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.Version 9.11.6.7 of ABINIT
.(MPI version, prepared for a x86_64_linux_nvhpc23.9-0 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 : Thu 25 Jan 2024.
- ( at 11h18 )
- input file -> /home/sarrautem/abinit/tests/Test_suite/gpu2_t01_MPI32/t01.abi
- output file -> t01_MPI32.abo
- root for input files -> t01_MPI32i
- root for output files -> t01_MPI32o
Symmetries : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 40 mpssoang = 3 mqgrid = 3001
natom = 31 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 3 xclevel = 2
- mband = 192 mffmem = 1 mkmem = 1
mpw = 122 nfft = 16000 nkpt = 1
Pmy_natom= 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 48 nfftf = 27648
================================================================================
P This job should need less than 17.632 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.432 Mbytes ; DEN or POT disk file : 0.213 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 3 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 1
-
-outvars: echo values of preprocessed input variables --------
acell 1.5340000000E+01 1.5340000000E+01 1.5340000000E+01 Bohr
amu 1.96966540E+02
chkprim 0
chksymbreak 0
densfor_pred 6
ecut 8.00000000E+00 Hartree
- fftalg 401
istwfk 1
ixc 11
kptopt 0
P mkmem 1
natom 31
nband 192
ngfft 40 40 40
ngfftdg 48 48 48
nkpt 1
- npband 8
- npfft 4
nstep 20
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.000000 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
occopt 3
paral_kgb 1
pawecutdg 1.00000000E+01 Hartree
pawmixdg 1
prtden 0
prteig 0
prtwf 0
spgroup 221
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
toldfe 1.00000000E-15 Hartree
tsmear 2.00000000E-03 Hartree
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1
useylm 1
wfoptalg 114
xangst 2.0293945949E+00 2.0293945949E+00 0.0000000000E+00
2.0293945949E+00 0.0000000000E+00 2.0293945949E+00
0.0000000000E+00 2.0293945949E+00 2.0293945949E+00
0.0000000000E+00 0.0000000000E+00 4.0587891899E+00
2.0293945949E+00 2.0293945949E+00 4.0587891899E+00
2.0293945949E+00 0.0000000000E+00 6.0881837848E+00
0.0000000000E+00 2.0293945949E+00 6.0881837848E+00
0.0000000000E+00 4.0587891899E+00 0.0000000000E+00
2.0293945949E+00 6.0881837848E+00 0.0000000000E+00
2.0293945949E+00 4.0587891899E+00 2.0293945949E+00
0.0000000000E+00 6.0881837848E+00 2.0293945949E+00
0.0000000000E+00 4.0587891899E+00 4.0587891899E+00
2.0293945949E+00 6.0881837848E+00 4.0587891899E+00
2.0293945949E+00 4.0587891899E+00 6.0881837848E+00
0.0000000000E+00 6.0881837848E+00 6.0881837848E+00
4.0587891899E+00 0.0000000000E+00 0.0000000000E+00
6.0881837848E+00 2.0293945949E+00 0.0000000000E+00
6.0881837848E+00 0.0000000000E+00 2.0293945949E+00
4.0587891899E+00 2.0293945949E+00 2.0293945949E+00
4.0587891899E+00 0.0000000000E+00 4.0587891899E+00
6.0881837848E+00 2.0293945949E+00 4.0587891899E+00
6.0881837848E+00 0.0000000000E+00 6.0881837848E+00
4.0587891899E+00 2.0293945949E+00 6.0881837848E+00
4.0587891899E+00 4.0587891899E+00 0.0000000000E+00
6.0881837848E+00 6.0881837848E+00 0.0000000000E+00
6.0881837848E+00 4.0587891899E+00 2.0293945949E+00
4.0587891899E+00 6.0881837848E+00 2.0293945949E+00
4.0587891899E+00 4.0587891899E+00 4.0587891899E+00
6.0881837848E+00 6.0881837848E+00 4.0587891899E+00
6.0881837848E+00 4.0587891899E+00 6.0881837848E+00
4.0587891899E+00 6.0881837848E+00 6.0881837848E+00
xcart 3.8350000000E+00 3.8350000000E+00 0.0000000000E+00
3.8350000000E+00 0.0000000000E+00 3.8350000000E+00
0.0000000000E+00 3.8350000000E+00 3.8350000000E+00
0.0000000000E+00 0.0000000000E+00 7.6700000000E+00
3.8350000000E+00 3.8350000000E+00 7.6700000000E+00
3.8350000000E+00 0.0000000000E+00 1.1505000000E+01
0.0000000000E+00 3.8350000000E+00 1.1505000000E+01
0.0000000000E+00 7.6700000000E+00 0.0000000000E+00
3.8350000000E+00 1.1505000000E+01 0.0000000000E+00
3.8350000000E+00 7.6700000000E+00 3.8350000000E+00
0.0000000000E+00 1.1505000000E+01 3.8350000000E+00
0.0000000000E+00 7.6700000000E+00 7.6700000000E+00
3.8350000000E+00 1.1505000000E+01 7.6700000000E+00
3.8350000000E+00 7.6700000000E+00 1.1505000000E+01
0.0000000000E+00 1.1505000000E+01 1.1505000000E+01
7.6700000000E+00 0.0000000000E+00 0.0000000000E+00
1.1505000000E+01 3.8350000000E+00 0.0000000000E+00
1.1505000000E+01 0.0000000000E+00 3.8350000000E+00
7.6700000000E+00 3.8350000000E+00 3.8350000000E+00
7.6700000000E+00 0.0000000000E+00 7.6700000000E+00
1.1505000000E+01 3.8350000000E+00 7.6700000000E+00
1.1505000000E+01 0.0000000000E+00 1.1505000000E+01
7.6700000000E+00 3.8350000000E+00 1.1505000000E+01
7.6700000000E+00 7.6700000000E+00 0.0000000000E+00
1.1505000000E+01 1.1505000000E+01 0.0000000000E+00
1.1505000000E+01 7.6700000000E+00 3.8350000000E+00
7.6700000000E+00 1.1505000000E+01 3.8350000000E+00
7.6700000000E+00 7.6700000000E+00 7.6700000000E+00
1.1505000000E+01 1.1505000000E+01 7.6700000000E+00
1.1505000000E+01 7.6700000000E+00 1.1505000000E+01
7.6700000000E+00 1.1505000000E+01 1.1505000000E+01
xred 2.5000000000E-01 2.5000000000E-01 0.0000000000E+00
2.5000000000E-01 0.0000000000E+00 2.5000000000E-01
0.0000000000E+00 2.5000000000E-01 2.5000000000E-01
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
2.5000000000E-01 2.5000000000E-01 5.0000000000E-01
2.5000000000E-01 0.0000000000E+00 7.5000000000E-01
0.0000000000E+00 2.5000000000E-01 7.5000000000E-01
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
2.5000000000E-01 7.5000000000E-01 0.0000000000E+00
2.5000000000E-01 5.0000000000E-01 2.5000000000E-01
0.0000000000E+00 7.5000000000E-01 2.5000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
2.5000000000E-01 7.5000000000E-01 5.0000000000E-01
2.5000000000E-01 5.0000000000E-01 7.5000000000E-01
0.0000000000E+00 7.5000000000E-01 7.5000000000E-01
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
7.5000000000E-01 2.5000000000E-01 0.0000000000E+00
7.5000000000E-01 0.0000000000E+00 2.5000000000E-01
5.0000000000E-01 2.5000000000E-01 2.5000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
7.5000000000E-01 2.5000000000E-01 5.0000000000E-01
7.5000000000E-01 0.0000000000E+00 7.5000000000E-01
5.0000000000E-01 2.5000000000E-01 7.5000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
7.5000000000E-01 7.5000000000E-01 0.0000000000E+00
7.5000000000E-01 5.0000000000E-01 2.5000000000E-01
5.0000000000E-01 7.5000000000E-01 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
7.5000000000E-01 7.5000000000E-01 5.0000000000E-01
7.5000000000E-01 5.0000000000E-01 7.5000000000E-01
5.0000000000E-01 7.5000000000E-01 7.5000000000E-01
znucl 79.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 32, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 31, nkpt: 1, mband: 192, nsppol: 1, nspinor: 1, nspden: 1, mpw: 122, }
cutoff_energies: {ecut: 8.0, pawecutdg: 10.0, }
electrons: {nelect: 3.41000000E+02, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 2.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 15.3400000 0.0000000 0.0000000 G(1)= 0.0651890 0.0000000 0.0000000
R(2)= 0.0000000 15.3400000 0.0000000 G(2)= 0.0000000 0.0651890 0.0000000
R(3)= 0.0000000 0.0000000 15.3400000 G(3)= 0.0000000 0.0000000 0.0651890
Unit cell volume ucvol= 3.6097413E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 8.000 => boxcut(ratio)= 2.04797
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
ecut(hartree)= 10.000 => boxcut(ratio)= 2.19812
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/sarrautem/abinit/tests/Pspdir/au.hpc.paw
- pspatm: opening atomic psp file /home/sarrautem/abinit/tests/Pspdir/au.hpc.paw
- Paw atomic data for element Au - Generated by AtomPAW + AtomPAW2Abinit v3.2.1
- 79.00000 11.00000 20090122 znucl, zion, pspdat
7 11 2 0 1005 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.50000000
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1005 , AA= 0.12544E-03 BB= 0.99099E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1000 , AA= 0.12544E-03 BB= 0.99099E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1079 , AA= 0.12544E-03 BB= 0.99099E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1139 , AA= 0.12544E-03 BB= 0.99099E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.26412037
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
4.11823415E+05 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 122.000 122.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -1057.9656292376 -1.058E+03 4.524E-03 1.030E+01
ETOT 2 -1057.8307588379 1.349E-01 3.332E-04 1.408E+00
ETOT 3 -1057.8230240084 7.735E-03 3.270E-04 1.359E+00
ETOT 4 -1057.7809895941 4.203E-02 8.876E-05 2.186E-01
ETOT 5 -1057.7855241169 -4.535E-03 6.529E-05 5.743E-02
ETOT 6 -1057.7865322131 -1.008E-03 8.647E-05 4.255E-03
ETOT 7 -1057.7867039010 -1.717E-04 8.807E-05 1.858E-03
ETOT 8 -1057.7866700991 3.380E-05 9.300E-05 1.674E-04
ETOT 9 -1057.7866732760 -3.177E-06 8.474E-05 3.044E-05
ETOT 10 -1057.7866764883 -3.212E-06 3.496E-05 7.445E-06
ETOT 11 -1057.7866767358 -2.474E-07 3.232E-05 2.723E-06
ETOT 12 -1057.7866767703 -3.455E-08 1.362E-05 5.755E-07
ETOT 13 -1057.7866767997 -2.932E-08 1.073E-05 1.860E-07
ETOT 14 -1057.7866768069 -7.225E-09 4.515E-06 5.604E-08
ETOT 15 -1057.7866768184 -1.150E-08 3.494E-06 5.651E-09
ETOT 16 -1057.7866768191 -6.821E-10 1.479E-06 1.927E-09
ETOT 17 -1057.7866768201 -1.038E-09 1.125E-06 7.351E-10
ETOT 18 -1057.7866768196 5.055E-10 4.768E-07 1.343E-10
ETOT 19 -1057.7866768196 -3.388E-11 3.651E-07 4.156E-11
ETOT 20 -1057.7866768197 -7.981E-11 1.613E-07 3.248E-12
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.07659511E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.07659511E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.07659511E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 20 was not enough SCF cycles to converge;
maximum energy difference= 7.981E-11 exceeds toldfe= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 15.3400000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 15.3400000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 15.3400000, ]
lattice_lengths: [ 15.34000, 15.34000, 15.34000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.6097413E+03
convergence: {deltae: -7.981E-11, res2: 3.248E-12, residm: 1.613E-07, diffor: null, }
etotal : -1.05778668E+03
entropy : 0.00000000E+00
fermie : 2.41635844E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.07659511E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.07659511E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.07659511E-04, ]
pressure_GPa: 9.0517E+00
xred :
- [ 2.5000E-01, 2.5000E-01, 0.0000E+00, Au]
- [ 2.5000E-01, 0.0000E+00, 2.5000E-01, Au]
- [ 0.0000E+00, 2.5000E-01, 2.5000E-01, Au]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, Au]
- [ 2.5000E-01, 2.5000E-01, 5.0000E-01, Au]
- [ 2.5000E-01, 0.0000E+00, 7.5000E-01, Au]
- [ 0.0000E+00, 2.5000E-01, 7.5000E-01, Au]
- [ 0.0000E+00, 5.0000E-01, 0.0000E+00, Au]
- [ 2.5000E-01, 7.5000E-01, 0.0000E+00, Au]
- [ 2.5000E-01, 5.0000E-01, 2.5000E-01, Au]
- [ 0.0000E+00, 7.5000E-01, 2.5000E-01, Au]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Au]
- [ 2.5000E-01, 7.5000E-01, 5.0000E-01, Au]
- [ 2.5000E-01, 5.0000E-01, 7.5000E-01, Au]
- [ 0.0000E+00, 7.5000E-01, 7.5000E-01, Au]
- [ 5.0000E-01, 0.0000E+00, 0.0000E+00, Au]
- [ 7.5000E-01, 2.5000E-01, 0.0000E+00, Au]
- [ 7.5000E-01, 0.0000E+00, 2.5000E-01, Au]
- [ 5.0000E-01, 2.5000E-01, 2.5000E-01, Au]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Au]
- [ 7.5000E-01, 2.5000E-01, 5.0000E-01, Au]
- [ 7.5000E-01, 0.0000E+00, 7.5000E-01, Au]
- [ 5.0000E-01, 2.5000E-01, 7.5000E-01, Au]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Au]
- [ 7.5000E-01, 7.5000E-01, 0.0000E+00, Au]
- [ 7.5000E-01, 5.0000E-01, 2.5000E-01, Au]
- [ 5.0000E-01, 7.5000E-01, 2.5000E-01, Au]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Au]
- [ 7.5000E-01, 7.5000E-01, 5.0000E-01, Au]
- [ 7.5000E-01, 5.0000E-01, 7.5000E-01, Au]
- [ 5.0000E-01, 7.5000E-01, 7.5000E-01, Au]
cartesian_forces: # hartree/bohr
- [ -9.11648437E-03, -9.11648437E-03, 5.59588218E-20, ]
- [ -9.11648437E-03, -9.79279382E-20, -9.11648437E-03, ]
- [ 6.99485273E-20, -9.11648437E-03, -9.11648437E-03, ]
- [ 6.99485273E-20, -9.79279382E-20, 5.59588218E-20, ]
- [ -2.40478240E-03, -2.40478240E-03, 5.59588218E-20, ]
- [ -9.11648437E-03, -9.79279382E-20, 9.11648437E-03, ]
- [ 6.99485273E-20, -9.11648437E-03, 9.11648437E-03, ]
- [ 6.99485273E-20, -9.79279382E-20, 5.59588218E-20, ]
- [ -9.11648437E-03, 9.11648437E-03, 5.59588218E-20, ]
- [ -2.40478240E-03, -9.79279382E-20, -2.40478240E-03, ]
- [ 6.99485273E-20, 9.11648437E-03, -9.11648437E-03, ]
- [ 6.99485273E-20, -9.79279382E-20, 5.59588218E-20, ]
- [ -2.40478240E-03, 2.40478240E-03, 5.59588218E-20, ]
- [ -2.40478240E-03, -9.79279382E-20, 2.40478240E-03, ]
- [ 6.99485273E-20, 9.11648437E-03, 9.11648437E-03, ]
- [ 6.99485273E-20, -9.79279382E-20, 5.59588218E-20, ]
- [ 9.11648437E-03, -9.11648437E-03, 5.59588218E-20, ]
- [ 9.11648437E-03, -9.79279382E-20, -9.11648437E-03, ]
- [ 6.99485273E-20, -2.40478240E-03, -2.40478240E-03, ]
- [ 6.99485273E-20, -9.79279382E-20, 5.59588218E-20, ]
- [ 2.40478240E-03, -2.40478240E-03, 5.59588218E-20, ]
- [ 9.11648437E-03, -9.79279382E-20, 9.11648437E-03, ]
- [ 6.99485273E-20, -2.40478240E-03, 2.40478240E-03, ]
- [ 6.99485273E-20, -9.79279382E-20, 5.59588218E-20, ]
- [ 9.11648437E-03, 9.11648437E-03, 5.59588218E-20, ]
- [ 2.40478240E-03, -9.79279382E-20, -2.40478240E-03, ]
- [ 6.99485273E-20, 2.40478240E-03, -2.40478240E-03, ]
- [ 6.99485273E-20, -9.79279382E-20, 5.59588218E-20, ]
- [ 2.40478240E-03, 2.40478240E-03, 5.59588218E-20, ]
- [ 2.40478240E-03, -9.79279382E-20, 2.40478240E-03, ]
- [ 6.99485273E-20, 2.40478240E-03, 2.40478240E-03, ]
force_length_stats: {min: 1.32717999E-19, max: 1.28926558E-02, mean: 6.30717357E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.50000 9.47338640
2 2.50000 9.47338640
3 2.50000 9.47338640
4 2.50000 9.52277876
5 2.50000 9.49306653
6 2.50000 9.47338640
7 2.50000 9.47338640
8 2.50000 9.52277876
9 2.50000 9.47338640
10 2.50000 9.49306653
11 2.50000 9.47338640
12 2.50000 9.53821089
13 2.50000 9.49306653
14 2.50000 9.49306653
15 2.50000 9.47338640
16 2.50000 9.52277876
17 2.50000 9.47338640
18 2.50000 9.47338640
19 2.50000 9.49306653
20 2.50000 9.53821089
21 2.50000 9.49306653
22 2.50000 9.47338640
23 2.50000 9.49306653
24 2.50000 9.53821089
25 2.50000 9.47338640
26 2.50000 9.49306653
27 2.50000 9.49306653
28 2.50000 9.51516990
29 2.50000 9.49306653
30 2.50000 9.49306653
31 2.50000 9.49306653
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 121.946056235602271
Compensation charge over fine fft grid = 121.956048086964216
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48027 -2.06770 0.00007 0.00000 0.00007 -0.00102 0.00000 -0.00102 -0.00019 0.00000 0.00026 0.00000 ...
-2.06770 10.22910 -0.00030 0.00000 -0.00030 0.00441 0.00000 0.00441 0.00055 0.00000 -0.00078 0.00000 ...
0.00007 -0.00030 0.04606 0.00000 -0.00002 -0.65659 0.00000 0.00030 0.00001 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.04610 0.00000 0.00000 -0.65728 0.00000 0.00000 -0.00001 0.00000 -0.00001 ...
0.00007 -0.00030 -0.00002 0.00000 0.04606 0.00030 0.00000 -0.65659 0.00001 0.00000 -0.00000 0.00000 ...
-0.00102 0.00441 -0.65659 0.00000 0.00030 11.72977 0.00000 -0.00461 -0.00003 0.00000 0.00004 0.00000 ...
0.00000 0.00000 0.00000 -0.65728 0.00000 0.00000 11.74062 0.00000 0.00000 0.00011 0.00000 0.00011 ...
-0.00102 0.00441 0.00030 0.00000 -0.65659 -0.00461 0.00000 11.72977 -0.00003 0.00000 0.00004 0.00000 ...
-0.00019 0.00055 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00003 -0.31476 0.00000 -0.00035 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00011 0.00000 0.00000 -0.31558 0.00000 -0.00004 ...
0.00026 -0.00078 -0.00000 0.00000 -0.00000 0.00004 0.00000 0.00004 -0.00035 0.00000 -0.31478 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00011 0.00000 0.00000 -0.00004 0.00000 -0.31558 ...
... only 12 components have been written...
Atom # 31
0.48112 -2.07133 0.00001 0.00001 0.00000 -0.00013 -0.00013 0.00000 0.00000 0.00004 -0.00007 0.00000 ...
-2.07133 10.24427 -0.00004 -0.00004 0.00000 0.00052 0.00052 0.00000 0.00000 -0.00009 0.00022 0.00000 ...
0.00001 -0.00004 0.04607 -0.00000 0.00000 -0.65709 0.00003 0.00000 0.00000 0.00001 -0.00000 0.00000 ...
0.00001 -0.00004 -0.00000 0.04607 0.00000 0.00003 -0.65709 0.00000 0.00000 0.00001 0.00001 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.04609 0.00000 0.00000 -0.65751 0.00001 0.00000 0.00000 0.00001 ...
-0.00013 0.00052 -0.65709 0.00003 0.00000 11.74037 -0.00028 0.00000 0.00000 -0.00012 0.00001 0.00000 ...
-0.00013 0.00052 0.00003 -0.65709 0.00000 -0.00028 11.74037 0.00000 0.00000 -0.00012 -0.00007 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.65751 0.00000 0.00000 11.74696 -0.00008 0.00000 0.00000 -0.00008 ...
0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00008 -0.31726 0.00000 0.00000 -0.00022 ...
0.00004 -0.00009 0.00001 0.00001 0.00000 -0.00012 -0.00012 0.00000 0.00000 -0.31697 -0.00005 0.00000 ...
-0.00007 0.00022 -0.00000 0.00001 0.00000 0.00001 -0.00007 0.00000 0.00000 -0.00005 -0.31663 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00008 -0.00022 0.00000 0.00000 -0.31726 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.20231 0.01120 0.05395 0.00000 0.05395 0.00034 0.00000 0.00034 0.02552 0.00000 -0.04295 0.00000 ...
0.01120 0.00021 0.00120 0.00000 0.00120 0.00001 0.00000 0.00001 -0.00047 0.00000 0.00052 0.00000 ...
0.05395 0.00120 1.17922 0.00000 -0.14253 0.00410 0.00000 -0.00050 -0.02189 0.00000 0.00840 0.00000 ...
0.00000 0.00000 0.00000 1.35811 0.00000 0.00000 0.00470 0.00000 0.00000 0.00516 0.00000 0.00516 ...
0.05395 0.00120 -0.14253 0.00000 1.17922 -0.00050 0.00000 0.00410 -0.02189 0.00000 0.00840 0.00000 ...
0.00034 0.00001 0.00410 0.00000 -0.00050 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00000 0.00470 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00007 0.00000 -0.00007 ...
0.00034 0.00001 -0.00050 0.00000 0.00410 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 ...
0.02552 -0.00047 -0.02189 0.00000 -0.02189 -0.00000 0.00000 -0.00000 1.95591 0.00000 -0.01694 0.00000 ...
0.00000 0.00000 0.00000 0.00516 0.00000 0.00000 -0.00007 0.00000 0.00000 1.91175 0.00000 -0.01486 ...
-0.04295 0.00052 0.00840 0.00000 0.00840 -0.00001 0.00000 -0.00001 -0.01694 0.00000 1.97582 0.00000 ...
0.00000 0.00000 0.00000 0.00516 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.01486 0.00000 1.91175 ...
... only 12 components have been written...
Atom # 31
1.19552 0.01203 -0.01068 -0.01068 0.00000 -0.00004 -0.00004 0.00000 0.00000 -0.00114 0.01466 0.00000 ...
0.01203 0.00023 0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00012 0.00000 ...
-0.01068 0.00008 1.34129 0.02912 0.00000 0.00463 0.00004 0.00000 0.00000 -0.01798 -0.00347 0.00000 ...
-0.01068 0.00008 0.02912 1.34129 0.00000 0.00004 0.00463 0.00000 0.00000 -0.01798 0.00838 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.36501 0.00000 0.00000 0.00473 0.00114 0.00000 0.00000 0.00114 ...
-0.00004 0.00000 0.00463 0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00000 ...
-0.00004 0.00000 0.00004 0.00463 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00006 -0.00003 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00473 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 ...
0.00000 0.00000 0.00000 0.00000 0.00114 0.00000 0.00000 -0.00001 1.91796 0.00000 0.00000 -0.01298 ...
-0.00114 -0.00015 -0.01798 -0.01798 0.00000 -0.00006 -0.00006 0.00000 0.00000 1.93428 0.00045 0.00000 ...
0.01466 -0.00012 -0.00347 0.00838 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00045 1.95086 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00114 0.00000 0.00000 -0.00001 -0.01298 0.00000 0.00000 1.91796 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 84.025E-11; max= 16.131E-08
reduced coordinates (array xred) for 31 atoms
0.250000000000 0.250000000000 0.000000000000
0.250000000000 0.000000000000 0.250000000000
0.000000000000 0.250000000000 0.250000000000
0.000000000000 0.000000000000 0.500000000000
0.250000000000 0.250000000000 0.500000000000
0.250000000000 0.000000000000 0.750000000000
0.000000000000 0.250000000000 0.750000000000
0.000000000000 0.500000000000 0.000000000000
0.250000000000 0.750000000000 0.000000000000
0.250000000000 0.500000000000 0.250000000000
0.000000000000 0.750000000000 0.250000000000
0.000000000000 0.500000000000 0.500000000000
0.250000000000 0.750000000000 0.500000000000
0.250000000000 0.500000000000 0.750000000000
0.000000000000 0.750000000000 0.750000000000
0.500000000000 0.000000000000 0.000000000000
0.750000000000 0.250000000000 0.000000000000
0.750000000000 0.000000000000 0.250000000000
0.500000000000 0.250000000000 0.250000000000
0.500000000000 0.000000000000 0.500000000000
0.750000000000 0.250000000000 0.500000000000
0.750000000000 0.000000000000 0.750000000000
0.500000000000 0.250000000000 0.750000000000
0.500000000000 0.500000000000 0.000000000000
0.750000000000 0.750000000000 0.000000000000
0.750000000000 0.500000000000 0.250000000000
0.500000000000 0.750000000000 0.250000000000
0.500000000000 0.500000000000 0.500000000000
0.750000000000 0.750000000000 0.500000000000
0.750000000000 0.500000000000 0.750000000000
0.500000000000 0.750000000000 0.750000000000
rms dE/dt= 7.3472E-02; max dE/dt= 1.3985E-01; dE/dt below (all hartree)
1 0.139846870172 0.139846870172 0.000000000000
2 0.139846870172 0.000000000000 0.139846870172
3 0.000000000000 0.139846870172 0.139846870172
4 0.000000000000 0.000000000000 0.000000000000
5 0.036889361968 0.036889361968 0.000000000000
6 0.139846870172 0.000000000000 -0.139846870172
7 0.000000000000 0.139846870172 -0.139846870172
8 0.000000000000 0.000000000000 0.000000000000
9 0.139846870172 -0.139846870172 0.000000000000
10 0.036889361968 0.000000000000 0.036889361968
11 0.000000000000 -0.139846870172 0.139846870172
12 0.000000000000 0.000000000000 0.000000000000
13 0.036889361968 -0.036889361968 0.000000000000
14 0.036889361968 0.000000000000 -0.036889361968
15 0.000000000000 -0.139846870172 -0.139846870172
16 0.000000000000 0.000000000000 0.000000000000
17 -0.139846870172 0.139846870172 0.000000000000
18 -0.139846870172 0.000000000000 0.139846870172
19 0.000000000000 0.036889361968 0.036889361968
20 0.000000000000 0.000000000000 0.000000000000
21 -0.036889361968 0.036889361968 0.000000000000
22 -0.139846870172 0.000000000000 -0.139846870172
23 0.000000000000 0.036889361968 -0.036889361968
24 0.000000000000 0.000000000000 0.000000000000
25 -0.139846870172 -0.139846870172 0.000000000000
26 -0.036889361968 0.000000000000 0.036889361968
27 0.000000000000 -0.036889361968 0.036889361968
28 0.000000000000 0.000000000000 0.000000000000
29 -0.036889361968 -0.036889361968 0.000000000000
30 -0.036889361968 0.000000000000 -0.036889361968
31 0.000000000000 -0.036889361968 -0.036889361968
cartesian coordinates (angstrom) at end:
1 2.02939459494265 2.02939459494265 0.00000000000000
2 2.02939459494265 0.00000000000000 2.02939459494265
3 0.00000000000000 2.02939459494265 2.02939459494265
4 0.00000000000000 0.00000000000000 4.05878918988530
5 2.02939459494265 2.02939459494265 4.05878918988530
6 2.02939459494265 0.00000000000000 6.08818378482795
7 0.00000000000000 2.02939459494265 6.08818378482795
8 0.00000000000000 4.05878918988530 0.00000000000000
9 2.02939459494265 6.08818378482795 0.00000000000000
10 2.02939459494265 4.05878918988530 2.02939459494265
11 0.00000000000000 6.08818378482795 2.02939459494265
12 0.00000000000000 4.05878918988530 4.05878918988530
13 2.02939459494265 6.08818378482795 4.05878918988530
14 2.02939459494265 4.05878918988530 6.08818378482795
15 0.00000000000000 6.08818378482795 6.08818378482795
16 4.05878918988530 0.00000000000000 0.00000000000000
17 6.08818378482795 2.02939459494265 0.00000000000000
18 6.08818378482795 0.00000000000000 2.02939459494265
19 4.05878918988530 2.02939459494265 2.02939459494265
20 4.05878918988530 0.00000000000000 4.05878918988530
21 6.08818378482795 2.02939459494265 4.05878918988530
22 6.08818378482795 0.00000000000000 6.08818378482795
23 4.05878918988530 2.02939459494265 6.08818378482795
24 4.05878918988530 4.05878918988530 0.00000000000000
25 6.08818378482795 6.08818378482795 0.00000000000000
26 6.08818378482795 4.05878918988530 2.02939459494265
27 4.05878918988530 6.08818378482795 2.02939459494265
28 4.05878918988530 4.05878918988530 4.05878918988530
29 6.08818378482795 6.08818378482795 4.05878918988530
30 6.08818378482795 4.05878918988530 6.08818378482795
31 4.05878918988530 6.08818378482795 6.08818378482795
cartesian forces (hartree/bohr) at end:
1 -0.00911648436584 -0.00911648436584 -0.00000000000000
2 -0.00911648436584 0.00000000000000 -0.00911648436584
3 0.00000000000000 -0.00911648436584 -0.00911648436584
4 0.00000000000000 0.00000000000000 -0.00000000000000
5 -0.00240478239685 -0.00240478239685 -0.00000000000000
6 -0.00911648436584 0.00000000000000 0.00911648436584
7 0.00000000000000 -0.00911648436584 0.00911648436584
8 0.00000000000000 0.00000000000000 -0.00000000000000
9 -0.00911648436584 0.00911648436584 -0.00000000000000
10 -0.00240478239685 0.00000000000000 -0.00240478239685
11 0.00000000000000 0.00911648436584 -0.00911648436584
12 0.00000000000000 0.00000000000000 -0.00000000000000
13 -0.00240478239685 0.00240478239685 -0.00000000000000
14 -0.00240478239685 0.00000000000000 0.00240478239685
15 0.00000000000000 0.00911648436584 0.00911648436584
16 0.00000000000000 0.00000000000000 -0.00000000000000
17 0.00911648436584 -0.00911648436584 -0.00000000000000
18 0.00911648436584 0.00000000000000 -0.00911648436584
19 0.00000000000000 -0.00240478239685 -0.00240478239685
20 0.00000000000000 0.00000000000000 -0.00000000000000
21 0.00240478239685 -0.00240478239685 -0.00000000000000
22 0.00911648436584 0.00000000000000 0.00911648436584
23 0.00000000000000 -0.00240478239685 0.00240478239685
24 0.00000000000000 0.00000000000000 -0.00000000000000
25 0.00911648436584 0.00911648436584 -0.00000000000000
26 0.00240478239685 0.00000000000000 -0.00240478239685
27 0.00000000000000 0.00240478239685 -0.00240478239685
28 0.00000000000000 0.00000000000000 -0.00000000000000
29 0.00240478239685 0.00240478239685 -0.00000000000000
30 0.00240478239685 0.00000000000000 0.00240478239685
31 0.00000000000000 0.00240478239685 0.00240478239685
frms,max,avg= 4.7895926E-03 9.1164844E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.46878843515114 -0.46878843515114 -0.00000000000000
2 -0.46878843515114 0.00000000000000 -0.46878843515114
3 0.00000000000000 -0.46878843515114 -0.46878843515114
4 0.00000000000000 0.00000000000000 -0.00000000000000
5 -0.12365887237429 -0.12365887237429 -0.00000000000000
6 -0.46878843515114 0.00000000000000 0.46878843515114
7 0.00000000000000 -0.46878843515114 0.46878843515114
8 0.00000000000000 0.00000000000000 -0.00000000000000
9 -0.46878843515114 0.46878843515114 -0.00000000000000
10 -0.12365887237429 0.00000000000000 -0.12365887237429
11 0.00000000000000 0.46878843515114 -0.46878843515114
12 0.00000000000000 0.00000000000000 -0.00000000000000
13 -0.12365887237429 0.12365887237429 -0.00000000000000
14 -0.12365887237429 0.00000000000000 0.12365887237429
15 0.00000000000000 0.46878843515114 0.46878843515114
16 0.00000000000000 0.00000000000000 -0.00000000000000
17 0.46878843515114 -0.46878843515114 -0.00000000000000
18 0.46878843515114 0.00000000000000 -0.46878843515114
19 0.00000000000000 -0.12365887237429 -0.12365887237429
20 0.00000000000000 0.00000000000000 -0.00000000000000
21 0.12365887237429 -0.12365887237429 -0.00000000000000
22 0.46878843515114 0.00000000000000 0.46878843515114
23 0.00000000000000 -0.12365887237429 0.12365887237429
24 0.00000000000000 0.00000000000000 -0.00000000000000
25 0.46878843515114 0.46878843515114 -0.00000000000000
26 0.12365887237429 0.00000000000000 -0.12365887237429
27 0.00000000000000 0.12365887237429 -0.12365887237429
28 0.00000000000000 0.00000000000000 -0.00000000000000
29 0.12365887237429 0.12365887237429 -0.00000000000000
30 0.12365887237429 0.00000000000000 0.12365887237429
31 0.00000000000000 0.12365887237429 0.12365887237429
frms,max,avg= 2.4629073E-01 4.6878844E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 15.340000000000 15.340000000000 15.340000000000 bohr
= 8.117578379771 8.117578379771 8.117578379771 angstroms
Fermi (or HOMO) energy (hartree) = 0.24164 Average Vxc (hartree)= -0.45793
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband=192, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.11622 -0.02955 -0.02955 -0.02955 -0.02763 -0.02763 -0.02652 -0.02333
-0.02333 -0.02333 -0.01998 -0.01122 -0.01122 -0.00841 -0.00364 -0.00364
-0.00364 0.01705 0.01705 0.01705 0.01922 0.01922 0.01935 0.01935
0.01935 0.02206 0.02206 0.02206 0.02366 0.02366 0.02366 0.02469
0.02491 0.02491 0.02574 0.03152 0.03152 0.03524 0.03524 0.03524
0.04628 0.04628 0.04746 0.04746 0.04746 0.04903 0.04991 0.04991
0.04991 0.05009 0.05009 0.05009 0.05141 0.05141 0.05141 0.05291
0.05291 0.05291 0.05363 0.05558 0.05558 0.05558 0.05953 0.05953
0.05953 0.06057 0.06057 0.06057 0.06511 0.06511 0.06511 0.06548
0.06548 0.06548 0.06704 0.06704 0.06704 0.06775 0.06775 0.06775
0.06913 0.06913 0.07418 0.08241 0.08241 0.08972 0.08972 0.08972
0.09480 0.09480 0.09480 0.09899 0.09899 0.10080 0.10080 0.10080
0.10189 0.10189 0.10189 0.10235 0.10235 0.10235 0.10380 0.11066
0.11331 0.11331 0.11331 0.11435 0.11435 0.11435 0.11709 0.11709
0.11709 0.11809 0.11809 0.12010 0.12010 0.12010 0.12294 0.12304
0.12304 0.12304 0.12341 0.12341 0.12665 0.12665 0.12665 0.12692
0.12692 0.12839 0.12839 0.12839 0.13159 0.14273 0.14273 0.14583
0.14583 0.14583 0.15118 0.16625 0.16625 0.16625 0.16947 0.16947
0.17169 0.17255 0.17255 0.17255 0.17532 0.17532 0.18294 0.18294
0.18294 0.18589 0.18589 0.18589 0.18612 0.18634 0.18634 0.19137
0.19137 0.19137 0.20953 0.21919 0.21919 0.21919 0.23992 0.23992
0.23992 0.24112 0.24112 0.24285 0.24285 0.24285 0.24685 0.24685
0.24685 0.26823 0.29356 0.29356 0.29356 0.37728 0.37728 0.37728
0.39521 0.43204 0.43204 0.43424 0.43424 0.43424 0.46169 0.47919
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 1.99997 1.99997 1.99997 1.40404 1.40404
1.40404 1.12928 1.12928 0.70606 0.70606 0.70606 0.13708 0.13708
0.13708 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 0.00000
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.69821806417936E+02
hartree : 1.25945739734274E+02
xc : -1.73337958322579E+02
Ewald energy : -1.09613466926608E+03
psp_core : 1.14086683832889E+02
local_psp : -4.25883859116668E+02
spherical_terms : 1.27739157755780E+02
internal : -1.05776309896445E+03
'-kT*entropy' : -2.35797384746152E-02
total_energy : -1.05778667870293E+03
total_energy_eV : -2.87838393561798E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 3.02630407617085E+01
Ewald energy : -1.09613466926608E+03
psp_core : 1.14086683832889E+02
xc_dc : -8.65332236361616E+01
spherical_terms : -1.94449287735931E+01
internal : -1.05776309708124E+03
'-kT*entropy' : -2.35797384746152E-02
total_energy_dc : -1.05778667681971E+03
total_energy_dc_eV : -2.87838393049350E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.07659511E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.07659511E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.07659511E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 9.0517E+00 GPa]
- sigma(1 1)= -9.05165380E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -9.05165380E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -9.05165380E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.5340000000E+01 1.5340000000E+01 1.5340000000E+01 Bohr
amu 1.96966540E+02
chkprim 0
chksymbreak 0
densfor_pred 6
ecut 8.00000000E+00 Hartree
etotal -1.0577866768E+03
fcart -9.1164843658E-03 -9.1164843658E-03 5.5958821806E-20
-9.1164843658E-03 -9.7927938160E-20 -9.1164843658E-03
6.9948527257E-20 -9.1164843658E-03 -9.1164843658E-03
6.9948527257E-20 -9.7927938160E-20 5.5958821806E-20
-2.4047823968E-03 -2.4047823968E-03 5.5958821806E-20
-9.1164843658E-03 -9.7927938160E-20 9.1164843658E-03
6.9948527257E-20 -9.1164843658E-03 9.1164843658E-03
6.9948527257E-20 -9.7927938160E-20 5.5958821806E-20
-9.1164843658E-03 9.1164843658E-03 5.5958821806E-20
-2.4047823968E-03 -9.7927938160E-20 -2.4047823968E-03
6.9948527257E-20 9.1164843658E-03 -9.1164843658E-03
6.9948527257E-20 -9.7927938160E-20 5.5958821806E-20
-2.4047823968E-03 2.4047823968E-03 5.5958821806E-20
-2.4047823968E-03 -9.7927938160E-20 2.4047823968E-03
6.9948527257E-20 9.1164843658E-03 9.1164843658E-03
6.9948527257E-20 -9.7927938160E-20 5.5958821806E-20
9.1164843658E-03 -9.1164843658E-03 5.5958821806E-20
9.1164843658E-03 -9.7927938160E-20 -9.1164843658E-03
6.9948527257E-20 -2.4047823968E-03 -2.4047823968E-03
6.9948527257E-20 -9.7927938160E-20 5.5958821806E-20
2.4047823968E-03 -2.4047823968E-03 5.5958821806E-20
9.1164843658E-03 -9.7927938160E-20 9.1164843658E-03
6.9948527257E-20 -2.4047823968E-03 2.4047823968E-03
6.9948527257E-20 -9.7927938160E-20 5.5958821806E-20
9.1164843658E-03 9.1164843658E-03 5.5958821806E-20
2.4047823968E-03 -9.7927938160E-20 -2.4047823968E-03
6.9948527257E-20 2.4047823968E-03 -2.4047823968E-03
6.9948527257E-20 -9.7927938160E-20 5.5958821806E-20
2.4047823968E-03 2.4047823968E-03 5.5958821806E-20
2.4047823968E-03 -9.7927938160E-20 2.4047823968E-03
6.9948527257E-20 2.4047823968E-03 2.4047823968E-03
- fftalg 401
istwfk 1
ixc 11
kptopt 0
P mkmem 1
natom 31
nband 192
ngfft 40 40 40
ngfftdg 48 48 48
nkpt 1
- npband 8
- npfft 4
nstep 20
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.999973 1.999973 1.999973 1.404037 1.404037
1.404037 1.129275 1.129275 0.706056 0.706056 0.706056
0.137082 0.137082 0.137082 0.000003 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
occopt 3
paral_kgb 1
pawecutdg 1.00000000E+01 Hartree
pawmixdg 1
prtden 0
prteig 0
prtwf 0
spgroup 221
strten -3.0765951115E-04 -3.0765951115E-04 -3.0765951115E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
toldfe 1.00000000E-15 Hartree
tsmear 2.00000000E-03 Hartree
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1
useylm 1
wfoptalg 114
xangst 2.0293945949E+00 2.0293945949E+00 0.0000000000E+00
2.0293945949E+00 0.0000000000E+00 2.0293945949E+00
0.0000000000E+00 2.0293945949E+00 2.0293945949E+00
0.0000000000E+00 0.0000000000E+00 4.0587891899E+00
2.0293945949E+00 2.0293945949E+00 4.0587891899E+00
2.0293945949E+00 0.0000000000E+00 6.0881837848E+00
0.0000000000E+00 2.0293945949E+00 6.0881837848E+00
0.0000000000E+00 4.0587891899E+00 0.0000000000E+00
2.0293945949E+00 6.0881837848E+00 0.0000000000E+00
2.0293945949E+00 4.0587891899E+00 2.0293945949E+00
0.0000000000E+00 6.0881837848E+00 2.0293945949E+00
0.0000000000E+00 4.0587891899E+00 4.0587891899E+00
2.0293945949E+00 6.0881837848E+00 4.0587891899E+00
2.0293945949E+00 4.0587891899E+00 6.0881837848E+00
0.0000000000E+00 6.0881837848E+00 6.0881837848E+00
4.0587891899E+00 0.0000000000E+00 0.0000000000E+00
6.0881837848E+00 2.0293945949E+00 0.0000000000E+00
6.0881837848E+00 0.0000000000E+00 2.0293945949E+00
4.0587891899E+00 2.0293945949E+00 2.0293945949E+00
4.0587891899E+00 0.0000000000E+00 4.0587891899E+00
6.0881837848E+00 2.0293945949E+00 4.0587891899E+00
6.0881837848E+00 0.0000000000E+00 6.0881837848E+00
4.0587891899E+00 2.0293945949E+00 6.0881837848E+00
4.0587891899E+00 4.0587891899E+00 0.0000000000E+00
6.0881837848E+00 6.0881837848E+00 0.0000000000E+00
6.0881837848E+00 4.0587891899E+00 2.0293945949E+00
4.0587891899E+00 6.0881837848E+00 2.0293945949E+00
4.0587891899E+00 4.0587891899E+00 4.0587891899E+00
6.0881837848E+00 6.0881837848E+00 4.0587891899E+00
6.0881837848E+00 4.0587891899E+00 6.0881837848E+00
4.0587891899E+00 6.0881837848E+00 6.0881837848E+00
xcart 3.8350000000E+00 3.8350000000E+00 0.0000000000E+00
3.8350000000E+00 0.0000000000E+00 3.8350000000E+00
0.0000000000E+00 3.8350000000E+00 3.8350000000E+00
0.0000000000E+00 0.0000000000E+00 7.6700000000E+00
3.8350000000E+00 3.8350000000E+00 7.6700000000E+00
3.8350000000E+00 0.0000000000E+00 1.1505000000E+01
0.0000000000E+00 3.8350000000E+00 1.1505000000E+01
0.0000000000E+00 7.6700000000E+00 0.0000000000E+00
3.8350000000E+00 1.1505000000E+01 0.0000000000E+00
3.8350000000E+00 7.6700000000E+00 3.8350000000E+00
0.0000000000E+00 1.1505000000E+01 3.8350000000E+00
0.0000000000E+00 7.6700000000E+00 7.6700000000E+00
3.8350000000E+00 1.1505000000E+01 7.6700000000E+00
3.8350000000E+00 7.6700000000E+00 1.1505000000E+01
0.0000000000E+00 1.1505000000E+01 1.1505000000E+01
7.6700000000E+00 0.0000000000E+00 0.0000000000E+00
1.1505000000E+01 3.8350000000E+00 0.0000000000E+00
1.1505000000E+01 0.0000000000E+00 3.8350000000E+00
7.6700000000E+00 3.8350000000E+00 3.8350000000E+00
7.6700000000E+00 0.0000000000E+00 7.6700000000E+00
1.1505000000E+01 3.8350000000E+00 7.6700000000E+00
1.1505000000E+01 0.0000000000E+00 1.1505000000E+01
7.6700000000E+00 3.8350000000E+00 1.1505000000E+01
7.6700000000E+00 7.6700000000E+00 0.0000000000E+00
1.1505000000E+01 1.1505000000E+01 0.0000000000E+00
1.1505000000E+01 7.6700000000E+00 3.8350000000E+00
7.6700000000E+00 1.1505000000E+01 3.8350000000E+00
7.6700000000E+00 7.6700000000E+00 7.6700000000E+00
1.1505000000E+01 1.1505000000E+01 7.6700000000E+00
1.1505000000E+01 7.6700000000E+00 1.1505000000E+01
7.6700000000E+00 1.1505000000E+01 1.1505000000E+01
xred 2.5000000000E-01 2.5000000000E-01 0.0000000000E+00
2.5000000000E-01 0.0000000000E+00 2.5000000000E-01
0.0000000000E+00 2.5000000000E-01 2.5000000000E-01
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
2.5000000000E-01 2.5000000000E-01 5.0000000000E-01
2.5000000000E-01 0.0000000000E+00 7.5000000000E-01
0.0000000000E+00 2.5000000000E-01 7.5000000000E-01
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
2.5000000000E-01 7.5000000000E-01 0.0000000000E+00
2.5000000000E-01 5.0000000000E-01 2.5000000000E-01
0.0000000000E+00 7.5000000000E-01 2.5000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
2.5000000000E-01 7.5000000000E-01 5.0000000000E-01
2.5000000000E-01 5.0000000000E-01 7.5000000000E-01
0.0000000000E+00 7.5000000000E-01 7.5000000000E-01
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
7.5000000000E-01 2.5000000000E-01 0.0000000000E+00
7.5000000000E-01 0.0000000000E+00 2.5000000000E-01
5.0000000000E-01 2.5000000000E-01 2.5000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
7.5000000000E-01 2.5000000000E-01 5.0000000000E-01
7.5000000000E-01 0.0000000000E+00 7.5000000000E-01
5.0000000000E-01 2.5000000000E-01 7.5000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
7.5000000000E-01 7.5000000000E-01 0.0000000000E+00
7.5000000000E-01 5.0000000000E-01 2.5000000000E-01
5.0000000000E-01 7.5000000000E-01 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
7.5000000000E-01 7.5000000000E-01 5.0000000000E-01
7.5000000000E-01 5.0000000000E-01 7.5000000000E-01
5.0000000000E-01 7.5000000000E-01 7.5000000000E-01
znucl 79.00000
================================================================================
- 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] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [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] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
-
- [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
-
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