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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 : Fri 26 Jan 2024.
- ( at 17h13 )
- input file -> /home/sarrautem/abinit/tests/Test_suite/hpc_gpu_omp_t10_MPI2/t10.abi
- output file -> t10_MPI2.abo
- root for input files -> t10_MPI2i
- root for output files -> t10_MPI2o
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 = 1944 nfft = 64000 nkpt = 1
Pmy_natom= 16
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 45 nfftf = 91125
================================================================================
P This job should need less than 50.558 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 5.697 Mbytes ; DEN or POT disk file : 0.697 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
bandpp 24
chkprim 0
chksymbreak 0
densfor_pred 6
ecut 8.00000000E+00 Hartree
- fftalg 512
- gpu_option 2
-invol_blk_sliced 0
istwfk 1
ixc 11
kptopt 0
P mkmem 1
natom 31
nband 192
ngfft 40 40 40
ngfftdg 45 45 45
nkpt 1
nblock_lobpcg 4
- npband 2
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
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: 2, 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: 1944, }
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= 45 45 45
ecut(hartree)= 10.000 => boxcut(ratio)= 2.01494
--- 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 1944.000 1944.000
================================================================================
--- !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 -1058.0696277673 -1.058E+03 8.728E-04 8.102E+00
ETOT 2 -1057.8302782260 2.393E-01 6.229E-05 1.227E+00
ETOT 3 -1057.8454111464 -1.513E-02 3.318E-04 1.241E+00
ETOT 4 -1057.7838380702 6.157E-02 7.215E-05 1.788E-01
ETOT 5 -1057.7847642280 -9.262E-04 8.384E-05 3.676E-02
ETOT 6 -1057.7855401571 -7.759E-04 8.607E-06 1.608E-03
ETOT 7 -1057.7856448949 -1.047E-04 9.789E-06 2.428E-04
ETOT 8 -1057.7856439988 8.961E-07 1.265E-06 3.708E-05
ETOT 9 -1057.7856463031 -2.304E-06 1.403E-06 5.380E-06
ETOT 10 -1057.7856468870 -5.839E-07 2.734E-07 7.754E-07
ETOT 11 -1057.7856469580 -7.101E-08 2.024E-07 5.899E-07
ETOT 12 -1057.7856469879 -2.982E-08 5.451E-08 4.811E-08
ETOT 13 -1057.7856469901 -2.250E-09 3.243E-08 5.438E-09
ETOT 14 -1057.7856469908 -7.205E-10 1.090E-08 2.054E-09
ETOT 15 -1057.7856469904 4.231E-10 4.183E-09 3.519E-10
ETOT 16 -1057.7856469907 -3.381E-10 1.523E-09 5.458E-11
ETOT 17 -1057.7856469909 -1.617E-10 7.144E-10 2.832E-12
ETOT 18 -1057.7856469909 2.433E-11 2.569E-10 2.779E-13
ETOT 19 -1057.7856469909 -1.501E-11 1.122E-10 4.060E-14
ETOT 20 -1057.7856469909 -8.185E-12 3.090E-11 1.933E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.01125714E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.01125714E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.01125714E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 20 was not enough SCF cycles to converge;
maximum energy difference= 8.185E-12 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: -8.185E-12, res2: 1.933E-14, residm: 3.090E-11, diffor: null, }
etotal : -1.05778565E+03
entropy : 0.00000000E+00
fermie : 2.41661804E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.01125714E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.01125714E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.01125714E-04, ]
pressure_GPa: 8.8594E+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
- [ -8.47751170E-03, -8.47751170E-03, -0.00000000E+00, ]
- [ -8.47751170E-03, -0.00000000E+00, -8.47751170E-03, ]
- [ -6.99485273E-20, -8.47751170E-03, -8.47751170E-03, ]
- [ -6.99485273E-20, -0.00000000E+00, -0.00000000E+00, ]
- [ -2.03291857E-03, -2.03291857E-03, -0.00000000E+00, ]
- [ -8.47751170E-03, -0.00000000E+00, 8.47751170E-03, ]
- [ -6.99485273E-20, -8.47751170E-03, 8.47751170E-03, ]
- [ -6.99485273E-20, -0.00000000E+00, -0.00000000E+00, ]
- [ -8.47751170E-03, 8.47751170E-03, -0.00000000E+00, ]
- [ -2.03291857E-03, -0.00000000E+00, -2.03291857E-03, ]
- [ -6.99485273E-20, 8.47751170E-03, -8.47751170E-03, ]
- [ -6.99485273E-20, -0.00000000E+00, -0.00000000E+00, ]
- [ -2.03291857E-03, 2.03291857E-03, -0.00000000E+00, ]
- [ -2.03291857E-03, -0.00000000E+00, 2.03291857E-03, ]
- [ -6.99485273E-20, 8.47751170E-03, 8.47751170E-03, ]
- [ -6.99485273E-20, -0.00000000E+00, -0.00000000E+00, ]
- [ 8.47751170E-03, -8.47751170E-03, -0.00000000E+00, ]
- [ 8.47751170E-03, -0.00000000E+00, -8.47751170E-03, ]
- [ -6.99485273E-20, -2.03291857E-03, -2.03291857E-03, ]
- [ -6.99485273E-20, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.03291857E-03, -2.03291857E-03, -6.85667888E-32, ]
- [ 8.47751170E-03, -0.00000000E+00, 8.47751170E-03, ]
- [ -6.99485273E-20, -2.03291857E-03, 2.03291857E-03, ]
- [ -6.99485273E-20, -0.00000000E+00, -0.00000000E+00, ]
- [ 8.47751170E-03, 8.47751170E-03, -0.00000000E+00, ]
- [ 2.03291857E-03, -6.85667888E-32, -2.03291857E-03, ]
- [ -6.99485273E-20, 2.03291857E-03, -2.03291857E-03, ]
- [ -6.99485273E-20, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.03291857E-03, 2.03291857E-03, -6.85667888E-32, ]
- [ 2.03291857E-03, -6.85667888E-32, 2.03291857E-03, ]
- [ -6.99485273E-20, 2.03291857E-03, 2.03291857E-03, ]
force_length_stats: {min: 6.99485273E-20, max: 1.19890120E-02, mean: 5.75380376E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.50000 9.45604296
2 2.50000 9.45604296
3 2.50000 9.45604296
4 2.50000 9.52018407
5 2.50000 9.51305727
6 2.50000 9.45604296
7 2.50000 9.45604296
8 2.50000 9.52018407
9 2.50000 9.45604296
10 2.50000 9.51305727
11 2.50000 9.45604296
12 2.50000 9.53470381
13 2.50000 9.51305727
14 2.50000 9.51305727
15 2.50000 9.45604296
16 2.50000 9.52018407
17 2.50000 9.45604296
18 2.50000 9.45604296
19 2.50000 9.51305727
20 2.50000 9.53470381
21 2.50000 9.51305727
22 2.50000 9.45604296
23 2.50000 9.51305727
24 2.50000 9.53470381
25 2.50000 9.45604296
26 2.50000 9.51305727
27 2.50000 9.51305727
28 2.50000 9.49745437
29 2.50000 9.51305727
30 2.50000 9.51305727
31 2.50000 9.51305727
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 121.946087423914122
Compensation charge over fine fft grid = 121.946489816265697
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48026 -2.06767 0.00007 0.00000 0.00007 -0.00103 0.00000 -0.00103 -0.00019 0.00000 0.00026 0.00000 ...
-2.06767 10.22899 -0.00030 0.00000 -0.00030 0.00443 0.00000 0.00443 0.00055 0.00000 -0.00078 0.00000 ...
0.00007 -0.00030 0.04606 0.00000 -0.00002 -0.65660 0.00000 0.00029 0.00001 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00000 0.04610 0.00000 0.00000 -0.65727 0.00000 0.00000 -0.00001 0.00000 -0.00001 ...
0.00007 -0.00030 -0.00002 0.00000 0.04606 0.00029 0.00000 -0.65660 0.00001 0.00000 -0.00001 0.00000 ...
-0.00103 0.00443 -0.65660 0.00000 0.00029 11.72977 0.00000 -0.00454 -0.00003 0.00000 0.00005 0.00000 ...
0.00000 0.00000 0.00000 -0.65727 0.00000 0.00000 11.74051 0.00000 0.00000 0.00011 0.00000 0.00011 ...
-0.00103 0.00443 0.00029 0.00000 -0.65660 -0.00454 0.00000 11.72977 -0.00003 0.00000 0.00005 0.00000 ...
-0.00019 0.00055 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00003 -0.31475 0.00000 -0.00035 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00011 0.00000 0.00000 -0.31557 0.00000 -0.00004 ...
0.00026 -0.00078 -0.00001 0.00000 -0.00001 0.00005 0.00000 0.00005 -0.00035 0.00000 -0.31472 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00011 0.00000 0.00000 -0.00004 0.00000 -0.31557 ...
... only 12 components have been written...
Atom # 31
0.48111 -2.07130 0.00001 0.00001 0.00000 -0.00012 -0.00012 0.00000 0.00000 0.00004 -0.00007 0.00000 ...
-2.07130 10.24415 -0.00003 -0.00003 0.00000 0.00049 0.00049 0.00000 0.00000 -0.00009 0.00022 0.00000 ...
0.00001 -0.00003 0.04607 -0.00000 0.00000 -0.65708 0.00003 0.00000 0.00000 0.00001 -0.00000 0.00000 ...
0.00001 -0.00003 -0.00000 0.04607 0.00000 0.00003 -0.65708 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 ...
-0.00012 0.00049 -0.65708 0.00003 0.00000 11.74027 -0.00026 0.00000 0.00000 -0.00013 0.00000 0.00000 ...
-0.00012 0.00049 0.00003 -0.65708 0.00000 -0.00026 11.74027 0.00000 0.00000 -0.00013 -0.00005 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.65751 0.00000 0.00000 11.74697 -0.00008 0.00000 0.00000 -0.00008 ...
0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00008 -0.31725 0.00000 0.00000 -0.00021 ...
0.00004 -0.00009 0.00001 0.00001 0.00000 -0.00013 -0.00013 0.00000 0.00000 -0.31696 -0.00005 0.00000 ...
-0.00007 0.00022 -0.00000 0.00001 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00005 -0.31658 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00008 -0.00021 0.00000 0.00000 -0.31725 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.20242 0.01119 0.05389 0.00000 0.05389 0.00034 0.00000 0.00034 0.02545 0.00000 -0.04290 0.00000 ...
0.01119 0.00021 0.00120 0.00000 0.00120 0.00001 0.00000 0.00001 -0.00047 0.00000 0.00052 0.00000 ...
0.05389 0.00120 1.17921 0.00000 -0.14259 0.00410 0.00000 -0.00050 -0.02184 0.00000 0.00850 0.00000 ...
0.00000 0.00000 0.00000 1.35812 0.00000 0.00000 0.00470 0.00000 0.00000 0.00523 0.00000 0.00523 ...
0.05389 0.00120 -0.14259 0.00000 1.17921 -0.00050 0.00000 0.00410 -0.02184 0.00000 0.00850 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 ...
0.02545 -0.00047 -0.02184 0.00000 -0.02184 -0.00000 0.00000 -0.00000 1.95596 0.00000 -0.01695 0.00000 ...
0.00000 0.00000 0.00000 0.00523 0.00000 0.00000 -0.00007 0.00000 0.00000 1.91179 0.00000 -0.01483 ...
-0.04290 0.00052 0.00850 0.00000 0.00850 -0.00001 0.00000 -0.00001 -0.01695 0.00000 1.97579 0.00000 ...
0.00000 0.00000 0.00000 0.00523 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.01483 0.00000 1.91179 ...
... only 12 components have been written...
Atom # 31
1.19560 0.01203 -0.01065 -0.01065 0.00000 -0.00004 -0.00004 0.00000 0.00000 -0.00114 0.01470 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 ...
-0.01065 0.00008 1.34124 0.02911 0.00000 0.00462 0.00004 0.00000 0.00000 -0.01802 -0.00362 0.00000 ...
-0.01065 0.00008 0.02911 1.34124 0.00000 0.00004 0.00462 0.00000 0.00000 -0.01802 0.00860 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.36507 0.00000 0.00000 0.00473 0.00118 0.00000 0.00000 0.00118 ...
-0.00004 0.00000 0.00462 0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 ...
-0.00004 0.00000 0.00004 0.00462 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00007 -0.00002 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00473 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 ...
0.00000 0.00000 0.00000 0.00000 0.00118 0.00000 0.00000 -0.00002 1.91798 0.00000 0.00000 -0.01298 ...
-0.00114 -0.00015 -0.01802 -0.01802 0.00000 -0.00007 -0.00007 0.00000 0.00000 1.93430 0.00046 0.00000 ...
0.01470 -0.00012 -0.00362 0.00860 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00046 1.95084 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00118 0.00000 0.00000 -0.00002 -0.01298 0.00000 0.00000 1.91798 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.177E-14; max= 30.896E-12
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= 6.7936E-02; max dE/dt= 1.3005E-01; dE/dt below (all hartree)
1 0.130045029467 0.130045029467 0.000000000000
2 0.130045029467 0.000000000000 0.130045029467
3 0.000000000000 0.130045029467 0.130045029467
4 0.000000000000 0.000000000000 0.000000000000
5 0.031184970915 0.031184970915 0.000000000000
6 0.130045029467 0.000000000000 -0.130045029467
7 0.000000000000 0.130045029467 -0.130045029467
8 0.000000000000 0.000000000000 0.000000000000
9 0.130045029467 -0.130045029467 0.000000000000
10 0.031184970915 0.000000000000 0.031184970915
11 0.000000000000 -0.130045029467 0.130045029467
12 0.000000000000 0.000000000000 0.000000000000
13 0.031184970915 -0.031184970915 0.000000000000
14 0.031184970915 0.000000000000 -0.031184970915
15 0.000000000000 -0.130045029467 -0.130045029467
16 0.000000000000 0.000000000000 0.000000000000
17 -0.130045029467 0.130045029467 0.000000000000
18 -0.130045029467 0.000000000000 0.130045029467
19 0.000000000000 0.031184970915 0.031184970915
20 0.000000000000 0.000000000000 0.000000000000
21 -0.031184970915 0.031184970915 0.000000000000
22 -0.130045029467 0.000000000000 -0.130045029467
23 0.000000000000 0.031184970915 -0.031184970915
24 0.000000000000 0.000000000000 0.000000000000
25 -0.130045029467 -0.130045029467 0.000000000000
26 -0.031184970915 0.000000000000 0.031184970915
27 0.000000000000 -0.031184970915 0.031184970915
28 0.000000000000 0.000000000000 0.000000000000
29 -0.031184970915 -0.031184970915 0.000000000000
30 -0.031184970915 0.000000000000 -0.031184970915
31 0.000000000000 -0.031184970915 -0.031184970915
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 -0.00847751169928 -0.00847751169928 -0.00000000000000
2 -0.00847751169928 -0.00000000000000 -0.00847751169928
3 -0.00000000000000 -0.00847751169928 -0.00847751169928
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 -0.00203291857336 -0.00203291857336 -0.00000000000000
6 -0.00847751169928 -0.00000000000000 0.00847751169928
7 -0.00000000000000 -0.00847751169928 0.00847751169928
8 -0.00000000000000 -0.00000000000000 -0.00000000000000
9 -0.00847751169928 0.00847751169928 -0.00000000000000
10 -0.00203291857336 -0.00000000000000 -0.00203291857336
11 -0.00000000000000 0.00847751169928 -0.00847751169928
12 -0.00000000000000 -0.00000000000000 -0.00000000000000
13 -0.00203291857336 0.00203291857336 -0.00000000000000
14 -0.00203291857336 -0.00000000000000 0.00203291857336
15 -0.00000000000000 0.00847751169928 0.00847751169928
16 -0.00000000000000 -0.00000000000000 -0.00000000000000
17 0.00847751169928 -0.00847751169928 -0.00000000000000
18 0.00847751169928 -0.00000000000000 -0.00847751169928
19 -0.00000000000000 -0.00203291857336 -0.00203291857336
20 -0.00000000000000 -0.00000000000000 -0.00000000000000
21 0.00203291857336 -0.00203291857336 -0.00000000000000
22 0.00847751169928 -0.00000000000000 0.00847751169928
23 -0.00000000000000 -0.00203291857336 0.00203291857336
24 -0.00000000000000 -0.00000000000000 -0.00000000000000
25 0.00847751169928 0.00847751169928 -0.00000000000000
26 0.00203291857336 -0.00000000000000 -0.00203291857336
27 -0.00000000000000 0.00203291857336 -0.00203291857336
28 -0.00000000000000 -0.00000000000000 -0.00000000000000
29 0.00203291857336 0.00203291857336 -0.00000000000000
30 0.00203291857336 -0.00000000000000 0.00203291857336
31 -0.00000000000000 0.00203291857336 0.00203291857336
frms,max,avg= 4.4286738E-03 8.4775117E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.43593114231339 -0.43593114231339 -0.00000000000000
2 -0.43593114231339 -0.00000000000000 -0.43593114231339
3 -0.00000000000000 -0.43593114231339 -0.43593114231339
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 -0.10453686734415 -0.10453686734415 -0.00000000000000
6 -0.43593114231339 -0.00000000000000 0.43593114231339
7 -0.00000000000000 -0.43593114231339 0.43593114231339
8 -0.00000000000000 -0.00000000000000 -0.00000000000000
9 -0.43593114231339 0.43593114231339 -0.00000000000000
10 -0.10453686734415 -0.00000000000000 -0.10453686734415
11 -0.00000000000000 0.43593114231339 -0.43593114231339
12 -0.00000000000000 -0.00000000000000 -0.00000000000000
13 -0.10453686734415 0.10453686734415 -0.00000000000000
14 -0.10453686734415 -0.00000000000000 0.10453686734415
15 -0.00000000000000 0.43593114231339 0.43593114231339
16 -0.00000000000000 -0.00000000000000 -0.00000000000000
17 0.43593114231339 -0.43593114231339 -0.00000000000000
18 0.43593114231339 -0.00000000000000 -0.43593114231339
19 -0.00000000000000 -0.10453686734415 -0.10453686734415
20 -0.00000000000000 -0.00000000000000 -0.00000000000000
21 0.10453686734415 -0.10453686734415 -0.00000000000000
22 0.43593114231339 -0.00000000000000 0.43593114231339
23 -0.00000000000000 -0.10453686734415 0.10453686734415
24 -0.00000000000000 -0.00000000000000 -0.00000000000000
25 0.43593114231339 0.43593114231339 -0.00000000000000
26 0.10453686734415 -0.00000000000000 -0.10453686734415
27 -0.00000000000000 0.10453686734415 -0.10453686734415
28 -0.00000000000000 -0.00000000000000 -0.00000000000000
29 0.10453686734415 0.10453686734415 -0.00000000000000
30 0.10453686734415 -0.00000000000000 0.10453686734415
31 -0.00000000000000 0.10453686734415 0.10453686734415
frms,max,avg= 2.2773154E-01 4.3593114E-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) = 0.24166 Average Vxc (hartree)= -0.45789
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband=192, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.11619 -0.02951 -0.02951 -0.02951 -0.02759 -0.02759 -0.02650 -0.02331
-0.02331 -0.02331 -0.01992 -0.01116 -0.01116 -0.00836 -0.00362 -0.00362
-0.00362 0.01707 0.01707 0.01707 0.01924 0.01924 0.01938 0.01938
0.01938 0.02211 0.02211 0.02211 0.02369 0.02369 0.02369 0.02475
0.02492 0.02492 0.02576 0.03158 0.03158 0.03526 0.03526 0.03526
0.04629 0.04629 0.04749 0.04749 0.04749 0.04905 0.04993 0.04993
0.04993 0.05010 0.05010 0.05010 0.05144 0.05144 0.05144 0.05293
0.05293 0.05293 0.05367 0.05560 0.05560 0.05560 0.05958 0.05958
0.05958 0.06062 0.06062 0.06062 0.06514 0.06514 0.06514 0.06552
0.06552 0.06552 0.06709 0.06709 0.06709 0.06776 0.06776 0.06776
0.06917 0.06917 0.07423 0.08247 0.08247 0.08974 0.08974 0.08974
0.09484 0.09484 0.09484 0.09903 0.09903 0.10085 0.10085 0.10085
0.10194 0.10194 0.10194 0.10240 0.10240 0.10240 0.10385 0.11071
0.11333 0.11333 0.11333 0.11436 0.11436 0.11436 0.11711 0.11711
0.11711 0.11813 0.11813 0.12014 0.12014 0.12014 0.12296 0.12307
0.12307 0.12307 0.12342 0.12342 0.12666 0.12666 0.12666 0.12697
0.12697 0.12840 0.12840 0.12840 0.13165 0.14277 0.14277 0.14587
0.14587 0.14587 0.15123 0.16628 0.16628 0.16628 0.16952 0.16952
0.17173 0.17258 0.17258 0.17258 0.17535 0.17535 0.18296 0.18296
0.18296 0.18590 0.18590 0.18590 0.18614 0.18636 0.18636 0.19139
0.19139 0.19139 0.20957 0.21924 0.21924 0.21924 0.23995 0.23995
0.23995 0.24114 0.24114 0.24287 0.24287 0.24287 0.24688 0.24688
0.24688 0.26826 0.29360 0.29360 0.29360 0.37730 0.37730 0.37730
0.39523 0.43205 0.43205 0.43425 0.43425 0.43425 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 1.40451 1.40451
1.40451 1.12889 1.12889 0.70571 0.70571 0.70571 0.13721 0.13721
0.13721 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 : 2.69826046353674E+02
hartree : 1.25950917389658E+02
xc : -1.73336828467942E+02
Ewald energy : -1.09613466926608E+03
psp_core : 1.14086683832889E+02
local_psp : -4.25893387303489E+02
spherical_terms : 1.27739168717049E+02
internal : -1.05776206874424E+03
'-kT*entropy' : -2.35784041218809E-02
total_energy : -1.05778564714836E+03
total_energy_eV : -2.87838112861527E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 3.02738067688365E+01
Ewald energy : -1.09613466926608E+03
psp_core : 1.14086683832889E+02
xc_dc : -8.65420168732744E+01
spherical_terms : -1.94458730491554E+01
internal : -1.05776206858679E+03
'-kT*entropy' : -2.35784041218809E-02
total_energy_dc : -1.05778564699091E+03
total_energy_dc_eV : -2.87838112818681E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.01125714E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.01125714E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.01125714E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 8.8594E+00 GPa]
- sigma(1 1)= -8.85942287E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -8.85942287E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -8.85942287E+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
bandpp 24
chkprim 0
chksymbreak 0
densfor_pred 6
ecut 8.00000000E+00 Hartree
etotal -1.0577856470E+03
fcart -8.4775116993E-03 -8.4775116993E-03 -0.0000000000E+00
-8.4775116993E-03 -0.0000000000E+00 -8.4775116993E-03
-6.9948527257E-20 -8.4775116993E-03 -8.4775116993E-03
-6.9948527257E-20 -0.0000000000E+00 -0.0000000000E+00
-2.0329185734E-03 -2.0329185734E-03 -0.0000000000E+00
-8.4775116993E-03 -0.0000000000E+00 8.4775116993E-03
-6.9948527257E-20 -8.4775116993E-03 8.4775116993E-03
-6.9948527257E-20 -0.0000000000E+00 -0.0000000000E+00
-8.4775116993E-03 8.4775116993E-03 -0.0000000000E+00
-2.0329185734E-03 -0.0000000000E+00 -2.0329185734E-03
-6.9948527257E-20 8.4775116993E-03 -8.4775116993E-03
-6.9948527257E-20 -0.0000000000E+00 -0.0000000000E+00
-2.0329185734E-03 2.0329185734E-03 -0.0000000000E+00
-2.0329185734E-03 -0.0000000000E+00 2.0329185734E-03
-6.9948527257E-20 8.4775116993E-03 8.4775116993E-03
-6.9948527257E-20 -0.0000000000E+00 -0.0000000000E+00
8.4775116993E-03 -8.4775116993E-03 -0.0000000000E+00
8.4775116993E-03 -0.0000000000E+00 -8.4775116993E-03
-6.9948527257E-20 -2.0329185734E-03 -2.0329185734E-03
-6.9948527257E-20 -0.0000000000E+00 -0.0000000000E+00
2.0329185734E-03 -2.0329185734E-03 -6.8566788807E-32
8.4775116993E-03 -0.0000000000E+00 8.4775116993E-03
-6.9948527257E-20 -2.0329185734E-03 2.0329185734E-03
-6.9948527257E-20 -0.0000000000E+00 -0.0000000000E+00
8.4775116993E-03 8.4775116993E-03 -0.0000000000E+00
2.0329185734E-03 -6.8566788807E-32 -2.0329185734E-03
-6.9948527257E-20 2.0329185734E-03 -2.0329185734E-03
-6.9948527257E-20 -0.0000000000E+00 -0.0000000000E+00
2.0329185734E-03 2.0329185734E-03 -6.8566788807E-32
2.0329185734E-03 -6.8566788807E-32 2.0329185734E-03
-6.9948527257E-20 2.0329185734E-03 2.0329185734E-03
- fftalg 512
- gpu_option 2
-invol_blk_sliced 0
istwfk 1
ixc 11
kptopt 0
P mkmem 1
natom 31
nband 192
ngfft 40 40 40
ngfftdg 45 45 45
nkpt 1
nblock_lobpcg 4
- npband 2
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 1.404515 1.404515
1.404515 1.128892 1.128892 0.705709 0.705709 0.705709
0.137208 0.137208 0.137208 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
prtden 0
prteig 0
prtwf 0
spgroup 221
strten -3.0112571361E-04 -3.0112571361E-04 -3.0112571361E-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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