scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v5/Refs/t18.abo

832 lines
51 KiB
Plaintext
Raw Permalink Blame History

.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t18/t18.abi
- output file -> t18.abo
- root for input files -> t18i
- root for output files -> t18o
Magnetic group, Shubnikov type IV
Fedorov space group R-3 m (#166)
Magnetic Bravais lattice hR_I (rhombohedral, centered magnetic, #31)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 2
- mband = 30 mffmem = 1 mkmem = 20
mpw = 103 nfft = 3456 nkpt = 20
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 32 nfftf = 8192
================================================================================
P This job should need less than 8.529 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.945 Mbytes ; DEN or POT disk file : 0.065 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.9200000000E+00 7.9200000000E+00 7.9200000000E+00 Bohr
amu 5.86900000E+01 1.59994000E+01
chksymbreak 0
ecut 4.00000000E+00 Hartree
- fftalg 512
ixc 11
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.24011428E+01
lexexch 2 -1
P mkmem 20
natom 4
nband 30
ngfft 12 12 24
ngfftdg 16 16 32
nkpt 20
nspden 2
nstep 70
nsym 24
ntypat 2
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 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
pawecutdg 1.00000000E+01 Hartree
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 166
spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm 1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1
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
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 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1
0 1 0 -1 1 0 0 2 -1 0 1 0 -1 1 0 0 2 -1
1 -1 0 0 -1 0 0 -2 1 1 -1 0 0 -1 0 0 -2 1
-1 1 0 0 1 0 0 2 -1 -1 1 0 0 1 0 0 2 -1
-1 1 0 -1 0 0 -2 0 1 -1 1 0 -1 0 0 -2 0 1
1 -1 0 1 0 0 2 0 -1 1 -1 0 1 0 0 2 0 -1
-1 0 0 -1 1 0 -2 0 1 -1 0 0 -1 1 0 -2 0 1
1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1
tnons 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
toldfe 1.00000000E-08 Hartree
typat 1 1 2 2
useexexch 1
useylm 1
wtk 0.03125 0.06250 0.06250 0.06250 0.03125 0.06250
0.06250 0.03125 0.06250 0.03125 0.03125 0.06250
0.06250 0.06250 0.03125 0.06250 0.06250 0.03125
0.06250 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0955417460E+00 2.0955417460E+00 -2.0880793867E-33
2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
4.1910834920E+00 4.1910834920E+00 2.0955417460E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.9600000000E+00 3.9600000000E+00 -3.9458981845E-33
3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
7.9200000000E+00 7.9200000000E+00 3.9600000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-2.7710718120E-17 2.7710718120E-17 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
znucl 28.00000 8.00000
================================================================================
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: 4, nkpt: 20, mband: 30, nsppol: 1, nspinor: 1, nspden: 2, mpw: 103, }
cutoff_energies: {ecut: 4.0, pawecutdg: 10.0, }
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
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)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313
Unit cell volume ucvol= 2.4839654E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 24
ecut(hartree)= 4.000 => boxcut(ratio)= 2.37999
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= 5.664374 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00699
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/28ni-gga.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/28ni-gga.paw
- Paw atomic data for element Ni - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
- 28.00000 10.00000 20070601 znucl, zion, pspdat
7 11 2 0 1080 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.31080032
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1080 , AA= 0.29784E-03 BB= 0.83395E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1075 , AA= 0.29784E-03 BB= 0.83395E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1165 , AA= 0.29784E-03 BB= 0.83395E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1250 , AA= 0.29784E-03 BB= 0.83395E-02
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = 2.00531667
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
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o-gga.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/08o-gga.paw
- oxygen - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1
- 8.00000 6.00000 20070614 znucl, zion, pspdat
7 11 1 0 489 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.11262345
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 489 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 548 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 506 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.30984E-03 BB= 0.16949E-01
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = sphere core radius
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
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
9.20677178E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 95.125 95.078
******************************************
PAW Local Exact exchange: PBE0
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 70, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -104.68701969414 -1.047E+02 6.274E-01 6.682E+01
ETOT 2 -96.517789782979 8.169E+00 8.277E-03 3.291E+01
ETOT 3 -96.226186927373 2.916E-01 1.807E-02 8.773E+00
ETOT 4 -96.184191871957 4.200E-02 2.715E-03 8.893E-02
ETOT 5 -96.191699999997 -7.508E-03 6.359E-03 5.531E-02
ETOT 6 -96.176595813502 1.510E-02 2.592E-03 1.335E-02
ETOT 7 -96.177423333236 -8.275E-04 1.484E-04 5.592E-03
ETOT 8 -96.178474287314 -1.051E-03 9.426E-05 3.554E-03
ETOT 9 -96.178181119429 2.932E-04 7.970E-05 1.284E-03
ETOT 10 -96.178065204973 1.159E-04 1.034E-05 5.374E-05
ETOT 11 -96.178059731627 5.473E-06 2.814E-06 1.826E-05
ETOT 12 -96.178054088019 5.644E-06 1.810E-06 6.797E-06
ETOT 13 -96.178042717382 1.137E-05 3.537E-07 1.082E-06
ETOT 14 -96.178045015498 -2.298E-06 9.058E-08 6.342E-08
ETOT 15 -96.178045699270 -6.838E-07 6.873E-08 2.884E-08
ETOT 16 -96.178046500680 -8.014E-07 2.268E-08 2.030E-09
ETOT 17 -96.178046709304 -2.086E-07 1.572E-08 8.104E-10
ETOT 18 -96.178046796837 -8.753E-08 8.869E-09 8.768E-11
ETOT 19 -96.178046838294 -4.146E-08 6.625E-09 2.089E-11
ETOT 20 -96.178046829067 9.227E-09 3.737E-09 1.974E-12
ETOT 21 -96.178046825016 4.051E-09 2.808E-09 9.139E-14
At SCF step 21, etot is converged :
for the second time, diff in etot= 4.051E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.71785800E-01 sigma(3 2)= 8.70084642E-04
sigma(2 2)= 1.71785800E-01 sigma(3 1)= 8.70084642E-04
sigma(3 3)= 1.71785800E-01 sigma(2 1)= -8.70084642E-04
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9600000, 3.9600000, ]
- [ 3.9600000, 0.0000000, 3.9600000, ]
- [ 7.9200000, 7.9200000, 0.0000000, ]
lattice_lengths: [ 5.60029, 5.60029, 11.20057, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.4839654E+02
convergence: {deltae: 4.051E-09, res2: 9.139E-14, residm: 2.808E-09, diffor: null, }
etotal : -9.61780468E+01
entropy : 0.00000000E+00
fermie : 6.98033863E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.71785800E-01, -8.70084642E-04, 8.70084642E-04, ]
- [ -8.70084642E-04, 1.71785800E-01, 8.70084642E-04, ]
- [ 8.70084642E-04, 8.70084642E-04, 1.71785800E-01, ]
pressure_GPa: -5.0541E+03
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
- [ -2.7711E-17, 2.7711E-17, 5.0000E-01, Ni]
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.31080 4.340398 4.340398 8.680796 0.000000
2 2.31080 4.340398 4.340398 8.680796 -0.000000
3 1.11262 1.097086 1.097086 2.194172 -0.000000
4 1.11262 1.097086 1.097086 2.194172 0.000000
---------------------------------------------------------------------
Sum: 10.874968 10.874968 21.749936 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 7.471541724939993
Compensation charge over fine fft grid = 7.471589908459454
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.38845 0.03893 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00022 0.00000 -0.00022 ...
0.03893 9.26906 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00049 -0.00049 0.00000 -0.00049 ...
0.00000 0.00000 0.03012 0.00001 -0.00001 -0.13243 0.00020 -0.00020 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.03012 0.00001 0.00020 -0.13243 0.00020 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00001 0.03012 -0.00020 0.00020 -0.13243 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.13243 0.00020 -0.00020 21.65964 0.00779 -0.00779 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00020 -0.13243 0.00020 0.00779 21.65964 0.00779 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00020 0.00020 -0.13243 -0.00779 0.00779 21.65964 0.00000 0.00000 0.00000 0.00000 ...
0.00022 0.00049 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.70809 0.00021 0.00067 0.00021 ...
-0.00022 -0.00049 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.70809 0.00034 -0.00021 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00067 0.00034 -0.72112 0.00034 ...
-0.00022 -0.00049 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00021 0.00034 -0.70809 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.38845 0.03893 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00022 0.00000 -0.00022 ...
0.03893 9.26906 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00049 -0.00049 0.00000 -0.00049 ...
0.00000 0.00000 0.03012 0.00001 -0.00001 -0.13243 0.00020 -0.00020 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 0.03012 0.00001 0.00020 -0.13243 0.00020 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 0.00001 0.03012 -0.00020 0.00020 -0.13243 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.13243 0.00020 -0.00020 21.65964 0.00779 -0.00779 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00020 -0.13243 0.00020 0.00779 21.65964 0.00779 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00020 0.00020 -0.13243 -0.00779 0.00779 21.65964 0.00000 0.00000 0.00000 0.00000 ...
0.00022 0.00049 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.70809 0.00021 0.00067 0.00021 ...
-0.00022 -0.00049 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.70809 0.00034 -0.00021 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00067 0.00034 -0.72112 0.00034 ...
-0.00022 -0.00049 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00021 0.00034 -0.70809 ...
... only 12 components have been written...
Atom # 4 - Spin component 1
1.13865 1.81932 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.81932 2.90637 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
0.00000 0.00000 -0.49055 -0.00004 0.00004 -0.56202 -0.00006 0.00006
0.00000 0.00000 -0.00004 -0.49055 -0.00004 -0.00006 -0.56202 -0.00006
0.00000 0.00000 0.00004 -0.00004 -0.49055 0.00006 -0.00006 -0.56202
0.00000 -0.00000 -0.56202 -0.00006 0.00006 -0.60589 -0.00008 0.00008
0.00000 0.00000 -0.00006 -0.56202 -0.00006 -0.00008 -0.60589 -0.00008
0.00000 -0.00000 0.00006 -0.00006 -0.56202 0.00008 -0.00008 -0.60589
Atom # 4 - Spin component 2
1.13865 1.81932 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.81932 2.90637 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
0.00000 0.00000 -0.49055 -0.00004 0.00004 -0.56202 -0.00006 0.00006
0.00000 0.00000 -0.00004 -0.49055 -0.00004 -0.00006 -0.56202 -0.00006
0.00000 0.00000 0.00004 -0.00004 -0.49055 0.00006 -0.00006 -0.56202
0.00000 0.00000 -0.56202 -0.00006 0.00006 -0.60589 -0.00008 0.00008
0.00000 -0.00000 -0.00006 -0.56202 -0.00006 -0.00008 -0.60589 -0.00008
0.00000 0.00000 0.00006 -0.00006 -0.56202 0.00008 -0.00008 -0.60589
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
2.51692 -0.11082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01625 -0.01625 0.00000 -0.01625 ...
-0.11082 0.00575 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00081 0.00081 0.00000 0.00081 ...
0.00000 0.00000 2.90878 -0.00606 0.00606 -0.01544 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00606 2.90878 -0.00606 0.00004 -0.01544 0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00606 -0.00606 2.90878 -0.00004 0.00004 -0.01544 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01544 0.00004 -0.00004 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00004 -0.01544 0.00004 0.00000 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00004 0.00004 -0.01544 -0.00000 0.00000 0.00020 0.00000 0.00000 0.00000 0.00000 ...
0.01625 -0.00081 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.02741 0.00437 0.00617 0.00437 ...
-0.01625 0.00081 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00437 1.02741 0.00309 -0.00437 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00617 0.00309 1.03169 0.00309 ...
-0.01625 0.00081 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00437 -0.00437 0.00309 1.02741 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
2.51692 -0.11082 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01625 -0.01625 0.00000 -0.01625 ...
-0.11082 0.00575 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00081 0.00081 0.00000 0.00081 ...
0.00000 0.00000 2.90878 -0.00606 0.00606 -0.01544 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00606 2.90878 -0.00606 0.00004 -0.01544 0.00004 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00606 -0.00606 2.90878 -0.00004 0.00004 -0.01544 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01544 0.00004 -0.00004 0.00020 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00004 -0.01544 0.00004 0.00000 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00004 0.00004 -0.01544 -0.00000 0.00000 0.00020 0.00000 0.00000 0.00000 0.00000 ...
0.01625 -0.00081 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.02741 0.00437 0.00617 0.00437 ...
-0.01625 0.00081 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00437 1.02741 0.00309 -0.00437 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00617 0.00309 1.03169 0.00309 ...
-0.01625 0.00081 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00437 -0.00437 0.00309 1.02741 ...
... only 12 components have been written...
Atom # 4 - Spin component 1
2.59756 -0.75121 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
-0.75121 0.27822 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
-0.00000 0.00000 2.42828 -0.01130 0.01130 -1.41718 0.00689 -0.00689
0.00000 -0.00000 -0.01130 2.42828 -0.01130 0.00689 -1.41718 0.00689
-0.00000 0.00000 0.01130 -0.01130 2.42828 -0.00689 0.00689 -1.41718
0.00000 -0.00000 -1.41718 0.00689 -0.00689 0.83057 -0.00422 0.00422
-0.00000 0.00000 0.00689 -1.41718 0.00689 -0.00422 0.83057 -0.00422
0.00000 -0.00000 -0.00689 0.00689 -1.41718 0.00422 -0.00422 0.83057
Atom # 4 - Spin component 2
2.59756 -0.75121 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
-0.75121 0.27822 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
0.00000 -0.00000 2.42828 -0.01130 0.01130 -1.41718 0.00689 -0.00689
-0.00000 0.00000 -0.01130 2.42828 -0.01130 0.00689 -1.41718 0.00689
0.00000 -0.00000 0.01130 -0.01130 2.42828 -0.00689 0.00689 -1.41718
-0.00000 0.00000 -1.41718 0.00689 -0.00689 0.83057 -0.00422 0.00422
0.00000 -0.00000 0.00689 -1.41718 0.00689 -0.00422 0.83057 -0.00422
-0.00000 0.00000 -0.00689 0.00689 -1.41718 0.00422 -0.00422 0.83057
"Local exact-exchange" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
1.02741 0.00437 0.00617 0.00437 0.00000 0.05795 -0.00054 -0.00073 -0.00054 0.00000
0.00437 1.02741 0.00309 -0.00437 -0.00535 -0.00054 0.05795 -0.00036 0.00054 0.00063
0.00617 0.00309 1.03169 0.00309 0.00000 -0.00035 -0.00018 0.05508 -0.00018 0.00000
0.00437 -0.00437 0.00309 1.02741 0.00535 -0.00054 0.00054 -0.00036 0.05795 -0.00063
0.00000 -0.00535 0.00000 0.00535 1.03169 0.00000 0.00030 0.00000 -0.00030 0.05508
0.05795 -0.00054 -0.00035 -0.00054 0.00000 0.00439 -0.00008 -0.00012 -0.00008 0.00000
-0.00054 0.05795 -0.00018 0.00054 0.00030 -0.00008 0.00439 -0.00006 0.00008 0.00010
-0.00073 -0.00036 0.05508 -0.00036 0.00000 -0.00012 -0.00006 0.00648 -0.00006 0.00000
-0.00054 0.00054 -0.00018 0.05795 -0.00030 -0.00008 0.00008 -0.00006 0.00439 -0.00010
0.00000 0.00063 0.00000 -0.00063 0.05508 0.00000 0.00010 0.00000 -0.00010 0.00648
Atom # 1 - L=2 ONLY - Spin component 2
1.02741 0.00437 0.00617 0.00437 0.00000 0.05795 -0.00054 -0.00073 -0.00054 0.00000
0.00437 1.02741 0.00309 -0.00437 -0.00535 -0.00054 0.05795 -0.00036 0.00054 0.00063
0.00617 0.00309 1.03169 0.00309 0.00000 -0.00035 -0.00018 0.05508 -0.00018 0.00000
0.00437 -0.00437 0.00309 1.02741 0.00535 -0.00054 0.00054 -0.00036 0.05795 -0.00063
0.00000 -0.00535 0.00000 0.00535 1.03169 0.00000 0.00030 0.00000 -0.00030 0.05508
0.05795 -0.00054 -0.00035 -0.00054 0.00000 0.00439 -0.00008 -0.00012 -0.00008 0.00000
-0.00054 0.05795 -0.00018 0.00054 0.00030 -0.00008 0.00439 -0.00006 0.00008 0.00010
-0.00073 -0.00036 0.05508 -0.00036 0.00000 -0.00012 -0.00006 0.00648 -0.00006 0.00000
-0.00054 0.00054 -0.00018 0.05795 -0.00030 -0.00008 0.00008 -0.00006 0.00439 -0.00010
0.00000 0.00063 0.00000 -0.00063 0.05508 0.00000 0.00010 0.00000 -0.00010 0.00648
Atom # 2 - L=2 ONLY - Spin component 1
1.02741 0.00437 0.00617 0.00437 0.00000 0.05795 -0.00054 -0.00073 -0.00054 0.00000
0.00437 1.02741 0.00309 -0.00437 -0.00535 -0.00054 0.05795 -0.00036 0.00054 0.00063
0.00617 0.00309 1.03169 0.00309 0.00000 -0.00035 -0.00018 0.05508 -0.00018 0.00000
0.00437 -0.00437 0.00309 1.02741 0.00535 -0.00054 0.00054 -0.00036 0.05795 -0.00063
0.00000 -0.00535 0.00000 0.00535 1.03169 0.00000 0.00030 0.00000 -0.00030 0.05508
0.05795 -0.00054 -0.00035 -0.00054 0.00000 0.00439 -0.00008 -0.00012 -0.00008 0.00000
-0.00054 0.05795 -0.00018 0.00054 0.00030 -0.00008 0.00439 -0.00006 0.00008 0.00010
-0.00073 -0.00036 0.05508 -0.00036 0.00000 -0.00012 -0.00006 0.00648 -0.00006 0.00000
-0.00054 0.00054 -0.00018 0.05795 -0.00030 -0.00008 0.00008 -0.00006 0.00439 -0.00010
0.00000 0.00063 0.00000 -0.00063 0.05508 0.00000 0.00010 0.00000 -0.00010 0.00648
Atom # 2 - L=2 ONLY - Spin component 2
1.02741 0.00437 0.00617 0.00437 0.00000 0.05795 -0.00054 -0.00073 -0.00054 0.00000
0.00437 1.02741 0.00309 -0.00437 -0.00535 -0.00054 0.05795 -0.00036 0.00054 0.00063
0.00617 0.00309 1.03169 0.00309 0.00000 -0.00035 -0.00018 0.05508 -0.00018 0.00000
0.00437 -0.00437 0.00309 1.02741 0.00535 -0.00054 0.00054 -0.00036 0.05795 -0.00063
0.00000 -0.00535 0.00000 0.00535 1.03169 0.00000 0.00030 0.00000 -0.00030 0.05508
0.05795 -0.00054 -0.00035 -0.00054 0.00000 0.00439 -0.00008 -0.00012 -0.00008 0.00000
-0.00054 0.05795 -0.00018 0.00054 0.00030 -0.00008 0.00439 -0.00006 0.00008 0.00010
-0.00073 -0.00036 0.05508 -0.00036 0.00000 -0.00012 -0.00006 0.00648 -0.00006 0.00000
-0.00054 0.00054 -0.00018 0.05795 -0.00030 -0.00008 0.00008 -0.00006 0.00439 -0.00010
0.00000 0.00063 0.00000 -0.00063 0.05508 0.00000 0.00010 0.00000 -0.00010 0.00648
---------- Exact Exchange ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. l = 2
Occupation matrix for spin 1
0.62505 0.00638 0.00736 0.00638 0.00000
0.00638 0.62505 0.00368 -0.00638 -0.00637
0.00736 0.00368 0.69056 0.00368 0.00000
0.00638 -0.00638 0.00368 0.62505 0.00637
0.00000 -0.00637 0.00000 0.00637 0.69056
Occupation matrix for spin 2
0.62505 0.00638 0.00736 0.00638 0.00000
0.00638 0.62505 0.00368 -0.00638 -0.00637
0.00736 0.00368 0.69056 0.00368 0.00000
0.00638 -0.00638 0.00368 0.62505 0.00637
0.00000 -0.00637 0.00000 0.00637 0.69056
====== For Atom 2, occupations for correlated orbitals. l = 2
Occupation matrix for spin 1
0.62505 0.00638 0.00736 0.00638 0.00000
0.00638 0.62505 0.00368 -0.00638 -0.00637
0.00736 0.00368 0.69056 0.00368 0.00000
0.00638 -0.00638 0.00368 0.62505 0.00637
0.00000 -0.00637 0.00000 0.00637 0.69056
Occupation matrix for spin 2
0.62505 0.00638 0.00736 0.00638 0.00000
0.00638 0.62505 0.00368 -0.00638 -0.00637
0.00736 0.00368 0.69056 0.00368 0.00000
0.00638 -0.00638 0.00368 0.62505 0.00637
0.00000 -0.00637 0.00000 0.00637 0.69056
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 76.220E-13; max= 28.076E-10
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
-0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.250000000000
0.500000000000 0.500000000000 0.750000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.09554174601640 2.09554174601640 -0.00000000000000
3 2.09554174601640 2.09554174601640 2.09554174601640
4 4.19108349203280 4.19108349203280 2.09554174601640
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.920000000000 7.920000000000 7.920000000000 bohr
= 4.191083492033 4.191083492033 4.191083492033 angstroms
prteigrs : about to open file t18o_EIG
Fermi (or HOMO) energy (hartree) = 0.69803 Average Vxc (hartree)= -0.50587
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 30, wtk= 0.03125, kpt= 0.1250 0.1250 0.1250 (reduced coord)
-0.62856 -0.57708 -0.08540 -0.06134 -0.04421 0.05816 0.06368 0.10469
0.12878 0.13930 0.21131 0.29645 0.32281 0.37442 0.39962 0.40030
0.49622 0.58424 0.69276 0.76020 0.87631 0.89456 0.90427 0.92570
0.92580 0.95067 1.02634 1.04487 1.05053 1.10364
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.30864489872339E+01
hartree : 9.76685710129448E+00
xc : -1.65899625884123E+01
Ewald energy : -9.52410591238850E+01
psp_core : 3.70648142959666E+00
local_psp : -5.39544389375535E+01
spherical_terms : 2.30476261691416E+01
total_energy : -9.61780469625842E+01
total_energy_eV : -2.61713775480399E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.16479152698433E+00
Ewald energy : -9.52410591238850E+01
psp_core : 3.70648142959666E+00
xc_dc : -5.07508860027944E+00
spherical_terms : -4.73317205743244E+00
total_energy_dc : -9.61780468250159E+01
total_energy_dc_eV : -2.61713775106056E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.71785800E-01 sigma(3 2)= 8.70084642E-04
sigma(2 2)= 1.71785800E-01 sigma(3 1)= 8.70084642E-04
sigma(3 3)= 1.71785800E-01 sigma(2 1)= -8.70084642E-04
-Cartesian components of stress tensor (GPa) [Pressure= -5.0541E+03 GPa]
- sigma(1 1)= 5.05411188E+03 sigma(3 2)= 2.55987697E+01
- sigma(2 2)= 5.05411188E+03 sigma(3 1)= 2.55987697E+01
- sigma(3 3)= 5.05411188E+03 sigma(2 1)= -2.55987697E+01
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.9200000000E+00 7.9200000000E+00 7.9200000000E+00 Bohr
amu 5.86900000E+01 1.59994000E+01
chksymbreak 0
ecut 4.00000000E+00 Hartree
etotal -9.6178046825E+01
fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
ixc 11
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 1.25000000E-01 3.75000000E-01
-3.75000000E-01 1.25000000E-01 3.75000000E-01
-1.25000000E-01 1.25000000E-01 3.75000000E-01
3.75000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 3.75000000E-01 3.75000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
-3.75000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 2.24011428E+01
lexexch 2 -1
P mkmem 20
natom 4
nband 30
ngfft 12 12 24
ngfftdg 16 16 32
nkpt 20
nspden 2
nstep 70
nsym 24
ntypat 2
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 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
pawecutdg 1.00000000E+01 Hartree
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 166
spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten 1.7178580016E-01 1.7178580016E-01 1.7178580016E-01
8.7008464237E-04 8.7008464237E-04 -8.7008464237E-04
symafm 1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1
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
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 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1
0 1 0 -1 1 0 0 2 -1 0 1 0 -1 1 0 0 2 -1
1 -1 0 0 -1 0 0 -2 1 1 -1 0 0 -1 0 0 -2 1
-1 1 0 0 1 0 0 2 -1 -1 1 0 0 1 0 0 2 -1
-1 1 0 -1 0 0 -2 0 1 -1 1 0 -1 0 0 -2 0 1
1 -1 0 1 0 0 2 0 -1 1 -1 0 1 0 0 2 0 -1
-1 0 0 -1 1 0 -2 0 1 -1 0 0 -1 1 0 -2 0 1
1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1
tnons 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
toldfe 1.00000000E-08 Hartree
typat 1 1 2 2
useexexch 1
useylm 1
wtk 0.03125 0.06250 0.06250 0.06250 0.03125 0.06250
0.06250 0.03125 0.06250 0.03125 0.03125 0.06250
0.06250 0.06250 0.03125 0.06250 0.06250 0.03125
0.06250 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0955417460E+00 2.0955417460E+00 -2.0880793867E-33
2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
4.1910834920E+00 4.1910834920E+00 2.0955417460E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.9600000000E+00 3.9600000000E+00 -3.9458981845E-33
3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
7.9200000000E+00 7.9200000000E+00 3.9600000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-2.7710718120E-17 2.7710718120E-17 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
znucl 28.00000 8.00000
================================================================================
- 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] 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
-
- [3] 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
-
- [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
-
- And optionally:
-
- [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
-
- Proc. 0 individual time (sec): cpu= 6.3 wall= 6.3
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 6.3 wall= 6.3
Reference in New Issue View Git Blame Copy Permalink