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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 19h02 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutoplugs_tw90_4/tw90_4.abi
- output file -> tw90_4.abo
- root for input files -> tw90_4i
- root for output files -> tw90_4o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Si.xml
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 5 mffmem = 1 mkmem = 8
mpw = 150 nfft = 4096 nkpt = 8
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 6.386 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.094 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 14 mffmem = 1 mkmem = 8
mpw = 150 nfft = 4096 nkpt = 8
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 5.237 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.258 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 14 mffmem = 1 mkmem = 64
mpw = 150 nfft = 4096 nkpt = 64
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 7.593 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 2.053 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 --------
acell 1.0263000000E+01 1.0263000000E+01 1.0263000000E+01 Bohr
amu 2.80855000E+01
diemac1 1.20000000E+01
diemac2 1.00000000E+06
diemac3 1.00000000E+06
ecut 5.00000000E+00 Hartree
enunit1 2
enunit2 0
enunit3 0
- fftalg 512
getden1 0
getden2 1
getden3 2
getwfk1 0
getwfk2 1
getwfk3 2
iscf1 17
iscf2 -2
iscf3 -2
istwfk1 2 0 3 0 0 0 7 0
istwfk2 2 0 3 0 0 0 7 0
istwfk3 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0
ixc -1012
jdtset 1 2 3
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
-2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kptopt1 1
kptopt2 1
kptopt3 3
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.90281476E+01
P mkmem1 8
P mkmem2 8
P mkmem3 64
natom 2
nband1 5
nband2 14
nband3 14
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
ndtset 3
ngfft 16 16 16
ngfftdg 30 30 30
nkpt1 8
nkpt2 8
nkpt3 64
nstep1 100
nstep2 200
nstep3 0
nsym 24
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000
optforces 1
pawecutdg 2.00000000E+01 Hartree
prtvol1 0
prtvol2 1
prtvol3 1
prtwant1 0
prtwant2 0
prtwant3 2
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 227
symmorphi 0
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
tolvrs1 1.00000000E-10
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-10
tolwfr3 1.00000000E-10
typat 1 1
useylm 1
wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk2 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563
w90iniprj1 1
w90iniprj2 1
w90iniprj3 2
w90prtunk1 0
w90prtunk2 0
w90prtunk3 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3577364229E+00 1.3577364229E+00 1.3577364229E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5657500000E+00 2.5657500000E+00 2.5657500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 8, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
cutoff_energies: {ecut: 5.0, pawecutdg: 20.0, }
electrons: {nelect: 8.00000000E+00, 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 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
Unit cell volume ucvol= 2.7024832E+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= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.19033
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 20.000 => boxcut(ratio)= 2.05572
--- 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_pw_std/Si.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Si.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_pw_std/Si.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.90944987
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.43309E-03 BB= 0.60633E-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 = 1.60149249
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 1772 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
6.27202540E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 144.641 144.601
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 100, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -7.9926966706992 -7.993E+00 3.173E-02 1.398E+00 0.000E+00 0.000E+00
ETOT 2 -8.0280939749723 -3.540E-02 1.151E-04 1.885E-01 3.148E-28 3.148E-28
ETOT 3 -8.0266285208715 1.465E-03 1.596E-05 4.019E-03 8.291E-27 8.396E-27
ETOT 4 -8.0266261988152 2.322E-06 2.274E-06 7.098E-04 7.556E-27 1.679E-27
ETOT 5 -8.0266325577599 -6.359E-06 1.583E-07 3.412E-05 4.198E-27 2.519E-27
ETOT 6 -8.0266322442110 3.135E-07 2.326E-08 1.318E-06 2.256E-27 5.772E-28
ETOT 7 -8.0266322345608 9.650E-09 2.643E-09 2.363E-08 7.215E-28 1.443E-28
ETOT 8 -8.0266322345104 5.040E-11 4.208E-10 6.819E-10 1.377E-28 6.559E-30
ETOT 9 -8.0266322345174 -6.933E-12 5.475E-11 4.234E-11 6.559E-30 0.000E+00
At SCF step 9 nres2 = 4.23E-11 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.48954977E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.48954977E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.48954977E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1315000, 5.1315000, ]
- [ 5.1315000, 0.0000000, 5.1315000, ]
- [ 5.1315000, 5.1315000, 0.0000000, ]
lattice_lengths: [ 7.25704, 7.25704, 7.25704, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7024832E+02
convergence: {deltae: -6.933E-12, res2: 4.234E-11, residm: 5.475E-11, diffor: 6.559E-30, }
etotal : -8.02663223E+00
entropy : 0.00000000E+00
fermie : 1.97271590E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.48954977E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.48954977E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.48954977E-05, ]
pressure_GPa: -1.6151E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -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 1.90945 1.54981607
2 1.90945 1.51878208
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.255200919310600
Compensation charge over fine fft grid = -0.255201897614920
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.47217 73.66401 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
73.66401 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13282 0.00000 0.00000 -1.06983 0.00000 0.00000
0.00000 0.00000 0.00000 0.13282 0.00000 0.00000 -1.06983 0.00000
0.00000 0.00000 0.00000 0.00000 0.13282 0.00000 0.00000 -1.06983
0.00000 0.00000 -1.06983 0.00000 0.00000 7.65141 0.00000 0.00000
0.00000 0.00000 0.00000 -1.06983 0.00000 0.00000 7.65141 0.00000
0.00000 0.00000 0.00000 0.00000 -1.06983 0.00000 0.00000 7.65141
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 100.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 2
0.47217 73.66400 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
73.66400 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13282 0.00000 0.00000 -1.06983 0.00000 0.00000
0.00000 0.00000 0.00000 0.13282 0.00000 0.00000 -1.06983 0.00000
0.00000 0.00000 0.00000 0.00000 0.13282 0.00000 0.00000 -1.06983
0.00000 0.00000 -1.06983 0.00000 0.00000 7.65141 0.00000 0.00000
0.00000 0.00000 0.00000 -1.06983 0.00000 0.00000 7.65141 0.00000
0.00000 0.00000 0.00000 0.00000 -1.06983 0.00000 0.00000 7.65141
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 100.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Total pseudopotential strength Dij (eV):
Atom # 1
12.84843 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
********* ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 3.61415 0.00000 0.00000 -29.11163 0.00000 0.00000
0.00000 0.00000 0.00000 3.61415 0.00000 0.00000 -29.11163 0.00000
0.00000 0.00000 0.00000 0.00000 3.61415 0.00000 0.00000 -29.11163
0.00000 0.00000 -29.11163 0.00000 0.00000 208.20545 0.00000 0.00000
0.00000 0.00000 0.00000 -29.11163 0.00000 0.00000 208.20545 0.00000
0.00000 0.00000 0.00000 0.00000 -29.11163 0.00000 0.00000 208.20545
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 2721.1).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 2
12.84843 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
********* ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 3.61415 0.00000 0.00000 -29.11163 0.00000 0.00000
0.00000 0.00000 0.00000 3.61415 0.00000 0.00000 -29.11163 0.00000
0.00000 0.00000 0.00000 0.00000 3.61415 0.00000 0.00000 -29.11163
0.00000 0.00000 -29.11163 0.00000 0.00000 208.20540 0.00000 0.00000
0.00000 0.00000 0.00000 -29.11163 0.00000 0.00000 208.20540 0.00000
0.00000 0.00000 0.00000 0.00000 -29.11163 0.00000 0.00000 208.20540
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 2721.1).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Augmentation waves occupancies Rhoij:
Atom # 1
1.06422 0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.15673 0.00000 0.00000 0.00642 0.00000 0.00000
0.00000 0.00000 0.00000 1.15673 0.00000 0.00000 0.00642 0.00000
0.00000 0.00000 0.00000 0.00000 1.15673 0.00000 0.00000 0.00642
0.00000 0.00000 0.00642 0.00000 0.00000 0.00005 0.00000 0.00000
0.00000 0.00000 0.00000 0.00642 0.00000 0.00000 0.00005 0.00000
0.00000 0.00000 0.00000 0.00000 0.00642 0.00000 0.00000 0.00005
Atom # 2
1.06422 0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.15673 0.00000 0.00000 0.00642 0.00000 0.00000
0.00000 0.00000 0.00000 1.15673 0.00000 0.00000 0.00642 0.00000
0.00000 0.00000 0.00000 0.00000 1.15673 0.00000 0.00000 0.00642
0.00000 0.00000 0.00642 0.00000 0.00000 0.00005 0.00000 0.00000
0.00000 0.00000 0.00000 0.00642 0.00000 0.00000 0.00005 0.00000
0.00000 0.00000 0.00000 0.00000 0.00642 0.00000 0.00000 0.00005
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.935E-13; max= 54.752E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
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 1.35773642293979 1.35773642293979 1.35773642293979
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= 10.263000000000 10.263000000000 10.263000000000 bohr
= 5.430945691759 5.430945691759 5.430945691759 angstroms
prteigrs : about to open file tw90_4o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.19727 Average Vxc (hartree)= -0.35590
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 5, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.24391 0.19727 0.19727 0.19727 0.29002
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 5.36803 Average Vxc (eV)= -9.68459
Eigenvalues ( eV ) for nkpt= 8 k points:
kpt# 1, nband= 5, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-6.63719 5.36803 5.36803 5.36803 7.89190
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 : 3.03678739533017E+00
hartree : 5.54561056188003E-01
xc : -4.82087000194367E+00
Ewald energy : -8.39800922793231E+00
psp_core : 2.32083792626005E-01
local_psp : -2.36486967374163E+00
spherical_terms : 3.73368448080421E+00
total_energy : -8.02663217866921E+00
total_energy_eV : -2.18415769316796E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 8.17083200366566E-02
Ewald energy : -8.39800922793231E+00
psp_core : 2.32083792626005E-01
xc_dc : -1.86645591471868E+00
spherical_terms : 1.92404079547095E+00
total_energy_dc : -8.02663223451737E+00
total_energy_dc_eV : -2.18415770836502E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.48954977E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.48954977E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.48954977E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.6151E+00 GPa]
- sigma(1 1)= 1.61508103E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.61508103E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.61508103E+00 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: 8, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
cutoff_energies: {ecut: 5.0, pawecutdg: 20.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
Unit cell volume ucvol= 2.7024832E+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= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.19033
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 20.000 => boxcut(ratio)= 2.05572
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tw90_4o_DS1_WFK
P newkpt: treating 14 bands with npw= 69 for ikpt= 1 by node 0
P newkpt: treating 14 bands with npw= 150 for ikpt= 2 by node 0
P newkpt: treating 14 bands with npw= 69 for ikpt= 3 by node 0
P newkpt: treating 14 bands with npw= 149 for ikpt= 4 by node 0
P newkpt: treating 14 bands with npw= 143 for ikpt= 5 by node 0
P newkpt: treating 14 bands with npw= 144 for ikpt= 6 by node 0
P newkpt: treating 14 bands with npw= 75 for ikpt= 7 by node 0
P newkpt: treating 14 bands with npw= 144 for ikpt= 8 by node 0
================================================================================
prteigrs : about to open file tw90_4o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
8.37E-12 5.80E-12 1.21E-11 2.34E-11 8.27E-12 2.22E-11 5.51E-11 1.79E-11
6.93E-12 1.48E-11 2.29E-11 2.10E-11 4.93E-11 7.99E-11
-2.4391E-01 1.9727E-01 1.9727E-01 1.9727E-01 2.9002E-01 2.9002E-01
2.9002E-01 3.1453E-01 4.7741E-01 4.9630E-01 4.9630E-01 6.0756E-01
6.0756E-01 6.0756E-01
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1315000, 5.1315000, ]
- [ 5.1315000, 0.0000000, 5.1315000, ]
- [ 5.1315000, 5.1315000, 0.0000000, ]
lattice_lengths: [ 7.25704, 7.25704, 7.25704, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7024832E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.880E-11, diffor: 0.000E+00, }
etotal : -8.02663223E+00
entropy : 0.00000000E+00
fermie : 1.97271590E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90945 1.54981607
2 1.90945 1.51878208
PAW TEST:
==== Compensation charge inside spheres ============
Compensation charge over spherical meshes = -0.255200954249001
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.47217 73.66401 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
73.66401 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13282 0.00000 0.00000 -1.06983 0.00000 0.00000
0.00000 0.00000 0.00000 0.13282 0.00000 0.00000 -1.06983 0.00000
0.00000 0.00000 0.00000 0.00000 0.13282 0.00000 0.00000 -1.06983
0.00000 0.00000 -1.06983 0.00000 0.00000 7.65141 0.00000 0.00000
0.00000 0.00000 0.00000 -1.06983 0.00000 0.00000 7.65141 0.00000
0.00000 0.00000 0.00000 0.00000 -1.06983 0.00000 0.00000 7.65141
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 100.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 2
0.47217 73.66400 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
73.66400 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13282 0.00000 0.00000 -1.06983 0.00000 0.00000
0.00000 0.00000 0.00000 0.13282 0.00000 0.00000 -1.06983 0.00000
0.00000 0.00000 0.00000 0.00000 0.13282 0.00000 0.00000 -1.06983
0.00000 0.00000 -1.06983 0.00000 0.00000 7.65141 0.00000 0.00000
0.00000 0.00000 0.00000 -1.06983 0.00000 0.00000 7.65141 0.00000
0.00000 0.00000 0.00000 0.00000 -1.06983 0.00000 0.00000 7.65141
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 100.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Augmentation waves occupancies Rhoij:
Atom # 1
1.06422 0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.15673 0.00000 0.00000 0.00642 0.00000 0.00000
0.00000 0.00000 0.00000 1.15673 0.00000 0.00000 0.00642 0.00000
0.00000 0.00000 0.00000 0.00000 1.15673 0.00000 0.00000 0.00642
0.00000 0.00000 0.00642 0.00000 0.00000 0.00005 0.00000 0.00000
0.00000 0.00000 0.00000 0.00642 0.00000 0.00000 0.00005 0.00000
0.00000 0.00000 0.00000 0.00000 0.00642 0.00000 0.00000 0.00005
Atom # 2
1.06422 0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.15673 0.00000 0.00000 0.00642 0.00000 0.00000
0.00000 0.00000 0.00000 1.15673 0.00000 0.00000 0.00642 0.00000
0.00000 0.00000 0.00000 0.00000 1.15673 0.00000 0.00000 0.00642
0.00000 0.00000 0.00642 0.00000 0.00000 0.00005 0.00000 0.00000
0.00000 0.00000 0.00000 0.00642 0.00000 0.00000 0.00005 0.00000
0.00000 0.00000 0.00000 0.00000 0.00642 0.00000 0.00000 0.00005
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.943E-12; max= 98.799E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35773642293979 1.35773642293979 1.35773642293979
length scales= 10.263000000000 10.263000000000 10.263000000000 bohr
= 5.430945691759 5.430945691759 5.430945691759 angstroms
prteigrs : about to open file tw90_4o_DS2_EIG
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 14, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.24391 0.19727 0.19727 0.19727 0.29002 0.29002 0.29002 0.31453
0.47741 0.49630 0.49630 0.60756 0.60756 0.60756
prteigrs : prtvol=0 or 1, do not print more k-points.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 64, mband: 14, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
cutoff_energies: {ecut: 5.0, pawecutdg: 20.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
mkfilename : getden/=0, take file _DEN from output of DATASET 2.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1315000 5.1315000 G(1)= -0.0974374 0.0974374 0.0974374
R(2)= 5.1315000 0.0000000 5.1315000 G(2)= 0.0974374 -0.0974374 0.0974374
R(3)= 5.1315000 5.1315000 0.0000000 G(3)= 0.0974374 0.0974374 -0.0974374
Unit cell volume ucvol= 2.7024832E+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= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.19033
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 20.000 => boxcut(ratio)= 2.05572
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tw90_4o_DS2_WFK
- newkpt: read input wf with ikpt,npw= 1 69, make ikpt,npw= 1 137
- newkpt: read input wf with ikpt,npw= 2 150, make ikpt,npw= 2 150
- newkpt: read input wf with ikpt,npw= 3 69, make ikpt,npw= 3 138
- newkpt: read input wf with ikpt,npw= 2 150, make ikpt,npw= 4 150
- newkpt: read input wf with ikpt,npw= 2 150, make ikpt,npw= 5 150
- newkpt: read input wf with ikpt,npw= 4 149, make ikpt,npw= 6 149
- newkpt: read input wf with ikpt,npw= 5 143, make ikpt,npw= 7 143
- newkpt: read input wf with ikpt,npw= 6 144, make ikpt,npw= 8 144
- newkpt: read input wf with ikpt,npw= 3 69, make ikpt,npw= 9 138
- newkpt: read input wf with ikpt,npw= 5 143, make ikpt,npw= 10 143
- newkpt: read input wf with ikpt,npw= 7 75, make ikpt,npw= 11 150
- newkpt: read input wf with ikpt,npw= 5 143, make ikpt,npw= 12 143
- newkpt: read input wf with ikpt,npw= 2 150, make ikpt,npw= 13 150
- newkpt: read input wf with ikpt,npw= 6 144, make ikpt,npw= 14 144
- newkpt: read input wf with ikpt,npw= 5 143, make ikpt,npw= 15 143
- newkpt: read input wf with ikpt,npw= 4 149, make ikpt,npw= 16 149
- newkpt: read input wf with ikpt,npw= 2 150, make ikpt,npw= 17 150
- newkpt: read input wf with ikpt,npw= 4 149, make ikpt,npw= 18 149
- newkpt: read input wf with ikpt,npw= 5 143, make ikpt,npw= 19 143
- newkpt: read input wf with ikpt,npw= 6 144, make ikpt,npw= 20 144
- newkpt: read input wf with ikpt,npw= 4 149, make ikpt,npw= 21 149
- newkpt: read input wf with ikpt,npw= 2 150, make ikpt,npw= 22 150
- newkpt: read input wf with ikpt,npw= 6 144, make ikpt,npw= 23 144
- newkpt: read input wf with ikpt,npw= 5 143, make ikpt,npw= 24 143
- newkpt: read input wf with ikpt,npw= 5 143, make ikpt,npw= 25 143
- newkpt: read input wf with ikpt,npw= 6 144, make ikpt,npw= 26 144
- newkpt: read input wf with ikpt,npw= 5 143, make ikpt,npw= 27 143
- newkpt: read input wf with ikpt,npw= 8 144, make ikpt,npw= 28 144
- newkpt: read input wf with ikpt,npw= 6 144, make ikpt,npw= 29 144
- newkpt: read input wf with ikpt,npw= 5 143, make ikpt,npw= 30 143
- newkpt: read input wf with ikpt,npw= 8 144, make ikpt,npw= 31 144
- newkpt: read input wf with ikpt,npw= 5 143, make ikpt,npw= 32 143
- newkpt: read input wf with ikpt,npw= 3 69, make ikpt,npw= 33 138
- newkpt: read input wf with ikpt,npw= 5 143, make ikpt,npw= 34 143
- newkpt: read input wf with ikpt,npw= 7 75, make ikpt,npw= 35 150
- newkpt: read input wf with ikpt,npw= 5 143, make ikpt,npw= 36 143
- newkpt: read input wf with ikpt,npw= 5 143, make ikpt,npw= 37 143
- newkpt: read input wf with ikpt,npw= 6 144, make ikpt,npw= 38 144
- newkpt: read input wf with ikpt,npw= 5 143, make ikpt,npw= 39 143
- newkpt: read input wf with ikpt,npw= 8 144, make ikpt,npw= 40 144
- newkpt: read input wf with ikpt,npw= 7 75, make ikpt,npw= 41 150
- newkpt: read input wf with ikpt,npw= 5 143, make ikpt,npw= 42 143
- newkpt: read input wf with ikpt,npw= 3 69, make ikpt,npw= 43 138
- newkpt: read input wf with ikpt,npw= 5 143, make ikpt,npw= 44 143
- newkpt: read input wf with ikpt,npw= 5 143, make ikpt,npw= 45 143
- newkpt: read input wf with ikpt,npw= 8 144, make ikpt,npw= 46 144
- newkpt: read input wf with ikpt,npw= 5 143, make ikpt,npw= 47 143
- newkpt: read input wf with ikpt,npw= 6 144, make ikpt,npw= 48 144
- newkpt: read input wf with ikpt,npw= 2 150, make ikpt,npw= 49 150
- newkpt: read input wf with ikpt,npw= 6 144, make ikpt,npw= 50 144
- newkpt: read input wf with ikpt,npw= 6 144, make ikpt,npw= 50 144
================================================================================
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1315000, 5.1315000, ]
- [ 5.1315000, 0.0000000, 5.1315000, ]
- [ 5.1315000, 5.1315000, 0.0000000, ]
lattice_lengths: [ 7.25704, 7.25704, 7.25704, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7024832E+02
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -8.02663181E+00
entropy : 0.00000000E+00
fermie : 1.97271590E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
---------------------------------------------------------------
Calculation of overlap and call to wannier90 library
to obtain maximally localized wannier functions
- tw90_4o_DS3_w90.win is a mandatory secondary input
- tw90_4o_DS3_w90.wout is the output for the library
- tw90_4o_DS3_w90random.amn contains random projections
- tw90_4o_DS3_w90.amn contains projections
- tw90_4o_DS3_w90.mmn contains the overlap
- tw90_4o_DS3_w90.eig contains the eigenvalues
---------------------------------------------------------------
mlwfovlp : mlwfovlp_setup done -
- see tw90_4o_DS3_w90.wout for details.
Writing top of the overlap matrix: M_mn(ikb,ik)
m=n=1:3, ikb=1, ik=1
; ( 0.994375 -0.006918 , 0.050509 -0.058875 , 0.000000 0.000000 , )
; ( 0.025561 -0.000178 , -0.357342 0.416527 , 0.104559 0.287243 , )
; ( 0.023009 -0.000160 , -0.321661 0.374936 , -0.138069 -0.350270 , )
Writing bottom of the overlap matrix: M_mn(ikb,ik)
m=n=num_bands-2:num_bands, ikb=nntot, ik=nkpt
; ( -0.000002 0.000005 , 0.000004 -0.000000 , -0.046797 0.209332 , )
; ( -0.029713 -0.103186 , -0.168266 0.068099 , 0.000003 -0.000011 , )
; ( -0.159766 0.086113 , -0.060490 -0.088712 , 0.000019 0.000015 , )
Writing top of the initial projections matrix: A_mn(ik)
m=1:3, n=1:3, ik=1
; ( 0.332048 -0.000000 , 0.332048 -0.000000 , 0.332048 0.000000 , )
; ( -0.503324 0.000000 , 0.173486 0.000000 , -0.205472 0.000000 , )
; ( -0.453065 -0.000000 , 0.177760 0.000000 , 0.548411 -0.000000 , )
Writing bottom of the initial projections matrix: A_mn(ik)
m=num_bands-2:num_bands, n=nwan-2:nwan, ik=nkpt
; ( -0.111006 -0.068274 , -0.111008 -0.068275 , -0.111005 -0.068274 , )
; ( 0.155040 0.071068 , 0.003003 -0.107120 , -0.158043 0.036046 , )
; ( 0.063334 0.107083 , -0.178309 -0.035888 , 0.114983 -0.071189 , )
mlwfovlp : mlwfovlp_run completed -
- see tw90_4o_DS3_w90.wout for details.
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90945 1.54981398
2 1.90945 1.51878471
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.255200954249001
Compensation charge over fine fft grid = -0.255201795217552
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.47217 73.66401 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
73.66401 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13282 0.00000 0.00000 -1.06983 0.00000 0.00000
0.00000 0.00000 0.00000 0.13282 0.00000 0.00000 -1.06983 0.00000
0.00000 0.00000 0.00000 0.00000 0.13282 0.00000 0.00000 -1.06983
0.00000 0.00000 -1.06983 0.00000 0.00000 7.65141 0.00000 0.00000
0.00000 0.00000 0.00000 -1.06983 0.00000 0.00000 7.65141 0.00000
0.00000 0.00000 0.00000 0.00000 -1.06983 0.00000 0.00000 7.65141
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 100.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 2
0.47217 73.66400 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
73.66400 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13282 0.00000 0.00000 -1.06983 0.00000 0.00000
0.00000 0.00000 0.00000 0.13282 0.00000 0.00000 -1.06983 0.00000
0.00000 0.00000 0.00000 0.00000 0.13282 0.00000 0.00000 -1.06983
0.00000 0.00000 -1.06983 0.00000 0.00000 7.65141 0.00000 0.00000
0.00000 0.00000 0.00000 -1.06983 0.00000 0.00000 7.65141 0.00000
0.00000 0.00000 0.00000 0.00000 -1.06983 0.00000 0.00000 7.65141
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 100.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Augmentation waves occupancies Rhoij:
Atom # 1
1.06424 0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.15673 0.00000 0.00000 0.00642 0.00000 0.00000
0.00000 0.00000 0.00000 1.15673 0.00000 0.00000 0.00642 0.00000
0.00000 0.00000 0.00000 0.00000 1.15673 0.00000 0.00000 0.00642
0.00000 0.00000 0.00642 0.00000 0.00000 0.00005 0.00000 0.00000
0.00000 0.00000 0.00000 0.00642 0.00000 0.00000 0.00005 0.00000
0.00000 0.00000 0.00000 0.00000 0.00642 0.00000 0.00000 0.00005
Atom # 2
1.06421 0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.15673 0.00000 0.00000 0.00642 0.00000 0.00000
0.00000 0.00000 0.00000 1.15673 0.00000 0.00000 0.00642 0.00000
0.00000 0.00000 0.00000 0.00000 1.15673 0.00000 0.00000 0.00642
0.00000 0.00000 0.00642 0.00000 0.00000 0.00005 0.00000 0.00000
0.00000 0.00000 0.00000 0.00642 0.00000 0.00000 0.00005 0.00000
0.00000 0.00000 0.00000 0.00000 0.00642 0.00000 0.00000 0.00005
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.129E-12; max= 98.799E-12
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35773642293979 1.35773642293979 1.35773642293979
length scales= 10.263000000000 10.263000000000 10.263000000000 bohr
= 5.430945691759 5.430945691759 5.430945691759 angstroms
prteigrs : about to open file tw90_4o_DS3_EIG
Eigenvalues (hartree) for nkpt= 64 k points:
kpt# 1, nband= 14, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.24391 0.19727 0.19727 0.19727 0.29002 0.29002 0.29002 0.31453
0.47741 0.49630 0.49630 0.60756 0.60756 0.60756
prteigrs : prtvol=0 or 1, do not print more k-points.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0263000000E+01 1.0263000000E+01 1.0263000000E+01 Bohr
amu 2.80855000E+01
diemac1 1.20000000E+01
diemac2 1.00000000E+06
diemac3 1.00000000E+06
ecut 5.00000000E+00 Hartree
enunit1 2
enunit2 0
enunit3 0
etotal1 -8.0266322345E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getden1 0
getden2 1
getden3 2
getwfk1 0
getwfk2 1
getwfk3 2
iscf1 17
iscf2 -2
iscf3 -2
istwfk1 2 0 3 0 0 0 7 0
istwfk2 2 0 3 0 0 0 7 0
istwfk3 1 0 1 0 0 0 0 0 1 0
1 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 1 0 1 0 0 0 0 0
1 0 1 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0
ixc -1012
jdtset 1 2 3
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 2.50000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 2.50000000E-01
0.00000000E+00 2.50000000E-01 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 5.00000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 5.00000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
2.50000000E-01 0.00000000E+00 -2.50000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
-2.50000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 -2.50000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
5.00000000E-01 2.50000000E-01 -2.50000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
2.50000000E-01 5.00000000E-01 -2.50000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
-2.50000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 -2.50000000E-01 -2.50000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
kptopt1 1
kptopt2 1
kptopt3 3
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.90281476E+01
P mkmem1 8
P mkmem2 8
P mkmem3 64
natom 2
nband1 5
nband2 14
nband3 14
nbdbuf1 0
nbdbuf2 2
nbdbuf3 2
ndtset 3
ngfft 16 16 16
ngfftdg 30 30 30
nkpt1 8
nkpt2 8
nkpt3 64
nstep1 100
nstep2 200
nstep3 0
nsym 24
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000
optforces 1
pawecutdg 2.00000000E+01 Hartree
prtvol1 0
prtvol2 1
prtvol3 1
prtwant1 0
prtwant2 0
prtwant3 2
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 227
strten1 5.4895497749E-05 5.4895497749E-05 5.4895497749E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symmorphi 0
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
tolvrs1 1.00000000E-10
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-10
tolwfr3 1.00000000E-10
typat 1 1
useylm 1
wtk1 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk2 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
0.04688 0.09375
wtk3 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563 0.01563 0.01563
0.01563 0.01563 0.01563 0.01563
w90iniprj1 1
w90iniprj2 1
w90iniprj3 2
w90prtunk1 0
w90prtunk2 0
w90prtunk3 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3577364229E+00 1.3577364229E+00 1.3577364229E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5657500000E+00 2.5657500000E+00 2.5657500000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- 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] Plane-wave based electronic structure calculations for correlated materials.
- using dynamical mean-field theory and projected local orbitals,
- B. Amadon, F. Lechermann, A. Georges, F. Jollet, T.O. Wehling, A.I. Lichenstein,
- Phys. Rev. B 77, 205112 (2008).
- Comment: to be cited in case the computation of overlap operator for Wannier90 interface within PAW is used,
- i.e. prtwant=2 and usepaw=1. The paper describes also the DFT+DMFT implementation on Wannier functions
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008
-
- [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= 18.7 wall= 19.5
================================================================================
Calculation completed.
.Delivered 42 WARNINGs and 9 COMMENTs to log file.
+Overall time at end (sec) : cpu= 18.7 wall= 19.5
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