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abinit/tests/tutorial/Refs/tpaw1_addons/tpaw1_4.6proj.abo

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.Version 9.1.1 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu6.3 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 12 Mar 2020.
- ( at 11h00 )
- input file -> tpaw1_4.in
- output file -> tpaw1_4.abo
- root for input files -> tpaw1_4.i
- root for output files -> tpaw1_4.o
- inpspheads : Reading pseudopotential header in XML form from ../../../Pspdir/C.LDA_PW-6proj-JTH.xml
Symmetries : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 12
lnmax = 6 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 110
mpw = 165 nfft = 4096 nkpt = 110
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 7.076 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.664 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 1
-
-outvars: echo values of preprocessed input variables --------
acell 6.7406531160E+00 6.7406531160E+00 6.7406531160E+00 Bohr
amu 1.20110000E+01
ecut 1.20000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 312
iatsph 1
ixc -1012
kpt -5.00000000E-02 -1.00000000E-01 0.00000000E+00
-5.00000000E-02 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -1.50000000E-01 0.00000000E+00
-5.00000000E-02 -1.50000000E-01 5.00000000E-02
-5.00000000E-02 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.50000000E-01 0.00000000E+00
-5.00000000E-02 -2.50000000E-01 5.00000000E-02
-1.50000000E-01 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.00000000E-01 5.00000000E-02
-5.00000000E-02 -2.00000000E-01 1.00000000E-01
-5.00000000E-02 -4.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.50000000E-01 0.00000000E+00
-5.00000000E-02 -3.50000000E-01 5.00000000E-02
-1.50000000E-01 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.00000000E-01 5.00000000E-02
-5.00000000E-02 -3.00000000E-01 1.00000000E-01
-2.00000000E-01 -2.50000000E-01 0.00000000E+00
-1.50000000E-01 -2.50000000E-01 5.00000000E-02
-1.00000000E-01 -2.50000000E-01 1.00000000E-01
-5.00000000E-02 -2.50000000E-01 1.50000000E-01
-5.00000000E-02 5.00000000E-01 0.00000000E+00
-1.00000000E-01 -4.50000000E-01 0.00000000E+00
-5.00000000E-02 -4.50000000E-01 5.00000000E-02
-1.50000000E-01 -4.00000000E-01 0.00000000E+00
-1.00000000E-01 -4.00000000E-01 5.00000000E-02
-5.00000000E-02 -4.00000000E-01 1.00000000E-01
-2.00000000E-01 -3.50000000E-01 0.00000000E+00
-1.50000000E-01 -3.50000000E-01 5.00000000E-02
-1.00000000E-01 -3.50000000E-01 1.00000000E-01
-5.00000000E-02 -3.50000000E-01 1.50000000E-01
-2.50000000E-01 -3.00000000E-01 0.00000000E+00
-2.00000000E-01 -3.00000000E-01 5.00000000E-02
-1.50000000E-01 -3.00000000E-01 1.00000000E-01
-1.00000000E-01 -3.00000000E-01 1.50000000E-01
-5.00000000E-02 -3.00000000E-01 2.00000000E-01
-5.00000000E-02 4.00000000E-01 0.00000000E+00
-1.00000000E-01 4.50000000E-01 0.00000000E+00
-1.50000000E-01 5.00000000E-01 0.00000000E+00
-1.00000000E-01 5.00000000E-01 5.00000000E-02
-2.00000000E-01 -4.50000000E-01 0.00000000E+00
-1.50000000E-01 -4.50000000E-01 5.00000000E-02
-1.00000000E-01 -4.50000000E-01 1.00000000E-01
-5.00000000E-02 -4.50000000E-01 1.50000000E-01
-2.50000000E-01 -4.00000000E-01 0.00000000E+00
-2.00000000E-01 -4.00000000E-01 5.00000000E-02
-1.50000000E-01 -4.00000000E-01 1.00000000E-01
-1.00000000E-01 -4.00000000E-01 1.50000000E-01
-5.00000000E-02 -4.00000000E-01 2.00000000E-01
-3.00000000E-01 -3.50000000E-01 0.00000000E+00
-2.50000000E-01 -3.50000000E-01 5.00000000E-02
outvar_i_n : Printing only first 50 k-points.
kptrlatt 10 -10 10 -10 10 10 -10 -10 10
kptrlen 6.74065312E+01
P mkmem 110
natom 2
natsph 1
nband 6
nbdbuf 2
ngfft 16 16 16
ngfftdg 24 24 24
nkpt 110
nstep 10
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 7
pawecutdg 2.40000000E+01 Hartree
pawprtdos 1
prtden 0
prtdos 3
prteig 0
prtwf 0
ratsph 1.51000000E+00 Bohr
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolwfr 1.00000000E-12
tsmear 5.00000000E-03 Hartree
typat 1 1
useylm 1
wtk 0.00600 0.00600 0.00600 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.01200
0.01200 0.01200 0.00600 0.00600 0.01200 0.00600
0.01200 0.01200 0.00600 0.01200 0.01200 0.01200
0.00600 0.01200 0.01200 0.01200 0.01200 0.00600
0.00600 0.00600 0.01200 0.00600 0.01200 0.01200
0.01200 0.00600 0.01200 0.01200 0.01200 0.01200
0.00600 0.01200
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.9175000000E-01 8.9175000000E-01 8.9175000000E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6851632790E+00 1.6851632790E+00 1.6851632790E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 110, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 165, }
cutoff_energies: {ecut: 12.0, pawecutdg: 24.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 5.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703266 3.3703266 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703266 0.0000000 3.3703266 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703266 3.3703266 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567760E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.15267
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 24.000 => boxcut(ratio)= 2.28325
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 31.279390 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is ../../../Pspdir/C.LDA_PW-6proj-JTH.xml
- pspatm: opening atomic psp file ../../../Pspdir/C.LDA_PW-6proj-JTH.xml
- pspatm : Reading pseudopotential header in XML form from ../../../Pspdir/C.LDA_PW-6proj-JTH.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 12), orbitals= 0 0 0 1 1 1
Spheres core radius: rc_sph= 1.50736703
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 500 , AA= 0.33742E-02 BB= 0.20146E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.28249356
mmax= 500
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for LDA-1/2 potential is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 432 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
7.04320401E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 151.842 151.827
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -11.520414616170 -1.152E+01 2.677E-01 5.576E+00
ETOT 2 -11.521408303644 -9.937E-04 1.220E-05 6.517E-01
ETOT 3 -11.518604067528 2.804E-03 5.513E-05 9.963E-03
ETOT 4 -11.518631547118 -2.748E-05 9.354E-07 1.611E-03
ETOT 5 -11.518625164496 6.383E-06 1.105E-07 4.228E-05
ETOT 6 -11.518625031497 1.330E-07 4.090E-09 5.426E-07
ETOT 7 -11.518625029673 1.824E-09 4.661E-11 2.241E-08
ETOT 8 -11.518625029600 7.336E-11 1.730E-12 2.712E-10
ETOT 9 -11.518625029597 2.178E-12 9.313E-13 1.104E-11
At SCF step 9 max residual= 9.31E-13 < tolwfr= 1.00E-12 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.38983766E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.38983766E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.38983766E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3703266, 3.3703266, ]
- [ 3.3703266, 0.0000000, 3.3703266, ]
- [ 3.3703266, 3.3703266, 0.0000000, ]
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6567760E+01
convergence: {deltae: 2.178E-12, res2: 1.104E-11, residm: 9.313E-13, diffor: null, }
etotal : -1.15186250E+01
entropy : 0.00000000E+00
fermie : 4.50421473E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.38983766E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.38983766E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.38983766E-04, ]
pressure_GPa: -1.5857E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ 3.49530606E-29, 4.99329438E-30, -4.49396494E-29, ]
- [ -3.49530606E-29, -4.99329438E-30, 4.49396494E-29, ]
force_length_stats: {min: 5.71508663E-29, max: 5.71508663E-29, mean: 5.71508663E-29, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.51000 2.66415660
2 1.51000 2.66415660
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.250716471373787
Compensation charge over fine fft grid = 0.250735230830048
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.40846 -4.07891 -1.14805 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-4.07891 38.84556 10.60663 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.14805 10.60663 2.83760 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.11588 0.00000 0.00000 0.35925 0.00000 0.00000 0.05768 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.11588 0.00000 0.00000 0.35925 0.00000 0.00000 0.05768 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.11588 0.00000 0.00000 0.35925 0.00000 0.00000 0.05768
0.00000 0.00000 0.00000 0.35925 0.00000 0.00000 1.63711 0.00000 0.00000 1.51289 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.35925 0.00000 0.00000 1.63711 0.00000 0.00000 1.51289 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.35925 0.00000 0.00000 1.63711 0.00000 0.00000 1.51289
0.00000 0.00000 0.00000 0.05768 0.00000 0.00000 1.51289 0.00000 0.00000 1.00759 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.05768 0.00000 0.00000 1.51289 0.00000 0.00000 1.00759 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.05768 0.00000 0.00000 1.51289 0.00000 0.00000 1.00759
Atom # 2
0.40846 -4.07891 -1.14805 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-4.07891 38.84556 10.60663 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.14805 10.60663 2.83760 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.11588 0.00000 0.00000 0.35925 0.00000 0.00000 0.05768 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.11588 0.00000 0.00000 0.35925 0.00000 0.00000 0.05768 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.11588 0.00000 0.00000 0.35925 0.00000 0.00000 0.05768
0.00000 0.00000 0.00000 0.35925 0.00000 0.00000 1.63711 0.00000 0.00000 1.51289 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.35925 0.00000 0.00000 1.63711 0.00000 0.00000 1.51289 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.35925 0.00000 0.00000 1.63711 0.00000 0.00000 1.51289
0.00000 0.00000 0.00000 0.05768 0.00000 0.00000 1.51289 0.00000 0.00000 1.00759 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.05768 0.00000 0.00000 1.51289 0.00000 0.00000 1.00759 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.05768 0.00000 0.00000 1.51289 0.00000 0.00000 1.00759
Augmentation waves occupancies Rhoij:
Atom # 1
2.01701 0.07054 -0.12491 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.07054 0.00377 -0.00696 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.12491 -0.00696 0.01299 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.53429 0.00000 0.00000 0.04494 0.00000 0.00000 0.00377 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.53429 0.00000 0.00000 0.04494 0.00000 0.00000 0.00377 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 1.53429 0.00000 0.00000 0.04494 0.00000 0.00000 0.00377
0.00000 0.00000 0.00000 0.04494 0.00000 0.00000 0.00311 0.00000 0.00000 -0.00230 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04494 0.00000 0.00000 0.00311 0.00000 0.00000 -0.00230 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.04494 0.00000 0.00000 0.00311 0.00000 0.00000 -0.00230
0.00000 0.00000 0.00000 0.00377 0.00000 0.00000 -0.00230 0.00000 0.00000 0.00325 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00377 0.00000 0.00000 -0.00230 0.00000 0.00000 0.00325 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00377 0.00000 0.00000 -0.00230 0.00000 0.00000 0.00325
Atom # 2
2.01701 0.07054 -0.12491 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.07054 0.00377 -0.00696 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.12491 -0.00696 0.01299 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.53429 0.00000 0.00000 0.04494 0.00000 0.00000 0.00377 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.53429 0.00000 0.00000 0.04494 0.00000 0.00000 0.00377 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 1.53429 0.00000 0.00000 0.04494 0.00000 0.00000 0.00377
0.00000 0.00000 0.00000 0.04494 0.00000 0.00000 0.00311 0.00000 0.00000 -0.00230 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04494 0.00000 0.00000 0.00311 0.00000 0.00000 -0.00230 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.04494 0.00000 0.00000 0.00311 0.00000 0.00000 -0.00230
0.00000 0.00000 0.00000 0.00377 0.00000 0.00000 -0.00230 0.00000 0.00000 0.00325 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00377 0.00000 0.00000 -0.00230 0.00000 0.00000 0.00325 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00377 0.00000 0.00000 -0.00230 0.00000 0.00000 0.00325
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.601E-14; max= 93.129E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.2594E-28; max dE/dt= 2.0195E-28; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -0.000000000000
2 -0.000000000000 -0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89175000000000 0.89175000000000 0.89175000000000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 3.2996068E-29 4.4939649E-29 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 1.6967259E-27 2.3108895E-27 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.740653116003 6.740653116003 6.740653116003 bohr
= 3.567000000000 3.567000000000 3.567000000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.45042 Average Vxc (hartree)= -0.50149
Eigenvalues (hartree) for nkpt= 110 k points:
kpt# 1, nband= 6, wtk= 0.00600, kpt= -0.0500 -0.1000 0.0000 (reduced coord)
-0.40876 0.31986 0.33800 0.35371 0.57151 0.60614
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 6.92315043287376E+00
hartree : 9.60476980943692E-01
xc : -4.30424505602116E+00
Ewald energy : -1.27864121210521E+01
psp_core : 9.19865486988972E-01
local_psp : -4.66087331792786E+00
spherical_terms : 1.42941228913082E+00
internal : -1.15186253050639E+01
'-kT*entropy' : -1.41817655877020E-18
total_energy : -1.15186253050639E+01
total_energy_eV : -3.13437734715602E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 3.10937140393156E-01
Ewald energy : -1.27864121210521E+01
psp_core : 9.19865486988972E-01
xc_dc : -7.33654636592062E-01
spherical_terms : 7.70639100664590E-01
internal : -1.15186250295974E+01
'-kT*entropy' : -1.41817655877020E-18
total_energy_dc : -1.15186250295974E+01
total_energy_dc_eV : -3.13437727219779E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.38983766E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.38983766E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.38983766E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5857E+01 GPa]
- sigma(1 1)= 1.58574472E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.58574472E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.58574472E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.7406531160E+00 6.7406531160E+00 6.7406531160E+00 Bohr
amu 1.20110000E+01
ecut 1.20000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal -1.1518625030E+01
fcart 3.4953060627E-29 4.9932943752E-30 -4.4939649377E-29
-3.4953060627E-29 -4.9932943752E-30 4.4939649377E-29
- fftalg 312
iatsph 1
ixc -1012
kpt -5.00000000E-02 -1.00000000E-01 0.00000000E+00
-5.00000000E-02 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -1.50000000E-01 0.00000000E+00
-5.00000000E-02 -1.50000000E-01 5.00000000E-02
-5.00000000E-02 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.50000000E-01 0.00000000E+00
-5.00000000E-02 -2.50000000E-01 5.00000000E-02
-1.50000000E-01 -2.00000000E-01 0.00000000E+00
-1.00000000E-01 -2.00000000E-01 5.00000000E-02
-5.00000000E-02 -2.00000000E-01 1.00000000E-01
-5.00000000E-02 -4.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.50000000E-01 0.00000000E+00
-5.00000000E-02 -3.50000000E-01 5.00000000E-02
-1.50000000E-01 -3.00000000E-01 0.00000000E+00
-1.00000000E-01 -3.00000000E-01 5.00000000E-02
-5.00000000E-02 -3.00000000E-01 1.00000000E-01
-2.00000000E-01 -2.50000000E-01 0.00000000E+00
-1.50000000E-01 -2.50000000E-01 5.00000000E-02
-1.00000000E-01 -2.50000000E-01 1.00000000E-01
-5.00000000E-02 -2.50000000E-01 1.50000000E-01
-5.00000000E-02 5.00000000E-01 0.00000000E+00
-1.00000000E-01 -4.50000000E-01 0.00000000E+00
-5.00000000E-02 -4.50000000E-01 5.00000000E-02
-1.50000000E-01 -4.00000000E-01 0.00000000E+00
-1.00000000E-01 -4.00000000E-01 5.00000000E-02
-5.00000000E-02 -4.00000000E-01 1.00000000E-01
-2.00000000E-01 -3.50000000E-01 0.00000000E+00
-1.50000000E-01 -3.50000000E-01 5.00000000E-02
-1.00000000E-01 -3.50000000E-01 1.00000000E-01
-5.00000000E-02 -3.50000000E-01 1.50000000E-01
-2.50000000E-01 -3.00000000E-01 0.00000000E+00
-2.00000000E-01 -3.00000000E-01 5.00000000E-02
-1.50000000E-01 -3.00000000E-01 1.00000000E-01
-1.00000000E-01 -3.00000000E-01 1.50000000E-01
-5.00000000E-02 -3.00000000E-01 2.00000000E-01
-5.00000000E-02 4.00000000E-01 0.00000000E+00
-1.00000000E-01 4.50000000E-01 0.00000000E+00
-1.50000000E-01 5.00000000E-01 0.00000000E+00
-1.00000000E-01 5.00000000E-01 5.00000000E-02
-2.00000000E-01 -4.50000000E-01 0.00000000E+00
-1.50000000E-01 -4.50000000E-01 5.00000000E-02
-1.00000000E-01 -4.50000000E-01 1.00000000E-01
-5.00000000E-02 -4.50000000E-01 1.50000000E-01
-2.50000000E-01 -4.00000000E-01 0.00000000E+00
-2.00000000E-01 -4.00000000E-01 5.00000000E-02
-1.50000000E-01 -4.00000000E-01 1.00000000E-01
-1.00000000E-01 -4.00000000E-01 1.50000000E-01
-5.00000000E-02 -4.00000000E-01 2.00000000E-01
-3.00000000E-01 -3.50000000E-01 0.00000000E+00
-2.50000000E-01 -3.50000000E-01 5.00000000E-02
outvar_i_n : Printing only first 50 k-points.
kptrlatt 10 -10 10 -10 10 10 -10 -10 10
kptrlen 6.74065312E+01
P mkmem 110
natom 2
natsph 1
nband 6
nbdbuf 2
ngfft 16 16 16
ngfftdg 24 24 24
nkpt 110
nstep 10
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 7
pawecutdg 2.40000000E+01 Hartree
pawprtdos 1
prtden 0
prtdos 3
prteig 0
prtwf 0
ratsph 1.51000000E+00 Bohr
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 227
strten 5.3898376609E-04 5.3898376609E-04 5.3898376609E-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
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolwfr 1.00000000E-12
tsmear 5.00000000E-03 Hartree
typat 1 1
useylm 1
wtk 0.00600 0.00600 0.00600 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.00600
0.01200 0.00600 0.01200 0.01200 0.00600 0.01200
0.01200 0.01200 0.00600 0.00600 0.01200 0.00600
0.01200 0.01200 0.00600 0.01200 0.01200 0.01200
0.00600 0.01200 0.01200 0.01200 0.01200 0.00600
0.00600 0.00600 0.01200 0.00600 0.01200 0.01200
0.01200 0.00600 0.01200 0.01200 0.01200 0.01200
0.00600 0.01200
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.9175000000E-01 8.9175000000E-01 8.9175000000E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6851632790E+00 1.6851632790E+00 1.6851632790E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [3] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [4] 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
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third 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/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
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