ........................ 1.60264751E+00
Compensation charge radius (if >rshp, g(r)=0) ... 1.30023672E+00
******************************
**** Atom type 2 ****
******************************
Number of (n,l) elements ....................... 4
Number of (l,m,n) elements ..................... 8
Number of (i,j) elements (packed form) ......... 10
Max L+1 leading to non-zero Gaunt .............. 3
Max L+1 leading to non-zero Gaunt (pawlcutd) ... 3
lmn2_size ...................................... 36
lmnmix_sz ...................................... 36
Size of radial mesh ............................ 1316
Size of radial mesh for partial waves........... 2001
Size of radial mesh for [pseudo] core density... 1316
Size of radial mesh for [pseudo] kin core density 0
Size of radial mesh for pseudo valence density.. 2001
No of Q-points for tcorespl/tvalespl/tcoretauspl 3001
No of Q-points for the radial shape functions .. 0
Radial shape function type ..................... 2
shape_lambda ................................... 0
Use pseudized core density ..................... 1
Option for the use of hat density in XC terms .. 0
Use DFT+U ...................................... 0
Use Local Exact exchange ....................... 0
Use potential zero ............................. 0
Use spin-orbit coupling ........................ 0
Has Fock ...................................... 2
Has kij ...................................... 0
Has tproj ...................................... 0
Has tvale ...................................... 1
Has coretau .................................... 0
Has vhtnzc ..................................... 2
Has vhnzc ...................................... 2
Has vminushalf ................................. 0
Has nabla ...................................... 0
Has nablaphi ................................... 0
Has shapefuncg ................................. 0
Has wvl ........................................ 0
beta ............................................ -5.82285041E+00
1/q d(tNcore(q))/dq for q=0 ..................... -1.17194919E-03
d^2(tNcore(q))/dq^2 for q=0 ..................... 1.00000000E+00
1/q d(tNvale(q))/dq for q=0 ..................... -1.41207447E+02
Core-core Fock energy .......................... -5.31743243E+00
XC energy for the core density .................. -4.76284634E+00
Lamb shielding due to core density .............. 0.00000000E+00
Radius of the PAW sphere ........................ 1.40288605E+00
Compensation charge radius (if >rshp, g(r)=0) ... 1.20455331E+00
Sigma parameter in gaussian shape function ...... 1.20455331E+00
Total charge density [el/Bohr^3]
) Maximum= 1.8030E+00 at reduced coord. 0.5000 0.5000 0.5000
) Minimum= 1.3953E-03 at reduced coord. 0.2667 0.2333 0.2333
Integrated= 1.0000E+01
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-1.94238 0.17496 0.32546 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.17496 -0.00421 0.03428 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.32546 0.03428 0.28920 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00640 0.00000 0.00000 -0.02471 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00640 0.00000 0.00000 -0.02471 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00640 0.00000 0.00000 -0.02471
0.00000 0.00000 0.00000 -0.02471 0.00000 0.00000 -0.09530 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.02471 0.00000 0.00000 -0.09530 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.02471 0.00000 0.00000 -0.09530
Atom # 2
0.30807 -0.50008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.50008 0.92814 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.47243 0.00000 0.00000 0.70075 0.00000 0.00000
0.00000 0.00000 0.00000 -0.47243 0.00000 0.00000 0.70075 0.00000
0.00000 0.00000 0.00000 0.00000 -0.47243 0.00000 0.00000 0.70075
0.00000 0.00000 0.70075 0.00000 0.00000 0.19675 0.00000 0.00000
0.00000 0.00000 0.00000 0.70075 0.00000 0.00000 0.19675 0.00000
0.00000 0.00000 0.00000 0.00000 0.70075 0.00000 0.00000 0.19675
Augmentation waves occupancies Rhoij:
Atom # 1
2.08333 0.87810 -0.18793 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.87810 1.23243 -0.15110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.18793 -0.15110 0.02295 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 30.14907 0.00000 0.00000 -6.74229 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 30.14907 0.00000 0.00000 -6.74229 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 30.14907 0.00000 0.00000 -6.74229
0.00000 0.00000 0.00000 -6.74229 0.00000 0.00000 1.50779 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -6.74229 0.00000 0.00000 1.50779 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -6.74229 0.00000 0.00000 1.50779
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 3 components have a value greater than 25.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 2
1.89425 0.06889 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.06889 0.00261 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 2.18705 0.00000 0.00000 0.06340 0.00000 0.00000
0.00000 0.00000 0.00000 2.18705 0.00000 0.00000 0.06340 0.00000
0.00000 0.00000 0.00000 0.00000 2.18705 0.00000 0.00000 0.06340
0.00000 0.00000 0.06340 0.00000 0.00000 0.00184 0.00000 0.00000
0.00000 0.00000 0.00000 0.06340 0.00000 0.00000 0.00184 0.00000
0.00000 0.00000 0.00000 0.00000 0.06340 0.00000 0.00000 0.00184
setmesh: FFT mesh size selected = 15x 15x 15
total number of points = 3375
Computing oscilator matrix elements for CC4S.
Writing Gridvectors metadata to file: t08o_DS2_GridVectors.yaml
Writing CoulombVertex metadata to file: t08o_DS2_CoulombVertex.yaml
Writing CoulombPotential metadata to file: t08o_DS2_CoulombPotential.yaml
Writing CoulombPotential data to file: t08o_DS2_CoulombPotential.elements
Writing CoulombVertex data to file: t08o_DS2_CoulombVertex.elements
Reading norm of Coulomb vertex for testing purposes with ng: 4
List of g-vectors in the Coulomb vertex:
1 : [0, 0, 0]
2 : [1, 0, 0]
3 : [-1, 0, 0]
4 : [0, 1, 0]
For band1: 1 , band2: 1
7.60297E-01 2.00461E-01 2.00461E-01 2.00461E-01
For band1: 1 , band2: 2
0.00000E+00 2.20958E-02 2.20958E-02 2.20958E-02
For band1: 1 , band2: 3
0.00000E+00 4.33108E-03 4.33108E-03 1.13992E-03
For band1: 1 , band2: 4
0.00000E+00 5.63151E-03 5.63151E-03 1.91589E-02
For band1: 1 , band2: 5
0.00000E+00 1.78655E-02 1.78655E-02 1.13402E-03
=== KS gaps after direct diagonalization ===
Direct band gap semiconductor
Fundamental gap: 6.707 (eV)
VBM: 0.296 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
CBM: 7.002 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Direct gap: 6.707 (eV) at k: [ 0.0000E+00, 0.0000E+00, 0.0000E+00]
Writing Eigenenergies metadata to file: t08o_DS2_EigenEnergies.yaml
Writing Eigenenergies to file: t08o_DS2_EigenEnergies.elements
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode 1
acell 7.7034756000E+00 7.7034756000E+00 7.7034756000E+00 Bohr
amu 6.94100000E+00 1.89984032E+01
ecut 1.50000000E+01 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 4.00000000E+00 Hartree
etotal1 -3.1660224028E+01
etotal2 0.0000000000E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getden1 0
getden2 1
istwfk 1
ixc -1012
jdtset 1 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 5.44717984E+00
P mkmem 1
natom 2
nband1 10
nband2 40
ndtset 2
ngfft 20 20 20
ngfftdg 30 30 30
nkpt 1
nsym 48
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 6
pawecutdg 3.00000000E+01 Hartree
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 225
strten1 -1.6422315265E-03 -1.6422315265E-03 -1.6422315265E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
tolvrs1 1.00000000E-08
tolvrs2 0.00000000E+00
typat 1 2
useylm 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-2.0382518572E+00 -4.3552371229E-18 4.3552371229E-18
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-3.8517378000E+00 -8.2302054061E-18 8.2302054061E-18
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 -5.0000000000E-01 -5.0000000000E-01
znucl 3.00000 9.00000
================================================================================
- 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] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] 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
-
- [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= 7.1 wall= 7.1
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 7.1 wall= 7.1
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