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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h02 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/paral_t62_MPI1/t62.abi
- output file -> t62_MPI1.abo
- root for input files -> t62_MPI1i
- root for output files -> t62_MPI1o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 13
lnmax = 5 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 1
mpw = 269 nfft = 13824 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 9.446 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.051 Mbytes ; DEN or POT disk file : 0.213 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 13
lnmax = 5 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 1
mpw = 269 nfft = 13824 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 9.446 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.051 Mbytes ; DEN or POT disk file : 0.213 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 2.80855000E+01
ecut 1.20000000E+01 Hartree
- fftalg 512
getden1 0
getden2 -1
getwfk1 0
getwfk2 -1
istwfk 2
ixc 7
jdtset 1 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 7.30752299E+00
P mkmem 1
natom 2
nband 6
ndtset 2
ngfft 24 24 24
ngfftdg 24 24 24
nkpt 1
nspden 2
nsppol 2
nsym 48
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
pawecutdg 1.20000000E+01 Hartree
rprim 6.3285005521E+00 0.0000000000E+00 3.6537614973E+00
2.1095001840E+00 5.9665675402E+00 3.6537614973E+00
0.0000000000E+00 0.0000000000E+00 7.3075229946E+00
spgroup 227
spinmagntarget 0.00000000E+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
tolvrs1 1.00000000E-12
tolvrs2 1.00000000E-08
typat 1 1
useylm 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1162994189E+00 7.8934288895E-01 1.9334873100E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.1095001840E+00 1.4916418850E+00 3.6537614973E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
in which the target spin-polarization is zero. ... spinmagntarget= 0.00
Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
In the former case, it is advantageous to use nsppol=1 and nspden=1,
while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
chkinp: Checking input parameters for consistency, jdtset= 2.
This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
in which the target spin-polarization is zero. ... spinmagntarget= 0.00
Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
In the former case, it is advantageous to use nsppol=1 and nspden=1,
while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 6, nsppol: 2, nspinor: 1, nspden: 2, mpw: 269, }
cutoff_energies: {ecut: 12.0, pawecutdg: 12.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.3285006 0.0000000 3.6537615 G(1)= 0.1580153 -0.0558668 0.0000000
R(2)= 2.1095002 5.9665675 3.6537615 G(2)= 0.0000000 0.1676005 0.0000000
R(3)= 0.0000000 0.0000000 7.3075230 G(3)= -0.0790077 -0.0558668 0.1368453
Unit cell volume ucvol= 2.7592787E+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= 24 24 24
ecut(hartree)= 12.000 => boxcut(ratio)= 2.10613
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 12.000 => boxcut(ratio)= 2.10613
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-LDA.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Si-LDA.paw
- Paw atomic data for element Si - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.1.1
- 14.00000 4.00000 20070412 znucl, zion, pspdat
7 7 2 0 1398 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
Spheres core radius: rc_sph= 2.00437498
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1398 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1393 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1508 , AA= 0.43309E-03 BB= 0.60633E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1658 , AA= 0.43309E-03 BB= 0.60633E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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
5.68697669E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 537.000 537.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -7.4785387079291 -7.479E+00 4.355E-03 6.272E+00
ETOT 2 -7.4213785920445 5.716E-02 3.755E-05 9.987E-01
ETOT 3 -7.4055738343803 1.580E-02 3.443E-06 2.420E-02
ETOT 4 -7.4057056293950 -1.318E-04 2.252E-07 9.085E-04
ETOT 5 -7.4057043988028 1.231E-06 1.687E-08 6.578E-05
ETOT 6 -7.4057068728603 -2.474E-06 3.651E-09 2.682E-07
ETOT 7 -7.4057068810592 -8.199E-09 4.564E-10 2.930E-09
ETOT 8 -7.4057068812624 -2.031E-10 7.816E-12 4.020E-10
ETOT 9 -7.4057068812749 -1.252E-11 8.769E-13 1.845E-11
ETOT 10 -7.4057068812747 2.123E-13 2.237E-14 1.101E-12
ETOT 11 -7.4057068812747 -4.619E-14 4.319E-15 8.749E-15
At SCF step 11 nres2 = 8.75E-15 < tolvrs= 1.00E-12 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.23069607E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.23069607E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.23069607E-03 sigma(2 1)= -2.70241757E-15
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.3285006, 0.0000000, 3.6537615, ]
- [ 2.1095002, 5.9665675, 3.6537615, ]
- [ 0.0000000, 0.0000000, 7.3075230, ]
lattice_lengths: [ 7.30752, 7.30752, 7.30752, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7592787E+02
convergence: {deltae: -4.619E-14, res2: 8.749E-15, residm: 4.319E-15, diffor: null, }
etotal : -7.40570688E+00
entropy : 0.00000000E+00
fermie : 2.25482204E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.23069607E-03, -2.70241757E-15, 0.00000000E+00, ]
- [ -2.70241757E-15, -1.23069607E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.23069607E-03, ]
pressure_GPa: 3.6208E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -1.06733364E-30, -1.69233307E-29, -6.16225362E-31, ]
- [ 1.06733364E-30, 1.69233307E-29, 6.16225362E-31, ]
force_length_stats: {min: 1.69681483E-29, max: 1.69681483E-29, mean: 1.69681483E-29, }
...
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 2.00437 0.951271 0.951271 1.902541 -0.000000
2 2.00437 0.951271 0.951271 1.902541 -0.000000
---------------------------------------------------------------------
Sum: 1.902541 1.902541 3.805082 -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 = -0.090473405876992
Compensation charge over fft grid = -0.090474015902873
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.46473 -1.44391 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-1.44391 3.47076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 0.00000 0.00000 0.00000 0.00000 0.00039 0.00000 ...
0.00000 0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 0.00000 0.00000 0.00045 0.00000 0.00064 ...
0.00000 0.00000 0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 0.00045 0.00000 0.00055 0.00000 ...
0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 0.00000 0.00000 0.00000 0.00000 -0.00122 0.00000 ...
0.00000 0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 0.00000 0.00000 -0.00141 0.00000 -0.00200 ...
0.00000 0.00000 0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 -0.00141 0.00000 -0.00173 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00045 0.00000 0.00000 -0.00141 -0.00984 0.00000 0.00007 0.00000 ...
0.00000 0.00000 0.00000 0.00045 0.00000 0.00000 -0.00141 0.00000 0.00000 -0.00984 0.00000 0.00009 ...
0.00000 0.00000 0.00039 0.00000 0.00055 -0.00122 0.00000 -0.00173 0.00007 0.00000 -0.00977 0.00000 ...
0.00000 0.00000 0.00000 0.00064 0.00000 0.00000 -0.00200 0.00000 0.00000 0.00009 0.00000 -0.00978 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.46473 -1.44391 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-1.44391 3.47076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 0.00000 0.00000 0.00000 0.00000 0.00039 0.00000 ...
0.00000 0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 0.00000 0.00000 0.00045 0.00000 0.00064 ...
0.00000 0.00000 0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 0.00045 0.00000 0.00055 0.00000 ...
0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 0.00000 0.00000 0.00000 0.00000 -0.00122 0.00000 ...
0.00000 0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 0.00000 0.00000 -0.00141 0.00000 -0.00200 ...
0.00000 0.00000 0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 -0.00141 0.00000 -0.00173 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00045 0.00000 0.00000 -0.00141 -0.00984 0.00000 0.00007 0.00000 ...
0.00000 0.00000 0.00000 0.00045 0.00000 0.00000 -0.00141 0.00000 0.00000 -0.00984 0.00000 0.00009 ...
0.00000 0.00000 0.00039 0.00000 0.00055 -0.00122 0.00000 -0.00173 0.00007 0.00000 -0.00977 0.00000 ...
0.00000 0.00000 0.00000 0.00064 0.00000 0.00000 -0.00200 0.00000 0.00000 0.00009 0.00000 -0.00978 ...
... only 12 components have been written...
Atom # 2 - Spin component 1
0.46473 -1.44391 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-1.44391 3.47076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 0.00000 0.00000 0.00000 0.00000 -0.00039 0.00000 ...
0.00000 0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 0.00000 0.00000 -0.00045 0.00000 -0.00064 ...
0.00000 0.00000 0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 -0.00045 0.00000 -0.00055 0.00000 ...
0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 0.00000 0.00000 0.00000 0.00000 0.00122 0.00000 ...
0.00000 0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 0.00000 0.00000 0.00141 0.00000 0.00200 ...
0.00000 0.00000 0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 0.00141 0.00000 0.00173 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00045 0.00000 0.00000 0.00141 -0.00984 0.00000 0.00007 0.00000 ...
0.00000 0.00000 0.00000 -0.00045 0.00000 0.00000 0.00141 0.00000 0.00000 -0.00984 0.00000 0.00009 ...
0.00000 0.00000 -0.00039 0.00000 -0.00055 0.00122 0.00000 0.00173 0.00007 0.00000 -0.00977 0.00000 ...
0.00000 0.00000 0.00000 -0.00064 0.00000 0.00000 0.00200 0.00000 0.00000 0.00009 0.00000 -0.00978 ...
... only 12 components have been written...
Atom # 2 - Spin component 2
0.46473 -1.44391 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-1.44391 3.47076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 0.00000 0.00000 0.00000 0.00000 -0.00039 0.00000 ...
0.00000 0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 0.00000 0.00000 -0.00045 0.00000 -0.00064 ...
0.00000 0.00000 0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 -0.00045 0.00000 -0.00055 0.00000 ...
0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 0.00000 0.00000 0.00000 0.00000 0.00122 0.00000 ...
0.00000 0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 0.00000 0.00000 0.00141 0.00000 0.00200 ...
0.00000 0.00000 0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 0.00141 0.00000 0.00173 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00045 0.00000 0.00000 0.00141 -0.00984 0.00000 0.00007 0.00000 ...
0.00000 0.00000 0.00000 -0.00045 0.00000 0.00000 0.00141 0.00000 0.00000 -0.00984 0.00000 0.00009 ...
0.00000 0.00000 -0.00039 0.00000 -0.00055 0.00122 0.00000 0.00173 0.00007 0.00000 -0.00977 0.00000 ...
0.00000 0.00000 0.00000 -0.00064 0.00000 0.00000 0.00200 0.00000 0.00000 0.00009 0.00000 -0.00978 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.39816 0.00884 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00884 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 0.00000 0.00000 0.00000 0.00000 0.10192 0.00000 ...
0.00000 0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 0.00000 0.00000 0.11769 0.00000 0.16644 ...
0.00000 0.00000 0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 0.11769 0.00000 0.14414 0.00000 ...
0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00066 0.00000 ...
0.00000 0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 0.00000 0.00000 0.00077 0.00000 0.00108 ...
0.00000 0.00000 0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 0.00077 0.00000 0.00094 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.11769 0.00000 0.00000 0.00077 0.01836 0.00000 0.02249 0.00000 ...
0.00000 0.00000 0.00000 0.11769 0.00000 0.00000 0.00077 0.00000 0.00000 0.01836 0.00000 0.02597 ...
0.00000 0.00000 0.10192 0.00000 0.14414 0.00066 0.00000 0.00094 0.02249 0.00000 0.04131 0.00000 ...
0.00000 0.00000 0.00000 0.16644 0.00000 0.00000 0.00108 0.00000 0.00000 0.02597 0.00000 0.03672 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.39816 0.00884 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00884 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 0.00000 0.00000 0.00000 0.00000 0.10192 0.00000 ...
0.00000 0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 0.00000 0.00000 0.11769 0.00000 0.16644 ...
0.00000 0.00000 0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 0.11769 0.00000 0.14414 0.00000 ...
0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00066 0.00000 ...
0.00000 0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 0.00000 0.00000 0.00077 0.00000 0.00108 ...
0.00000 0.00000 0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 0.00077 0.00000 0.00094 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.11769 0.00000 0.00000 0.00077 0.01836 0.00000 0.02249 0.00000 ...
0.00000 0.00000 0.00000 0.11769 0.00000 0.00000 0.00077 0.00000 0.00000 0.01836 0.00000 0.02597 ...
0.00000 0.00000 0.10192 0.00000 0.14414 0.00066 0.00000 0.00094 0.02249 0.00000 0.04131 0.00000 ...
0.00000 0.00000 0.00000 0.16644 0.00000 0.00000 0.00108 0.00000 0.00000 0.02597 0.00000 0.03672 ...
... only 12 components have been written...
Atom # 2 - Spin component 1
0.39816 0.00884 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00884 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 0.00000 0.00000 0.00000 0.00000 -0.10192 0.00000 ...
0.00000 0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 0.00000 0.00000 -0.11769 0.00000 -0.16644 ...
0.00000 0.00000 0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 -0.11769 0.00000 -0.14414 0.00000 ...
0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000 ...
0.00000 0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00077 0.00000 -0.00108 ...
0.00000 0.00000 0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 -0.00077 0.00000 -0.00094 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.11769 0.00000 0.00000 -0.00077 0.01836 0.00000 0.02249 0.00000 ...
0.00000 0.00000 0.00000 -0.11769 0.00000 0.00000 -0.00077 0.00000 0.00000 0.01836 0.00000 0.02597 ...
0.00000 0.00000 -0.10192 0.00000 -0.14414 -0.00066 0.00000 -0.00094 0.02249 0.00000 0.04131 0.00000 ...
0.00000 0.00000 0.00000 -0.16644 0.00000 0.00000 -0.00108 0.00000 0.00000 0.02597 0.00000 0.03672 ...
... only 12 components have been written...
Atom # 2 - Spin component 2
0.39816 0.00884 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00884 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 0.00000 0.00000 0.00000 0.00000 -0.10192 0.00000 ...
0.00000 0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 0.00000 0.00000 -0.11769 0.00000 -0.16644 ...
0.00000 0.00000 0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 -0.11769 0.00000 -0.14414 0.00000 ...
0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000 ...
0.00000 0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00077 0.00000 -0.00108 ...
0.00000 0.00000 0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 -0.00077 0.00000 -0.00094 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.11769 0.00000 0.00000 -0.00077 0.01836 0.00000 0.02249 0.00000 ...
0.00000 0.00000 0.00000 -0.11769 0.00000 0.00000 -0.00077 0.00000 0.00000 0.01836 0.00000 0.02597 ...
0.00000 0.00000 -0.10192 0.00000 -0.14414 -0.00066 0.00000 -0.00094 0.02249 0.00000 0.04131 0.00000 ...
0.00000 0.00000 0.00000 -0.16644 0.00000 0.00000 -0.00108 0.00000 0.00000 0.02597 0.00000 0.03672 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 98.052E-17; max= 43.189E-16
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.3362E-28; max dE/dt= 1.6274E-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 1.11629941890244 0.78934288894668 1.93348730999483
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 9.7965650E-30 1.6923331E-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= 5.0375959E-28 8.7023258E-28 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t62_MPI1o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.22548 Average Vxc (hartree)= -0.32419
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.21813 0.22548 0.22548 0.22548 0.30164 0.30164
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.21813 0.22548 0.22548 0.22548 0.30164 0.30164
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.00090245921130E+00
hartree : 8.36379567731759E-01
xc : -2.58725084748328E+00
Ewald energy : -8.33998919456550E+00
psp_core : 2.06103740855524E-01
local_psp : -2.92433396450059E+00
spherical_terms : 1.40248129248366E+00
total_energy : -7.40570694626712E+00
total_energy_eV : -2.01519534469543E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 9.16634335853826E-01
Ewald energy : -8.33998919456550E+00
psp_core : 2.06103740855524E-01
xc_dc : -1.33806725450000E-01
spherical_terms : -5.46490379685760E-02
total_energy_dc : -7.40570688127473E+00
total_energy_dc_eV : -2.01519532701010E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.23069607E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.23069607E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.23069607E-03 sigma(2 1)= -2.70241757E-15
-Cartesian components of stress tensor (GPa) [Pressure= 3.6208E+01 GPa]
- sigma(1 1)= -3.62083223E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.62083223E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.62083223E+01 sigma(2 1)= -7.95078566E-11
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 1, mband: 6, nsppol: 2, nspinor: 1, nspden: 2, mpw: 269, }
cutoff_energies: {ecut: 12.0, pawecutdg: 12.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.3285006 0.0000000 3.6537615 G(1)= 0.1580153 -0.0558668 0.0000000
R(2)= 2.1095002 5.9665675 3.6537615 G(2)= 0.0000000 0.1676005 0.0000000
R(3)= 0.0000000 0.0000000 7.3075230 G(3)= -0.0790077 -0.0558668 0.1368453
Unit cell volume ucvol= 2.7592787E+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= 24 24 24
ecut(hartree)= 12.000 => boxcut(ratio)= 2.10613
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 12.000 => boxcut(ratio)= 2.10613
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t62_MPI1o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 537.000 537.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -7.4057068812747 -7.406E+00 3.633E-17 9.082E-16
At SCF step 1 nres2 = 9.08E-16 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.23069604E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.23069604E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.23069604E-03 sigma(2 1)= -2.70249596E-15
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.3285006, 0.0000000, 3.6537615, ]
- [ 2.1095002, 5.9665675, 3.6537615, ]
- [ 0.0000000, 0.0000000, 7.3075230, ]
lattice_lengths: [ 7.30752, 7.30752, 7.30752, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7592787E+02
convergence: {deltae: -7.406E+00, res2: 9.082E-16, residm: 3.633E-17, diffor: null, }
etotal : -7.40570688E+00
entropy : 0.00000000E+00
fermie : 2.25482203E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.23069604E-03, -2.70249596E-15, 0.00000000E+00, ]
- [ -2.70249596E-15, -1.23069604E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.23069604E-03, ]
pressure_GPa: 3.6208E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -1.73582517E-29, 1.12822492E-29, 8.40204445E-30, ]
- [ 1.73582517E-29, -1.12822492E-29, -8.40204445E-30, ]
force_length_stats: {min: 2.23426140E-29, max: 2.23426140E-29, mean: 2.23426140E-29, }
...
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 2.00437 0.951271 0.951271 1.902541 -0.000000
2 2.00437 0.951271 0.951271 1.902541 -0.000000
---------------------------------------------------------------------
Sum: 1.902541 1.902541 3.805083 -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 = -0.090473475371643
Compensation charge over fft grid = -0.090473993888943
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.46473 -1.44391 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-1.44391 3.47076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 0.00000 0.00000 0.00000 0.00000 0.00039 0.00000 ...
0.00000 0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 0.00000 0.00000 0.00045 0.00000 0.00064 ...
0.00000 0.00000 0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 0.00045 0.00000 0.00055 0.00000 ...
0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 0.00000 0.00000 0.00000 0.00000 -0.00122 0.00000 ...
0.00000 0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 0.00000 0.00000 -0.00141 0.00000 -0.00200 ...
0.00000 0.00000 0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 -0.00141 0.00000 -0.00173 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00045 0.00000 0.00000 -0.00141 -0.00984 0.00000 0.00007 0.00000 ...
0.00000 0.00000 0.00000 0.00045 0.00000 0.00000 -0.00141 0.00000 0.00000 -0.00984 0.00000 0.00009 ...
0.00000 0.00000 0.00039 0.00000 0.00055 -0.00122 0.00000 -0.00173 0.00007 0.00000 -0.00977 0.00000 ...
0.00000 0.00000 0.00000 0.00064 0.00000 0.00000 -0.00200 0.00000 0.00000 0.00009 0.00000 -0.00978 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.46473 -1.44391 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-1.44391 3.47076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 0.00000 0.00000 0.00000 0.00000 0.00039 0.00000 ...
0.00000 0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 0.00000 0.00000 0.00045 0.00000 0.00064 ...
0.00000 0.00000 0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 0.00045 0.00000 0.00055 0.00000 ...
0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 0.00000 0.00000 0.00000 0.00000 -0.00122 0.00000 ...
0.00000 0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 0.00000 0.00000 -0.00141 0.00000 -0.00200 ...
0.00000 0.00000 0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 -0.00141 0.00000 -0.00173 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00045 0.00000 0.00000 -0.00141 -0.00984 0.00000 0.00007 0.00000 ...
0.00000 0.00000 0.00000 0.00045 0.00000 0.00000 -0.00141 0.00000 0.00000 -0.00984 0.00000 0.00009 ...
0.00000 0.00000 0.00039 0.00000 0.00055 -0.00122 0.00000 -0.00173 0.00007 0.00000 -0.00977 0.00000 ...
0.00000 0.00000 0.00000 0.00064 0.00000 0.00000 -0.00200 0.00000 0.00000 0.00009 0.00000 -0.00978 ...
... only 12 components have been written...
Atom # 2 - Spin component 1
0.46473 -1.44391 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-1.44391 3.47076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 0.00000 0.00000 0.00000 0.00000 -0.00039 0.00000 ...
0.00000 0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 0.00000 0.00000 -0.00045 0.00000 -0.00064 ...
0.00000 0.00000 0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 -0.00045 0.00000 -0.00055 0.00000 ...
0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 0.00000 0.00000 0.00000 0.00000 0.00122 0.00000 ...
0.00000 0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 0.00000 0.00000 0.00141 0.00000 0.00200 ...
0.00000 0.00000 0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 0.00141 0.00000 0.00173 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00045 0.00000 0.00000 0.00141 -0.00984 0.00000 0.00007 0.00000 ...
0.00000 0.00000 0.00000 -0.00045 0.00000 0.00000 0.00141 0.00000 0.00000 -0.00984 0.00000 0.00009 ...
0.00000 0.00000 -0.00039 0.00000 -0.00055 0.00122 0.00000 0.00173 0.00007 0.00000 -0.00977 0.00000 ...
0.00000 0.00000 0.00000 -0.00064 0.00000 0.00000 0.00200 0.00000 0.00000 0.00009 0.00000 -0.00978 ...
... only 12 components have been written...
Atom # 2 - Spin component 2
0.46473 -1.44391 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-1.44391 3.47076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 0.00000 0.00000 0.00000 0.00000 -0.00039 0.00000 ...
0.00000 0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 0.00000 0.00000 -0.00045 0.00000 -0.00064 ...
0.00000 0.00000 0.00000 0.00000 0.11666 0.00000 0.00000 -0.36569 -0.00045 0.00000 -0.00055 0.00000 ...
0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 0.00000 0.00000 0.00000 0.00000 0.00122 0.00000 ...
0.00000 0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 0.00000 0.00000 0.00141 0.00000 0.00200 ...
0.00000 0.00000 0.00000 0.00000 -0.36569 0.00000 0.00000 1.18923 0.00141 0.00000 0.00173 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00045 0.00000 0.00000 0.00141 -0.00984 0.00000 0.00007 0.00000 ...
0.00000 0.00000 0.00000 -0.00045 0.00000 0.00000 0.00141 0.00000 0.00000 -0.00984 0.00000 0.00009 ...
0.00000 0.00000 -0.00039 0.00000 -0.00055 0.00122 0.00000 0.00173 0.00007 0.00000 -0.00977 0.00000 ...
0.00000 0.00000 0.00000 -0.00064 0.00000 0.00000 0.00200 0.00000 0.00000 0.00009 0.00000 -0.00978 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.39816 0.00884 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00884 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 0.00000 0.00000 0.00000 0.00000 0.10192 0.00000 ...
0.00000 0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 0.00000 0.00000 0.11769 0.00000 0.16644 ...
0.00000 0.00000 0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 0.11769 0.00000 0.14414 0.00000 ...
0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00066 0.00000 ...
0.00000 0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 0.00000 0.00000 0.00077 0.00000 0.00108 ...
0.00000 0.00000 0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 0.00077 0.00000 0.00094 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.11769 0.00000 0.00000 0.00077 0.01836 0.00000 0.02249 0.00000 ...
0.00000 0.00000 0.00000 0.11769 0.00000 0.00000 0.00077 0.00000 0.00000 0.01836 0.00000 0.02597 ...
0.00000 0.00000 0.10192 0.00000 0.14414 0.00066 0.00000 0.00094 0.02249 0.00000 0.04131 0.00000 ...
0.00000 0.00000 0.00000 0.16644 0.00000 0.00000 0.00108 0.00000 0.00000 0.02597 0.00000 0.03672 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.39816 0.00884 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00884 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 0.00000 0.00000 0.00000 0.00000 0.10192 0.00000 ...
0.00000 0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 0.00000 0.00000 0.11769 0.00000 0.16644 ...
0.00000 0.00000 0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 0.11769 0.00000 0.14414 0.00000 ...
0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00066 0.00000 ...
0.00000 0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 0.00000 0.00000 0.00077 0.00000 0.00108 ...
0.00000 0.00000 0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 0.00077 0.00000 0.00094 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.11769 0.00000 0.00000 0.00077 0.01836 0.00000 0.02249 0.00000 ...
0.00000 0.00000 0.00000 0.11769 0.00000 0.00000 0.00077 0.00000 0.00000 0.01836 0.00000 0.02597 ...
0.00000 0.00000 0.10192 0.00000 0.14414 0.00066 0.00000 0.00094 0.02249 0.00000 0.04131 0.00000 ...
0.00000 0.00000 0.00000 0.16644 0.00000 0.00000 0.00108 0.00000 0.00000 0.02597 0.00000 0.03672 ...
... only 12 components have been written...
Atom # 2 - Spin component 1
0.39816 0.00884 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00884 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 0.00000 0.00000 0.00000 0.00000 -0.10192 0.00000 ...
0.00000 0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 0.00000 0.00000 -0.11769 0.00000 -0.16644 ...
0.00000 0.00000 0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 -0.11769 0.00000 -0.14414 0.00000 ...
0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000 ...
0.00000 0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00077 0.00000 -0.00108 ...
0.00000 0.00000 0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 -0.00077 0.00000 -0.00094 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.11769 0.00000 0.00000 -0.00077 0.01836 0.00000 0.02249 0.00000 ...
0.00000 0.00000 0.00000 -0.11769 0.00000 0.00000 -0.00077 0.00000 0.00000 0.01836 0.00000 0.02597 ...
0.00000 0.00000 -0.10192 0.00000 -0.14414 -0.00066 0.00000 -0.00094 0.02249 0.00000 0.04131 0.00000 ...
0.00000 0.00000 0.00000 -0.16644 0.00000 0.00000 -0.00108 0.00000 0.00000 0.02597 0.00000 0.03672 ...
... only 12 components have been written...
Atom # 2 - Spin component 2
0.39816 0.00884 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00884 0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 0.00000 0.00000 0.00000 0.00000 -0.10192 0.00000 ...
0.00000 0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 0.00000 0.00000 -0.11769 0.00000 -0.16644 ...
0.00000 0.00000 0.00000 0.00000 0.75435 0.00000 0.00000 0.00491 -0.11769 0.00000 -0.14414 0.00000 ...
0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00066 0.00000 ...
0.00000 0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00077 0.00000 -0.00108 ...
0.00000 0.00000 0.00000 0.00000 0.00491 0.00000 0.00000 0.00003 -0.00077 0.00000 -0.00094 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.11769 0.00000 0.00000 -0.00077 0.01836 0.00000 0.02249 0.00000 ...
0.00000 0.00000 0.00000 -0.11769 0.00000 0.00000 -0.00077 0.00000 0.00000 0.01836 0.00000 0.02597 ...
0.00000 0.00000 -0.10192 0.00000 -0.14414 -0.00066 0.00000 -0.00094 0.02249 0.00000 0.04131 0.00000 ...
0.00000 0.00000 0.00000 -0.16644 0.00000 0.00000 -0.00108 0.00000 0.00000 0.02597 0.00000 0.03672 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 70.349E-19; max= 36.333E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 6.8014E-29; max dE/dt= 7.9152E-29; dE/dt below (all hartree)
1 0.000000000000 -0.000000000000 -0.000000000000
2 -0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.11629941890244 0.78934288894668 1.93348730999483
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.2899514E-29 1.7358252E-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= 6.6331964E-28 8.9259712E-28 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t62_MPI1o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.22548 Average Vxc (hartree)= -0.32419
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.21813 0.22548 0.22548 0.22548 0.30164 0.30164
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.21813 0.22548 0.22548 0.22548 0.30164 0.30164
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 4.00090246608700E+00
hartree : 8.36379566007135E-01
xc : -2.58725084460014E+00
Ewald energy : -8.33998919456550E+00
psp_core : 2.06103740855524E-01
local_psp : -2.92433400243887E+00
spherical_terms : 1.40248139425584E+00
total_energy : -7.40570687439901E+00
total_energy_eV : -2.01519532513912E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 9.16634330970134E-01
Ewald energy : -8.33998919456550E+00
psp_core : 2.06103740855524E-01
xc_dc : -1.33806725069368E-01
spherical_terms : -5.46490334654886E-02
total_energy_dc : -7.40570688127470E+00
total_energy_dc_eV : -2.01519532701009E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.23069604E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.23069604E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.23069604E-03 sigma(2 1)= -2.70249596E-15
-Cartesian components of stress tensor (GPa) [Pressure= 3.6208E+01 GPa]
- sigma(1 1)= -3.62083216E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.62083216E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.62083216E+01 sigma(2 1)= -7.95101628E-11
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 2.80855000E+01
ecut 1.20000000E+01 Hartree
etotal1 -7.4057068813E+00
etotal2 -7.4057068813E+00
fcart1 -1.0673336354E-30 -1.6923330740E-29 -6.1622536172E-31
1.0673336354E-30 1.6923330740E-29 6.1622536172E-31
fcart2 -1.7358251745E-29 1.1282249186E-29 8.4020444535E-30
1.7358251745E-29 -1.1282249186E-29 -8.4020444535E-30
- fftalg 512
getden1 0
getden2 -1
getwfk1 0
getwfk2 -1
istwfk 2
ixc 7
jdtset 1 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 7.30752299E+00
P mkmem 1
natom 2
nband 6
ndtset 2
ngfft 24 24 24
ngfftdg 24 24 24
nkpt 1
nspden 2
nsppol 2
nsym 48
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
pawecutdg 1.20000000E+01 Hartree
rprim 6.3285005521E+00 0.0000000000E+00 3.6537614973E+00
2.1095001840E+00 5.9665675402E+00 3.6537614973E+00
0.0000000000E+00 0.0000000000E+00 7.3075229946E+00
spgroup 227
spinmagntarget 0.00000000E+00
strten1 -1.2306960667E-03 -1.2306960667E-03 -1.2306960667E-03
0.0000000000E+00 0.0000000000E+00 -2.7024175719E-15
strten2 -1.2306960437E-03 -1.2306960437E-03 -1.2306960437E-03
0.0000000000E+00 0.0000000000E+00 -2.7024959592E-15
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
tolvrs1 1.00000000E-12
tolvrs2 1.00000000E-08
typat 1 1
useylm 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.1162994189E+00 7.8934288895E-01 1.9334873100E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.1095001840E+00 1.4916418850E+00 3.6537614973E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
- 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= 1.2 wall= 1.3
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.2 wall= 1.3
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