scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/paral/Refs/t27_MPI4.abo

1645 lines
86 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 19h30 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI4/paral_t27_MPI4/t27.abi
- output file -> t27_MPI4.abo
- root for input files -> t27_MPI4i
- root for output files -> t27_MPI4o
DATASET 1 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 3 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 315 nfft = 5832 nkpt = 3
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 46656
================================================================================
P This job should need less than 14.199 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.175 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
DATASET 2 : space group R-3 m (#166); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 3 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 315 nfft = 5832 nkpt = 3
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 46656
================================================================================
P This job should need less than 14.199 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.175 Mbytes ; DEN or POT disk file : 0.358 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 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
amu 1.20110000E+01
chksymtnons 0
diemac 1.20000000E+01
dilatmx 1.10000000E+00
ecut 1.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
enunit 2
- fftalg 512
ionmov 3
jdtset 1 2
kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kptopt 0
P mkmem 1
natom 2
nband 12
ndtset 2
ngfft 18 18 18
ngfftdg 36 36 36
nkpt 3
nstep1 7
nstep2 6
nsym 12
ntime 3
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
optcell 1
optforces 1
pawecutdg 5.00000000E+01 Hartree
pawmixdg 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 166
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 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
tnons 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
toldff 1.00000000E-07
tolmxf 1.00000000E-05
tsmear 1.00000000E-03 Hartree
typat 1 1
useylm 1
wtk 0.33333 0.33333 0.33333
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.1493290123E-01 8.1493290123E-01 8.1493290123E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5400000000E+00 1.5400000000E+00 1.5400000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
znucl 6.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
- --> not optimal distribution: autoparal keyword recommended in input file <--
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 3, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 315, }
cutoff_energies: {ecut: 15.0, pawecutdg: 50.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 3, optcell: 1, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 18.150 => boxcut(ratio)= 1.90205
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 60.500 => boxcut(ratio)= 2.07719
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/6c_lda.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/6c_lda.paw
- Paw atomic data extracted from US-psp (D.Vanderbilt): carbon
- 6.00000 4.00000 20041014 znucl, zion, pspdat
7 2 1 0 467 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw2
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.11201554
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 467 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 532 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 520 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 596 , AA= 0.41313E-03 BB= 0.16949E-01
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
4.71224288E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 313.667 313.661
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: (1/3) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 17, nstep: 7, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -11.331083819053 -1.133E+01 6.817E-01 1.682E+01 8.779E-02 8.779E-02
ETOT 2 -11.425501081110 -9.442E-02 2.802E-04 2.037E+00 8.087E-03 9.588E-02
ETOT 3 -11.422587015220 2.914E-03 1.942E-04 2.229E-02 1.618E-03 9.750E-02
ETOT 4 -11.422592117559 -5.102E-06 8.397E-07 4.224E-03 1.723E-04 9.732E-02
ETOT 5 -11.422592095804 2.176E-08 1.624E-07 2.685E-04 1.458E-04 9.718E-02
ETOT 6 -11.422591698887 3.969E-07 2.050E-08 7.909E-06 3.736E-05 9.722E-02
ETOT 7 -11.422591695602 3.285E-09 3.826E-10 7.448E-08 4.842E-06 9.722E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.13323018E-04 sigma(3 2)= -3.56600396E-04
sigma(2 2)= 9.13323018E-04 sigma(3 1)= -3.56600396E-04
sigma(3 3)= 9.13323018E-04 sigma(2 1)= -3.56600396E-04
scprqt: WARNING -
nstep= 7 was not enough SCF cycles to converge;
maximum force difference= 4.842E-06 exceeds toldff= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: 3.285E-09, res2: 7.448E-08, residm: 3.826E-10, diffor: 4.842E-06, }
etotal : -1.14225917E+01
entropy : 0.00000000E+00
fermie : 4.32334725E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.13323018E-04, -3.56600396E-04, -3.56600396E-04, ]
- [ -3.56600396E-04, 9.13323018E-04, -3.56600396E-04, ]
- [ -3.56600396E-04, -3.56600396E-04, 9.13323018E-04, ]
pressure_GPa: -2.6871E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, C]
cartesian_forces: # hartree/bohr
- [ -9.72204234E-02, -9.72204234E-02, -9.72204234E-02, ]
- [ 9.72204234E-02, 9.72204234E-02, 9.72204234E-02, ]
force_length_stats: {min: 1.68390713E-01, max: 1.68390713E-01, mean: 1.68390713E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.26846365
2 1.11202 1.27797351
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.241731445714726
Compensation charge over fine fft grid = 0.241745445524172
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.49061 0.59188 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003
0.59188 0.71103 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003
0.00002 0.00001 -0.08584 -0.00006 -0.00006 -0.08611 -0.00008 -0.00008
0.00002 0.00001 -0.00006 -0.08584 -0.00006 -0.00008 -0.08611 -0.00008
0.00002 0.00001 -0.00006 -0.00006 -0.08584 -0.00008 -0.00008 -0.08611
0.00003 0.00003 -0.08611 -0.00008 -0.00008 -0.08216 -0.00009 -0.00009
0.00003 0.00003 -0.00008 -0.08611 -0.00008 -0.00009 -0.08216 -0.00009
0.00003 0.00003 -0.00008 -0.00008 -0.08611 -0.00009 -0.00009 -0.08216
Atom # 2
0.49061 0.59188 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003
0.59188 0.71103 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003
-0.00002 -0.00001 -0.08584 -0.00006 -0.00006 -0.08611 -0.00008 -0.00008
-0.00002 -0.00001 -0.00006 -0.08584 -0.00006 -0.00008 -0.08611 -0.00008
-0.00002 -0.00001 -0.00006 -0.00006 -0.08584 -0.00008 -0.00008 -0.08611
-0.00003 -0.00003 -0.08611 -0.00008 -0.00008 -0.08216 -0.00009 -0.00009
-0.00003 -0.00003 -0.00008 -0.08611 -0.00008 -0.00009 -0.08216 -0.00009
-0.00003 -0.00003 -0.00008 -0.00008 -0.08611 -0.00009 -0.00009 -0.08216
Total pseudopotential strength Dij (eV):
Atom # 1
13.35024 16.10601 0.00048 0.00048 0.00048 0.00095 0.00095 0.00095
16.10601 19.34817 0.00027 0.00027 0.00027 0.00078 0.00078 0.00078
0.00048 0.00027 -2.33589 -0.00166 -0.00166 -2.34311 -0.00205 -0.00205
0.00048 0.00027 -0.00166 -2.33589 -0.00166 -0.00205 -2.34311 -0.00205
0.00048 0.00027 -0.00166 -0.00166 -2.33589 -0.00205 -0.00205 -2.34311
0.00095 0.00078 -2.34311 -0.00205 -0.00205 -2.23577 -0.00249 -0.00249
0.00095 0.00078 -0.00205 -2.34311 -0.00205 -0.00249 -2.23577 -0.00249
0.00095 0.00078 -0.00205 -0.00205 -2.34311 -0.00249 -0.00249 -2.23577
Atom # 2
13.35024 16.10601 -0.00048 -0.00048 -0.00048 -0.00095 -0.00095 -0.00095
16.10601 19.34817 -0.00027 -0.00027 -0.00027 -0.00078 -0.00078 -0.00078
-0.00048 -0.00027 -2.33589 -0.00166 -0.00166 -2.34311 -0.00205 -0.00205
-0.00048 -0.00027 -0.00166 -2.33589 -0.00166 -0.00205 -2.34311 -0.00205
-0.00048 -0.00027 -0.00166 -0.00166 -2.33589 -0.00205 -0.00205 -2.34311
-0.00095 -0.00078 -2.34311 -0.00205 -0.00205 -2.23577 -0.00249 -0.00249
-0.00095 -0.00078 -0.00205 -2.34311 -0.00205 -0.00249 -2.23577 -0.00249
-0.00095 -0.00078 -0.00205 -0.00205 -2.34311 -0.00249 -0.00249 -2.23577
Augmentation waves occupancies Rhoij:
Atom # 1
1.77031 -0.18488 -0.17250 -0.17250 -0.17250 0.08400 0.08400 0.08400
-0.18488 0.05571 0.03906 0.03906 0.03906 -0.01581 -0.01581 -0.01581
-0.17250 0.03906 1.83217 0.18918 0.18918 -0.38729 -0.05342 -0.05342
-0.17250 0.03906 0.18918 1.83217 0.18918 -0.05342 -0.38729 -0.05342
-0.17250 0.03906 0.18918 0.18918 1.83217 -0.05342 -0.05342 -0.38729
0.08400 -0.01581 -0.38729 -0.05342 -0.05342 0.13780 0.00704 0.00704
0.08400 -0.01581 -0.05342 -0.38729 -0.05342 0.00704 0.13780 0.00704
0.08400 -0.01581 -0.05342 -0.05342 -0.38729 0.00704 0.00704 0.13780
Atom # 2
1.77031 -0.18488 0.17250 0.17250 0.17250 -0.08400 -0.08400 -0.08400
-0.18488 0.05571 -0.03906 -0.03906 -0.03906 0.01581 0.01581 0.01581
0.17250 -0.03906 1.83217 0.18918 0.18918 -0.38729 -0.05342 -0.05342
0.17250 -0.03906 0.18918 1.83217 0.18918 -0.05342 -0.38729 -0.05342
0.17250 -0.03906 0.18918 0.18918 1.83217 -0.05342 -0.05342 -0.38729
-0.08400 0.01581 -0.38729 -0.05342 -0.05342 0.13780 0.00704 0.00704
-0.08400 0.01581 -0.05342 -0.38729 -0.05342 0.00704 0.13780 0.00704
-0.08400 0.01581 -0.05342 -0.05342 -0.38729 0.00704 0.00704 0.13780
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.54000000000000E+00 1.54000000000000E+00 1.54000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.20000000000000E-01 2.20000000000000E-01 2.20000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.72204E-02 9.72204E-02 (free atoms)
-9.72204234186908E-02 -9.72204234186908E-02 -9.72204234186908E-02
9.72204234186908E-02 9.72204234186908E-02 9.72204234186908E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
6.80542963930836E-01 6.80542963930836E-01 6.80542963930835E-01
-6.80542963930836E-01 -6.80542963930836E-01 -6.80542963930835E-01
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.50000000000000E+00 3.50000000000000E+00
3.50000000000000E+00 0.00000000000000E+00 3.50000000000000E+00
3.50000000000000E+00 3.50000000000000E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 8.57500000000000E+01
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
4.94974746830583E+00 4.94974746830583E+00 4.94974746830583E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
9.13323017668831E-04 -3.56600395584646E-04 -3.56600395584649E-04
-3.56600395584646E-04 9.13323017668835E-04 -3.56600395584648E-04
-3.56600395584649E-04 -3.56600395584648E-04 9.13323017668833E-04
Total energy (etotal) [Ha]= -1.14225916956025E+01
--- Iteration: (2/3) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 17, nstep: 7, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -11.448422574257 -1.145E+01 2.693E+01 1.199E+01 9.028E-02 6.938E-03
ETOT 2 -11.455744795059 -7.322E-03 7.209E-04 7.189E-01 9.461E-04 5.992E-03
ETOT 3 -11.455107708370 6.371E-04 4.275E-05 3.414E-02 4.610E-03 1.382E-03
ETOT 4 -11.455095029863 1.268E-05 3.094E-06 1.073E-03 1.183E-03 1.995E-04
ETOT 5 -11.455095522696 -4.928E-07 5.692E-08 2.752E-05 2.854E-04 4.849E-04
ETOT 6 -11.455095492798 2.990E-08 4.902E-09 1.679E-06 6.178E-05 4.232E-04
ETOT 7 -11.455095493502 -7.038E-10 5.195E-11 8.975E-09 4.731E-06 4.279E-04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.11130006E-04 sigma(3 2)= 1.80268666E-05
sigma(2 2)= 3.11130006E-04 sigma(3 1)= 1.80268666E-05
sigma(3 3)= 3.11130006E-04 sigma(2 1)= 1.80268666E-05
scprqt: WARNING -
nstep= 7 was not enough SCF cycles to converge;
maximum force difference= 4.731E-06 exceeds toldff= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.4041011, 3.4041011, ]
- [ 3.4041011, 0.0000000, 3.4041011, ]
- [ 3.4041011, 3.4041011, 0.0000000, ]
lattice_lengths: [ 4.81413, 4.81413, 4.81413, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.8892794E+01
convergence: {deltae: -7.038E-10, res2: 8.975E-09, residm: 5.195E-11, diffor: 4.731E-06, }
etotal : -1.14550955E+01
entropy : 0.00000000E+00
fermie : 5.91854756E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.11130006E-04, 1.80268666E-05, 1.80268666E-05, ]
- [ 1.80268666E-05, 3.11130006E-04, 1.80268666E-05, ]
- [ 1.80268666E-05, 1.80268666E-05, 3.11130006E-04, ]
pressure_GPa: -9.1538E+00
xred :
- [ -1.3889E-02, -1.3889E-02, -1.3889E-02, C]
- [ 2.3389E-01, 2.3389E-01, 2.3389E-01, C]
cartesian_forces: # hartree/bohr
- [ -4.27884369E-04, -4.27884369E-04, -4.27884369E-04, ]
- [ 4.27884369E-04, 4.27884369E-04, 4.27884369E-04, ]
force_length_stats: {min: 7.41117467E-04, max: 7.41117467E-04, mean: 7.41117467E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.30630379
2 1.11202 1.31329221
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.253420899058706
Compensation charge over fine fft grid = 0.253417646818858
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48801 0.58848 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.58848 0.70662 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
-0.00000 -0.00000 -0.08273 0.00004 0.00004 -0.08239 0.00004 0.00004
-0.00000 -0.00000 0.00004 -0.08273 0.00004 0.00004 -0.08239 0.00004
-0.00000 -0.00000 0.00004 0.00004 -0.08273 0.00004 0.00004 -0.08239
-0.00000 -0.00000 -0.08239 0.00004 0.00004 -0.07773 0.00005 0.00005
-0.00000 -0.00000 0.00004 -0.08239 0.00004 0.00005 -0.07773 0.00005
-0.00000 -0.00000 0.00004 0.00004 -0.08239 0.00005 0.00005 -0.07773
Atom # 2
0.48801 0.58848 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.58848 0.70662 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08273 0.00004 0.00004 -0.08239 0.00004 0.00004
0.00000 0.00000 0.00004 -0.08273 0.00004 0.00004 -0.08239 0.00004
0.00000 0.00000 0.00004 0.00004 -0.08273 0.00004 0.00004 -0.08239
0.00000 0.00000 -0.08239 0.00004 0.00004 -0.07773 0.00005 0.00005
0.00000 0.00000 0.00004 -0.08239 0.00004 0.00005 -0.07773 0.00005
0.00000 0.00000 0.00004 0.00004 -0.08239 0.00005 0.00005 -0.07773
Total pseudopotential strength Dij (eV):
Atom # 1
13.27930 16.01349 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004
16.01349 19.22804 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006
-0.00005 -0.00007 -2.25125 0.00097 0.00097 -2.24193 0.00111 0.00111
-0.00005 -0.00007 0.00097 -2.25125 0.00097 0.00111 -2.24193 0.00111
-0.00005 -0.00007 0.00097 0.00097 -2.25125 0.00111 0.00111 -2.24193
-0.00004 -0.00006 -2.24193 0.00111 0.00111 -2.11501 0.00127 0.00127
-0.00004 -0.00006 0.00111 -2.24193 0.00111 0.00127 -2.11501 0.00127
-0.00004 -0.00006 0.00111 0.00111 -2.24193 0.00127 0.00127 -2.11501
Atom # 2
13.27930 16.01349 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004
16.01349 19.22804 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006
0.00005 0.00007 -2.25125 0.00097 0.00097 -2.24193 0.00111 0.00111
0.00005 0.00007 0.00097 -2.25125 0.00097 0.00111 -2.24193 0.00111
0.00005 0.00007 0.00097 0.00097 -2.25125 0.00111 0.00111 -2.24193
0.00004 0.00006 -2.24193 0.00111 0.00111 -2.11501 0.00127 0.00127
0.00004 0.00006 0.00111 -2.24193 0.00111 0.00127 -2.11501 0.00127
0.00004 0.00006 0.00111 0.00111 -2.24193 0.00127 0.00127 -2.11501
Augmentation waves occupancies Rhoij:
Atom # 1
1.88819 -0.24214 -0.00279 -0.00279 -0.00279 0.00202 0.00202 0.00202
-0.24214 0.06352 0.00345 0.00345 0.00345 -0.00268 -0.00268 -0.00268
-0.00279 0.00345 2.01857 -0.06383 -0.06383 -0.46930 0.05891 0.05891
-0.00279 0.00345 -0.06383 2.01857 -0.06383 0.05891 -0.46930 0.05891
-0.00279 0.00345 -0.06383 -0.06383 2.01857 0.05891 0.05891 -0.46930
0.00202 -0.00268 -0.46930 0.05891 0.05891 0.16460 -0.02663 -0.02663
0.00202 -0.00268 0.05891 -0.46930 0.05891 -0.02663 0.16460 -0.02663
0.00202 -0.00268 0.05891 0.05891 -0.46930 -0.02663 -0.02663 0.16460
Atom # 2
1.88819 -0.24214 0.00279 0.00279 0.00279 -0.00202 -0.00202 -0.00202
-0.24214 0.06352 -0.00345 -0.00345 -0.00345 0.00268 0.00268 0.00268
0.00279 -0.00345 2.01857 -0.06383 -0.06383 -0.46930 0.05891 0.05891
0.00279 -0.00345 -0.06383 2.01857 -0.06383 0.05891 -0.46930 0.05891
0.00279 -0.00345 -0.06383 -0.06383 2.01857 0.05891 0.05891 -0.46930
-0.00202 0.00268 -0.46930 0.05891 0.05891 0.16460 -0.02663 -0.02663
-0.00202 0.00268 0.05891 -0.46930 0.05891 -0.02663 0.16460 -0.02663
-0.00202 0.00268 0.05891 0.05891 -0.46930 -0.02663 -0.02663 0.16460
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-9.45566139038168E-02 -9.45566139038168E-02 -9.45566139038168E-02
1.59236109048752E+00 1.59236109048752E+00 1.59236109048752E+00
Reduced coordinates (xred)
-1.38886319169558E-02 -1.38886319169558E-02 -1.38886319169558E-02
2.33888631916956E-01 2.33888631916956E-01 2.33888631916956E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.27884E-04 4.27884E-04 (free atoms)
-4.27884369122179E-04 -4.27884369122178E-04 -4.27884369122178E-04
4.27884369122179E-04 4.27884369122178E-04 4.27884369122178E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.91312328877905E-03 2.91312328877905E-03 2.91312328877905E-03
-2.91312328877905E-03 -2.91312328877905E-03 -2.91312328877905E-03
Scale of Primitive Cell (acell) [bohr]
6.80820216628955E+00 6.80820216628955E+00 6.80820216628955E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.40410108314477E+00 3.40410108314477E+00
3.40410108314477E+00 0.00000000000000E+00 3.40410108314477E+00
3.40410108314477E+00 3.40410108314477E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 7.88927943700851E+01
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
4.81412591947228E+00 4.81412591947228E+00 4.81412591947228E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
3.11130006206078E-04 1.80268665895725E-05 1.80268665895721E-05
1.80268665895725E-05 3.11130006206078E-04 1.80268665895713E-05
1.80268665895721E-05 1.80268665895713E-05 3.11130006206074E-04
Total energy (etotal) [Ha]= -1.14550954935017E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.25038E-02
Relative =-2.84153E-03
--- Iteration: (3/3) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 17, nstep: 7, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -11.455221177474 -1.146E+01 1.535E-05 5.853E-01 1.187E-03 7.588E-04
ETOT 2 -11.455339997817 -1.188E-04 6.638E-09 9.969E-03 1.834E-04 9.421E-04
ETOT 3 -11.455338019519 1.978E-06 4.498E-08 1.396E-03 3.443E-06 9.456E-04
ETOT 4 -11.455338018369 1.150E-09 1.127E-08 7.331E-06 3.460E-06 9.490E-04
ETOT 5 -11.455338025271 -6.903E-09 1.047E-10 8.326E-09 8.252E-07 9.499E-04
ETOT 6 -11.455338025270 1.577E-12 5.826E-13 3.612E-10 2.697E-07 9.496E-04
ETOT 7 -11.455338025270 -4.992E-13 3.004E-15 1.855E-12 1.939E-08 9.496E-04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.19243081E-04 sigma(3 2)= 1.64154539E-05
sigma(2 2)= -1.19243081E-04 sigma(3 1)= 1.64154539E-05
sigma(3 3)= -1.19243081E-04 sigma(2 1)= 1.64154539E-05
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3717193, 3.3717193, ]
- [ 3.3717193, 0.0000000, 3.3717193, ]
- [ 3.3717193, 3.3717193, 0.0000000, ]
lattice_lengths: [ 4.76833, 4.76833, 4.76833, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6662724E+01
convergence: {deltae: -4.992E-13, res2: 1.855E-12, residm: 3.004E-15, diffor: 1.939E-08, }
etotal : -1.14553380E+01
entropy : 0.00000000E+00
fermie : 6.10341791E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.19243081E-04, 1.64154539E-05, 1.64154539E-05, ]
- [ 1.64154539E-05, -1.19243081E-04, 1.64154539E-05, ]
- [ 1.64154539E-05, 1.64154539E-05, -1.19243081E-04, ]
pressure_GPa: 3.5083E+00
xred :
- [ -1.4089E-02, -1.4089E-02, -1.4089E-02, C]
- [ 2.3409E-01, 2.3409E-01, 2.3409E-01, C]
cartesian_forces: # hartree/bohr
- [ 9.49603886E-04, 9.49603886E-04, 9.49603886E-04, ]
- [ -9.49603886E-04, -9.49603886E-04, -9.49603886E-04, ]
force_length_stats: {min: 1.64476218E-03, max: 1.64476218E-03, mean: 1.64476218E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.32721662
2 1.11202 1.32002305
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.258919975144805
Compensation charge over fine fft grid = 0.258921440094048
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48721 0.58744 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.58744 0.70526 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
-0.00000 -0.00000 -0.08174 0.00004 0.00004 -0.08120 0.00004 0.00004
-0.00000 -0.00000 0.00004 -0.08174 0.00004 0.00004 -0.08120 0.00004
-0.00000 -0.00000 0.00004 0.00004 -0.08174 0.00004 0.00004 -0.08120
-0.00000 -0.00000 -0.08120 0.00004 0.00004 -0.07630 0.00005 0.00005
-0.00000 -0.00000 0.00004 -0.08120 0.00004 0.00005 -0.07630 0.00005
-0.00000 -0.00000 0.00004 0.00004 -0.08120 0.00005 0.00005 -0.07630
Atom # 2
0.48721 0.58744 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.58744 0.70526 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08174 0.00004 0.00004 -0.08120 0.00004 0.00004
0.00000 0.00000 0.00004 -0.08174 0.00004 0.00004 -0.08120 0.00004
0.00000 0.00000 0.00004 0.00004 -0.08174 0.00004 0.00004 -0.08120
0.00000 0.00000 -0.08120 0.00004 0.00004 -0.07630 0.00005 0.00005
0.00000 0.00000 0.00004 -0.08120 0.00004 0.00005 -0.07630 0.00005
0.00000 0.00000 0.00004 0.00004 -0.08120 0.00005 0.00005 -0.07630
Total pseudopotential strength Dij (eV):
Atom # 1
13.25771 15.98516 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002
15.98516 19.19106 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003
-0.00003 -0.00004 -2.22415 0.00102 0.00102 -2.20951 0.00117 0.00117
-0.00003 -0.00004 0.00102 -2.22415 0.00102 0.00117 -2.20951 0.00117
-0.00003 -0.00004 0.00102 0.00102 -2.22415 0.00117 0.00117 -2.20951
-0.00002 -0.00003 -2.20951 0.00117 0.00117 -2.07631 0.00134 0.00134
-0.00002 -0.00003 0.00117 -2.20951 0.00117 0.00134 -2.07631 0.00134
-0.00002 -0.00003 0.00117 0.00117 -2.20951 0.00134 0.00134 -2.07631
Atom # 2
13.25771 15.98516 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002
15.98516 19.19106 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003
0.00003 0.00004 -2.22415 0.00102 0.00102 -2.20951 0.00117 0.00117
0.00003 0.00004 0.00102 -2.22415 0.00102 0.00117 -2.20951 0.00117
0.00003 0.00004 0.00102 0.00102 -2.22415 0.00117 0.00117 -2.20951
0.00002 0.00003 -2.20951 0.00117 0.00117 -2.07631 0.00134 0.00134
0.00002 0.00003 0.00117 -2.20951 0.00117 0.00134 -2.07631 0.00134
0.00002 0.00003 0.00117 0.00117 -2.20951 0.00134 0.00134 -2.07631
Augmentation waves occupancies Rhoij:
Atom # 1
1.93409 -0.26337 -0.00065 -0.00065 -0.00065 0.00092 0.00092 0.00092
-0.26337 0.06819 0.00237 0.00237 0.00237 -0.00233 -0.00233 -0.00233
-0.00065 0.00237 2.08178 -0.07169 -0.07169 -0.49629 0.06350 0.06350
-0.00065 0.00237 -0.07169 2.08178 -0.07169 0.06350 -0.49629 0.06350
-0.00065 0.00237 -0.07169 -0.07169 2.08178 0.06350 0.06350 -0.49629
0.00092 -0.00233 -0.49629 0.06350 0.06350 0.17638 -0.02875 -0.02875
0.00092 -0.00233 0.06350 -0.49629 0.06350 -0.02875 0.17638 -0.02875
0.00092 -0.00233 0.06350 0.06350 -0.49629 -0.02875 -0.02875 0.17638
Atom # 2
1.93409 -0.26337 0.00065 0.00065 0.00065 -0.00092 -0.00092 -0.00092
-0.26337 0.06819 -0.00237 -0.00237 -0.00237 0.00233 0.00233 0.00233
0.00065 -0.00237 2.08178 -0.07169 -0.07169 -0.49629 0.06350 0.06350
0.00065 -0.00237 -0.07169 2.08178 -0.07169 0.06350 -0.49629 0.06350
0.00065 -0.00237 -0.07169 -0.07169 2.08178 0.06350 0.06350 -0.49629
-0.00092 0.00233 -0.49629 0.06350 0.06350 0.17638 -0.02875 -0.02875
-0.00092 0.00233 0.06350 -0.49629 0.06350 -0.02875 0.17638 -0.02875
-0.00092 0.00233 0.06350 0.06350 -0.49629 -0.02875 -0.02875 0.17638
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-9.50090897420643E-02 -9.50090897420643E-02 -9.50090897420643E-02
1.57856559909192E+00 1.57856559909192E+00 1.57856559909192E+00
Reduced coordinates (xred)
-1.40891159935755E-02 -1.40891159935755E-02 -1.40891159935755E-02
2.34089115993576E-01 2.34089115993576E-01 2.34089115993576E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.49604E-04 9.49604E-04 (free atoms)
9.49603886048489E-04 9.49603886048489E-04 9.49603886048489E-04
-9.49603886048489E-04 -9.49603886048489E-04 -9.49603886048489E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-6.40359557477799E-03 -6.40359557477799E-03 -6.40359557477799E-03
6.40359557477799E-03 6.40359557477799E-03 6.40359557477799E-03
Scale of Primitive Cell (acell) [bohr]
6.74343867886299E+00 6.74343867886299E+00 6.74343867886299E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.37171933943150E+00 3.37171933943150E+00
3.37171933943150E+00 0.00000000000000E+00 3.37171933943150E+00
3.37171933943150E+00 3.37171933943150E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 7.66627239790123E+01
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
4.76833121833968E+00 4.76833121833968E+00 4.76833121833968E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.19243081236458E-04 1.64154538513988E-05 1.64154538513999E-05
1.64154538513988E-05 -1.19243081236458E-04 1.64154538513996E-05
1.64154538513999E-05 1.64154538513996E-05 -1.19243081236457E-04
Total energy (etotal) [Ha]= -1.14553380252704E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.42532E-04
Relative =-2.11722E-05
fconv : WARNING -
ntime= 3 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 1.1924E-02 > tolmxf= 1.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.849E-16; max= 30.043E-16
reduced coordinates (array xred) for 2 atoms
-0.014089115994 -0.014089115994 -0.014089115994
0.234089115994 0.234089115994 0.234089115994
rms dE/dt= 6.4036E-03; max dE/dt= 6.4036E-03; dE/dt below (all hartree)
1 -0.006403595575 -0.006403595575 -0.006403595575
2 0.006403595575 0.006403595575 0.006403595575
cartesian coordinates (angstrom) at end:
1 -0.05027664490038 -0.05027664490038 -0.05027664490038
2 0.83534093730366 0.83534093730366 0.83534093730366
cartesian forces (hartree/bohr) at end:
1 0.00094960388605 0.00094960388605 0.00094960388605
2 -0.00094960388605 -0.00094960388605 -0.00094960388605
frms,max,avg= 9.4960389E-04 9.4960389E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.04883059103597 0.04883059103597 0.04883059103597
2 -0.04883059103597 -0.04883059103597 -0.04883059103597
frms,max,avg= 4.8830591E-02 4.8830591E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.743438678863 6.743438678863 6.743438678863 bohr
= 3.568474056379 3.568474056379 3.568474056379 angstroms
prteigrs : about to open file t27_MPI4o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.61034 Average Vxc (hartree)= -0.49764
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 12, wtk= 0.33333, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.15580 0.01381 0.16193 0.22839 0.62701 0.82523 0.87993 0.89621
1.14270 1.26665 1.41413 1.53547
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 16.60824 Average Vxc (eV)= -13.54160
Eigenvalues ( eV ) for nkpt= 3 k points:
kpt# 1, nband= 12, wtk= 0.33333, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-4.23962 0.37566 4.40624 6.21483 17.06191 22.45568 23.94398 24.38698
31.09457 34.46718 38.48031 41.78220
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.03358869273502E+00
hartree : 9.82813926871759E-01
xc : -3.82050139424018E+00
Ewald energy : -1.27809280099972E+01
psp_core : 6.14671985615819E-01
local_psp : -5.25718219244568E+00
spherical_terms : 1.77219923963790E+00
internal : -1.14553377518225E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy : -1.14553377518225E+01
total_energy_eV : -3.11715592810792E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, itime: 3, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 6.92980477160622E-01
Ewald energy : -1.27809280099972E+01
psp_core : 6.14671985615819E-01
xc_dc : -1.09111076511922E-01
spherical_terms : 1.27048598462240E-01
internal : -1.14553380252704E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy_dc : -1.14553380252704E+01
total_energy_dc_eV : -3.11715600251687E+02
...
rms coord change= 1.4089E-02 atom, delta coord (reduced):
1 -0.014089115994 -0.014089115994 -0.014089115994
2 0.014089115994 0.014089115994 0.014089115994
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.19243081E-04 sigma(3 2)= 1.64154539E-05
sigma(2 2)= -1.19243081E-04 sigma(3 1)= 1.64154539E-05
sigma(3 3)= -1.19243081E-04 sigma(2 1)= 1.64154539E-05
-Cartesian components of stress tensor (GPa) [Pressure= 3.5083E+00 GPa]
- sigma(1 1)= -3.50825198E+00 sigma(3 2)= 4.82959245E-01
- sigma(2 2)= -3.50825198E+00 sigma(3 1)= 4.82959245E-01
- sigma(3 3)= -3.50825198E+00 sigma(2 1)= 4.82959245E-01
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
- --> not optimal distribution: autoparal keyword recommended in input file <--
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 3, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 315, }
cutoff_energies: {ecut: 15.0, pawecutdg: 50.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 3, optcell: 1, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 18.150 => boxcut(ratio)= 1.90205
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 60.500 => boxcut(ratio)= 2.07719
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 313.667 313.661
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: (1/3) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -11.331083819053 -1.133E+01 6.817E-01 1.682E+01 8.779E-02 8.779E-02
ETOT 2 -11.425501081110 -9.442E-02 2.802E-04 2.037E+00 8.087E-03 9.588E-02
ETOT 3 -11.422587015220 2.914E-03 1.942E-04 2.229E-02 1.618E-03 9.750E-02
ETOT 4 -11.422592117559 -5.102E-06 8.397E-07 4.224E-03 1.723E-04 9.732E-02
ETOT 5 -11.422592095804 2.176E-08 1.624E-07 2.685E-04 1.458E-04 9.718E-02
ETOT 6 -11.422591698887 3.969E-07 2.050E-08 7.909E-06 3.736E-05 9.722E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.14623521E-04 sigma(3 2)= -3.56161271E-04
sigma(2 2)= 9.14623521E-04 sigma(3 1)= -3.56161271E-04
sigma(3 3)= 9.14623521E-04 sigma(2 1)= -3.56161271E-04
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
maximum force difference= 3.736E-05 exceeds toldff= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: 3.969E-07, res2: 7.909E-06, residm: 2.050E-08, diffor: 3.736E-05, }
etotal : -1.14225917E+01
entropy : 0.00000000E+00
fermie : 4.32323335E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.14623521E-04, -3.56161271E-04, -3.56161271E-04, ]
- [ -3.56161271E-04, 9.14623521E-04, -3.56161271E-04, ]
- [ -3.56161271E-04, -3.56161271E-04, 9.14623521E-04, ]
pressure_GPa: -2.6909E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, C]
cartesian_forces: # hartree/bohr
- [ -9.72155810E-02, -9.72155810E-02, -9.72155810E-02, ]
- [ 9.72155810E-02, 9.72155810E-02, 9.72155810E-02, ]
force_length_stats: {min: 1.68382326E-01, max: 1.68382326E-01, mean: 1.68382326E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.26850068
2 1.11202 1.27801077
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.241742851604991
Compensation charge over fine fft grid = 0.241761079751259
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.49061 0.59189 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003
0.59189 0.71103 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003
0.00002 0.00001 -0.08585 -0.00006 -0.00006 -0.08611 -0.00008 -0.00008
0.00002 0.00001 -0.00006 -0.08585 -0.00006 -0.00008 -0.08611 -0.00008
0.00002 0.00001 -0.00006 -0.00006 -0.08585 -0.00008 -0.00008 -0.08611
0.00003 0.00003 -0.08611 -0.00008 -0.00008 -0.08217 -0.00009 -0.00009
0.00003 0.00003 -0.00008 -0.08611 -0.00008 -0.00009 -0.08217 -0.00009
0.00003 0.00003 -0.00008 -0.00008 -0.08611 -0.00009 -0.00009 -0.08217
Atom # 2
0.49061 0.59189 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003
0.59189 0.71103 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003
-0.00002 -0.00001 -0.08585 -0.00006 -0.00006 -0.08611 -0.00008 -0.00008
-0.00002 -0.00001 -0.00006 -0.08585 -0.00006 -0.00008 -0.08611 -0.00008
-0.00002 -0.00001 -0.00006 -0.00006 -0.08585 -0.00008 -0.00008 -0.08611
-0.00003 -0.00003 -0.08611 -0.00008 -0.00008 -0.08217 -0.00009 -0.00009
-0.00003 -0.00003 -0.00008 -0.08611 -0.00008 -0.00009 -0.08217 -0.00009
-0.00003 -0.00003 -0.00008 -0.00008 -0.08611 -0.00009 -0.00009 -0.08217
Total pseudopotential strength Dij (eV):
Atom # 1
13.35027 16.10605 0.00048 0.00048 0.00048 0.00094 0.00094 0.00094
16.10605 19.34823 0.00027 0.00027 0.00027 0.00078 0.00078 0.00078
0.00048 0.00027 -2.33598 -0.00167 -0.00167 -2.34322 -0.00205 -0.00205
0.00048 0.00027 -0.00167 -2.33598 -0.00167 -0.00205 -2.34322 -0.00205
0.00048 0.00027 -0.00167 -0.00167 -2.33598 -0.00205 -0.00205 -2.34322
0.00094 0.00078 -2.34322 -0.00205 -0.00205 -2.23591 -0.00249 -0.00249
0.00094 0.00078 -0.00205 -2.34322 -0.00205 -0.00249 -2.23591 -0.00249
0.00094 0.00078 -0.00205 -0.00205 -2.34322 -0.00249 -0.00249 -2.23591
Atom # 2
13.35027 16.10605 -0.00048 -0.00048 -0.00048 -0.00094 -0.00094 -0.00094
16.10605 19.34823 -0.00027 -0.00027 -0.00027 -0.00078 -0.00078 -0.00078
-0.00048 -0.00027 -2.33598 -0.00167 -0.00167 -2.34322 -0.00205 -0.00205
-0.00048 -0.00027 -0.00167 -2.33598 -0.00167 -0.00205 -2.34322 -0.00205
-0.00048 -0.00027 -0.00167 -0.00167 -2.33598 -0.00205 -0.00205 -2.34322
-0.00094 -0.00078 -2.34322 -0.00205 -0.00205 -2.23591 -0.00249 -0.00249
-0.00094 -0.00078 -0.00205 -2.34322 -0.00205 -0.00249 -2.23591 -0.00249
-0.00094 -0.00078 -0.00205 -0.00205 -2.34322 -0.00249 -0.00249 -2.23591
Augmentation waves occupancies Rhoij:
Atom # 1
1.77045 -0.18495 -0.17251 -0.17251 -0.17251 0.08398 0.08398 0.08398
-0.18495 0.05575 0.03910 0.03910 0.03910 -0.01582 -0.01582 -0.01582
-0.17251 0.03910 1.83195 0.18913 0.18913 -0.38715 -0.05339 -0.05339
-0.17251 0.03910 0.18913 1.83195 0.18913 -0.05339 -0.38715 -0.05339
-0.17251 0.03910 0.18913 0.18913 1.83195 -0.05339 -0.05339 -0.38715
0.08398 -0.01582 -0.38715 -0.05339 -0.05339 0.13775 0.00702 0.00702
0.08398 -0.01582 -0.05339 -0.38715 -0.05339 0.00702 0.13775 0.00702
0.08398 -0.01582 -0.05339 -0.05339 -0.38715 0.00702 0.00702 0.13775
Atom # 2
1.77045 -0.18495 0.17251 0.17251 0.17251 -0.08398 -0.08398 -0.08398
-0.18495 0.05575 -0.03910 -0.03910 -0.03910 0.01582 0.01582 0.01582
0.17251 -0.03910 1.83195 0.18913 0.18913 -0.38715 -0.05339 -0.05339
0.17251 -0.03910 0.18913 1.83195 0.18913 -0.05339 -0.38715 -0.05339
0.17251 -0.03910 0.18913 0.18913 1.83195 -0.05339 -0.05339 -0.38715
-0.08398 0.01582 -0.38715 -0.05339 -0.05339 0.13775 0.00702 0.00702
-0.08398 0.01582 -0.05339 -0.38715 -0.05339 0.00702 0.13775 0.00702
-0.08398 0.01582 -0.05339 -0.05339 -0.38715 0.00702 0.00702 0.13775
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.54000000000000E+00 1.54000000000000E+00 1.54000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.20000000000000E-01 2.20000000000000E-01 2.20000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.72156E-02 9.72156E-02 (free atoms)
-9.72155810293387E-02 -9.72155810293387E-02 -9.72155810293387E-02
9.72155810293387E-02 9.72155810293387E-02 9.72155810293387E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
6.80509067205371E-01 6.80509067205371E-01 6.80509067205371E-01
-6.80509067205371E-01 -6.80509067205371E-01 -6.80509067205371E-01
Scale of Primitive Cell (acell) [bohr]
7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.50000000000000E+00 3.50000000000000E+00
3.50000000000000E+00 0.00000000000000E+00 3.50000000000000E+00
3.50000000000000E+00 3.50000000000000E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 8.57500000000000E+01
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
4.94974746830583E+00 4.94974746830583E+00 4.94974746830583E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
9.14623521288503E-04 -3.56161271453218E-04 -3.56161271453218E-04
-3.56161271453218E-04 9.14623521288504E-04 -3.56161271453219E-04
-3.56161271453218E-04 -3.56161271453219E-04 9.14623521288501E-04
Total energy (etotal) [Ha]= -1.14225916988873E+01
--- Iteration: (2/3) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -11.448032049560 -1.145E+01 2.974E+01 1.189E+01 9.312E-02 4.100E-03
ETOT 2 -11.455781351979 -7.749E-03 7.281E-04 7.419E-01 2.078E-03 6.178E-03
ETOT 3 -11.455110842196 6.705E-04 4.553E-05 3.454E-02 4.769E-03 1.409E-03
ETOT 4 -11.455097946426 1.290E-05 3.249E-06 1.107E-03 1.210E-03 1.989E-04
ETOT 5 -11.455098459842 -5.134E-07 6.015E-08 2.866E-05 2.925E-04 4.914E-04
ETOT 6 -11.455098428196 3.165E-08 5.329E-09 1.722E-06 6.435E-05 4.270E-04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.09851839E-04 sigma(3 2)= 1.80966624E-05
sigma(2 2)= 3.09851839E-04 sigma(3 1)= 1.80966624E-05
sigma(3 3)= 3.09851839E-04 sigma(2 1)= 1.80966624E-05
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
maximum force difference= 6.435E-05 exceeds toldff= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.4039645, 3.4039645, ]
- [ 3.4039645, 0.0000000, 3.4039645, ]
- [ 3.4039645, 3.4039645, 0.0000000, ]
lattice_lengths: [ 4.81393, 4.81393, 4.81393, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.8883301E+01
convergence: {deltae: 3.165E-08, res2: 1.722E-06, residm: 5.329E-09, diffor: 6.435E-05, }
etotal : -1.14550984E+01
entropy : 0.00000000E+00
fermie : 5.91930247E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.09851839E-04, 1.80966624E-05, 1.80966624E-05, ]
- [ 1.80966624E-05, 3.09851839E-04, 1.80966624E-05, ]
- [ 1.80966624E-05, 1.80966624E-05, 3.09851839E-04, ]
pressure_GPa: -9.1162E+00
xred :
- [ -1.3888E-02, -1.3888E-02, -1.3888E-02, C]
- [ 2.3389E-01, 2.3389E-01, 2.3389E-01, C]
cartesian_forces: # hartree/bohr
- [ -4.27047737E-04, -4.27047737E-04, -4.27047737E-04, ]
- [ 4.27047737E-04, 4.27047737E-04, 4.27047737E-04, ]
force_length_stats: {min: 7.39668377E-04, max: 7.39668377E-04, mean: 7.39668377E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.30623898
2 1.11202 1.31322716
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.253415847805892
Compensation charge over fine fft grid = 0.253438574110805
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48800 0.58848 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.58848 0.70661 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
-0.00000 -0.00000 -0.08273 0.00004 0.00004 -0.08238 0.00004 0.00004
-0.00000 -0.00000 0.00004 -0.08273 0.00004 0.00004 -0.08238 0.00004
-0.00000 -0.00000 0.00004 0.00004 -0.08273 0.00004 0.00004 -0.08238
-0.00000 -0.00000 -0.08238 0.00004 0.00004 -0.07772 0.00005 0.00005
-0.00000 -0.00000 0.00004 -0.08238 0.00004 0.00005 -0.07772 0.00005
-0.00000 -0.00000 0.00004 0.00004 -0.08238 0.00005 0.00005 -0.07772
Atom # 2
0.48800 0.58848 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.58848 0.70661 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08273 0.00004 0.00004 -0.08238 0.00004 0.00004
0.00000 0.00000 0.00004 -0.08273 0.00004 0.00004 -0.08238 0.00004
0.00000 0.00000 0.00004 0.00004 -0.08273 0.00004 0.00004 -0.08238
0.00000 0.00000 -0.08238 0.00004 0.00004 -0.07772 0.00005 0.00005
0.00000 0.00000 0.00004 -0.08238 0.00004 0.00005 -0.07772 0.00005
0.00000 0.00000 0.00004 0.00004 -0.08238 0.00005 0.00005 -0.07772
Total pseudopotential strength Dij (eV):
Atom # 1
13.27920 16.01336 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004
16.01336 19.22788 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006
-0.00005 -0.00007 -2.25114 0.00097 0.00097 -2.24179 0.00111 0.00111
-0.00005 -0.00007 0.00097 -2.25114 0.00097 0.00111 -2.24179 0.00111
-0.00005 -0.00007 0.00097 0.00097 -2.25114 0.00111 0.00111 -2.24179
-0.00004 -0.00006 -2.24179 0.00111 0.00111 -2.11485 0.00127 0.00127
-0.00004 -0.00006 0.00111 -2.24179 0.00111 0.00127 -2.11485 0.00127
-0.00004 -0.00006 0.00111 0.00111 -2.24179 0.00127 0.00127 -2.11485
Atom # 2
13.27920 16.01336 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004
16.01336 19.22788 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006
0.00005 0.00007 -2.25114 0.00097 0.00097 -2.24179 0.00111 0.00111
0.00005 0.00007 0.00097 -2.25114 0.00097 0.00111 -2.24179 0.00111
0.00005 0.00007 0.00097 0.00097 -2.25114 0.00111 0.00111 -2.24179
0.00004 0.00006 -2.24179 0.00111 0.00111 -2.11485 0.00127 0.00127
0.00004 0.00006 0.00111 -2.24179 0.00111 0.00127 -2.11485 0.00127
0.00004 0.00006 0.00111 0.00111 -2.24179 0.00127 0.00127 -2.11485
Augmentation waves occupancies Rhoij:
Atom # 1
1.88822 -0.24213 -0.00284 -0.00284 -0.00284 0.00206 0.00206 0.00206
-0.24213 0.06351 0.00346 0.00346 0.00346 -0.00268 -0.00268 -0.00268
-0.00284 0.00346 2.01884 -0.06382 -0.06382 -0.46941 0.05890 0.05890
-0.00284 0.00346 -0.06382 2.01884 -0.06382 0.05890 -0.46941 0.05890
-0.00284 0.00346 -0.06382 -0.06382 2.01884 0.05890 0.05890 -0.46941
0.00206 -0.00268 -0.46941 0.05890 0.05890 0.16464 -0.02663 -0.02663
0.00206 -0.00268 0.05890 -0.46941 0.05890 -0.02663 0.16464 -0.02663
0.00206 -0.00268 0.05890 0.05890 -0.46941 -0.02663 -0.02663 0.16464
Atom # 2
1.88822 -0.24213 0.00284 0.00284 0.00284 -0.00206 -0.00206 -0.00206
-0.24213 0.06351 -0.00346 -0.00346 -0.00346 0.00268 0.00268 0.00268
0.00284 -0.00346 2.01884 -0.06382 -0.06382 -0.46941 0.05890 0.05890
0.00284 -0.00346 -0.06382 2.01884 -0.06382 0.05890 -0.46941 0.05890
0.00284 -0.00346 -0.06382 -0.06382 2.01884 0.05890 0.05890 -0.46941
-0.00206 0.00268 -0.46941 0.05890 0.05890 0.16464 -0.02663 -0.02663
-0.00206 0.00268 0.05890 -0.46941 0.05890 -0.02663 0.16464 -0.02663
-0.00206 0.00268 0.05890 0.05890 -0.46941 -0.02663 -0.02663 0.16464
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-9.45481113179839E-02 -9.45481113179839E-02 -9.45481113179839E-02
1.59229250463446E+00 1.59229250463446E+00 1.59229250463446E+00
Reduced coordinates (xred)
-1.38879401470484E-02 -1.38879401470484E-02 -1.38879401470484E-02
2.33887940147048E-01 2.33887940147048E-01 2.33887940147048E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.27048E-04 4.27048E-04 (free atoms)
-4.27047736645574E-04 -4.27047736645574E-04 -4.27047736645574E-04
4.27047736645574E-04 4.27047736645574E-04 4.27047736645574E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.90731069654271E-03 2.90731069654271E-03 2.90731069654271E-03
-2.90731069654271E-03 -2.90731069654271E-03 -2.90731069654271E-03
Scale of Primitive Cell (acell) [bohr]
6.80792906052941E+00 6.80792906052941E+00 6.80792906052941E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.40396453026471E+00 3.40396453026471E+00
3.40396453026471E+00 0.00000000000000E+00 3.40396453026471E+00
3.40396453026471E+00 3.40396453026471E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 7.88833005807896E+01
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
4.81393280453731E+00 4.81393280453731E+00 4.81393280453731E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
3.09851838619184E-04 1.80966624369964E-05 1.80966624369975E-05
1.80966624369964E-05 3.09851838619183E-04 1.80966624370003E-05
1.80966624369975E-05 1.80966624370003E-05 3.09851838619179E-04
Total energy (etotal) [Ha]= -1.14550984281956E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.25067E-02
Relative =-2.84178E-03
--- Iteration: (3/3) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -11.455222331223 -1.146E+01 1.520E-05 5.802E-01 1.172E-03 7.454E-04
ETOT 2 -11.455340106915 -1.178E-04 6.575E-09 9.885E-03 1.830E-04 9.284E-04
ETOT 3 -11.455338148139 1.959E-06 4.456E-08 1.384E-03 3.562E-06 9.320E-04
ETOT 4 -11.455338147312 8.266E-10 1.117E-08 7.266E-06 3.514E-06 9.355E-04
ETOT 5 -11.455338154154 -6.842E-09 1.037E-10 8.242E-09 8.168E-07 9.363E-04
ETOT 6 -11.455338154153 1.428E-12 5.765E-13 3.578E-10 2.682E-07 9.360E-04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.19137593E-04 sigma(3 2)= 1.63457893E-05
sigma(2 2)= -1.19137593E-04 sigma(3 1)= 1.63457893E-05
sigma(3 3)= -1.19137593E-04 sigma(2 1)= 1.63457893E-05
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
maximum force difference= 2.682E-07 exceeds toldff= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3717255, 3.3717255, ]
- [ 3.3717255, 0.0000000, 3.3717255, ]
- [ 3.3717255, 3.3717255, 0.0000000, ]
lattice_lengths: [ 4.76834, 4.76834, 4.76834, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6663145E+01
convergence: {deltae: 1.428E-12, res2: 3.578E-10, residm: 5.765E-13, diffor: 2.682E-07, }
etotal : -1.14553382E+01
entropy : 0.00000000E+00
fermie : 6.10338950E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.19137593E-04, 1.63457893E-05, 1.63457893E-05, ]
- [ 1.63457893E-05, -1.19137593E-04, 1.63457893E-05, ]
- [ 1.63457893E-05, 1.63457893E-05, -1.19137593E-04, ]
pressure_GPa: 3.5051E+00
xred :
- [ -1.4087E-02, -1.4087E-02, -1.4087E-02, C]
- [ 2.3409E-01, 2.3409E-01, 2.3409E-01, C]
cartesian_forces: # hartree/bohr
- [ 9.36015750E-04, 9.36015750E-04, 9.36015750E-04, ]
- [ -9.36015750E-04, -9.36015750E-04, -9.36015750E-04, ]
force_length_stats: {min: 1.62122684E-03, max: 1.62122684E-03, mean: 1.62122684E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.32721950
2 1.11202 1.32002597
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.258919725946085
Compensation charge over fine fft grid = 0.258920512212160
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.48721 0.58744 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.58744 0.70526 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
-0.00000 -0.00000 -0.08174 0.00004 0.00004 -0.08120 0.00004 0.00004
-0.00000 -0.00000 0.00004 -0.08174 0.00004 0.00004 -0.08120 0.00004
-0.00000 -0.00000 0.00004 0.00004 -0.08174 0.00004 0.00004 -0.08120
-0.00000 -0.00000 -0.08120 0.00004 0.00004 -0.07630 0.00005 0.00005
-0.00000 -0.00000 0.00004 -0.08120 0.00004 0.00005 -0.07630 0.00005
-0.00000 -0.00000 0.00004 0.00004 -0.08120 0.00005 0.00005 -0.07630
Atom # 2
0.48721 0.58744 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.58744 0.70526 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08174 0.00004 0.00004 -0.08120 0.00004 0.00004
0.00000 0.00000 0.00004 -0.08174 0.00004 0.00004 -0.08120 0.00004
0.00000 0.00000 0.00004 0.00004 -0.08174 0.00004 0.00004 -0.08120
0.00000 0.00000 -0.08120 0.00004 0.00004 -0.07630 0.00005 0.00005
0.00000 0.00000 0.00004 -0.08120 0.00004 0.00005 -0.07630 0.00005
0.00000 0.00000 0.00004 0.00004 -0.08120 0.00005 0.00005 -0.07630
Total pseudopotential strength Dij (eV):
Atom # 1
13.25771 15.98516 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002
15.98516 19.19107 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003
-0.00003 -0.00004 -2.22415 0.00101 0.00101 -2.20952 0.00117 0.00117
-0.00003 -0.00004 0.00101 -2.22415 0.00101 0.00117 -2.20952 0.00117
-0.00003 -0.00004 0.00101 0.00101 -2.22415 0.00117 0.00117 -2.20952
-0.00002 -0.00003 -2.20952 0.00117 0.00117 -2.07632 0.00134 0.00134
-0.00002 -0.00003 0.00117 -2.20952 0.00117 0.00134 -2.07632 0.00134
-0.00002 -0.00003 0.00117 0.00117 -2.20952 0.00134 0.00134 -2.07632
Atom # 2
13.25771 15.98516 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002
15.98516 19.19107 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003
0.00003 0.00004 -2.22415 0.00101 0.00101 -2.20952 0.00117 0.00117
0.00003 0.00004 0.00101 -2.22415 0.00101 0.00117 -2.20952 0.00117
0.00003 0.00004 0.00101 0.00101 -2.22415 0.00117 0.00117 -2.20952
0.00002 0.00003 -2.20952 0.00117 0.00117 -2.07632 0.00134 0.00134
0.00002 0.00003 0.00117 -2.20952 0.00117 0.00134 -2.07632 0.00134
0.00002 0.00003 0.00117 0.00117 -2.20952 0.00134 0.00134 -2.07632
Augmentation waves occupancies Rhoij:
Atom # 1
1.93408 -0.26336 -0.00067 -0.00067 -0.00067 0.00093 0.00093 0.00093
-0.26336 0.06819 0.00237 0.00237 0.00237 -0.00233 -0.00233 -0.00233
-0.00067 0.00237 2.08177 -0.07165 -0.07165 -0.49628 0.06349 0.06349
-0.00067 0.00237 -0.07165 2.08177 -0.07165 0.06349 -0.49628 0.06349
-0.00067 0.00237 -0.07165 -0.07165 2.08177 0.06349 0.06349 -0.49628
0.00093 -0.00233 -0.49628 0.06349 0.06349 0.17637 -0.02875 -0.02875
0.00093 -0.00233 0.06349 -0.49628 0.06349 -0.02875 0.17637 -0.02875
0.00093 -0.00233 0.06349 0.06349 -0.49628 -0.02875 -0.02875 0.17637
Atom # 2
1.93408 -0.26336 0.00067 0.00067 0.00067 -0.00093 -0.00093 -0.00093
-0.26336 0.06819 -0.00237 -0.00237 -0.00237 0.00233 0.00233 0.00233
0.00067 -0.00237 2.08177 -0.07165 -0.07165 -0.49628 0.06349 0.06349
0.00067 -0.00237 -0.07165 2.08177 -0.07165 0.06349 -0.49628 0.06349
0.00067 -0.00237 -0.07165 -0.07165 2.08177 0.06349 0.06349 -0.49628
-0.00093 0.00233 -0.49628 0.06349 0.06349 0.17637 -0.02875 -0.02875
-0.00093 0.00233 0.06349 -0.49628 0.06349 -0.02875 0.17637 -0.02875
-0.00093 0.00233 0.06349 0.06349 -0.49628 -0.02875 -0.02875 0.17637
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-9.49953557242979E-02 -9.49953557242979E-02 -9.49953557242979E-02
1.57855458220661E+00 1.57855458220661E+00 1.57855458220661E+00
Reduced coordinates (xred)
-1.40870535441307E-02 -1.40870535441307E-02 -1.40870535441307E-02
2.34087053544131E-01 2.34087053544131E-01 2.34087053544131E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.36016E-04 9.36016E-04 (free atoms)
9.36015749647737E-04 9.36015749647737E-04 9.36015749647737E-04
-9.36015749647737E-04 -9.36015749647737E-04 -9.36015749647737E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-6.31197637055755E-03 -6.31197637055755E-03 -6.31197637055755E-03
6.31197637055755E-03 6.31197637055755E-03 6.31197637055755E-03
Scale of Primitive Cell (acell) [bohr]
6.74345102946507E+00 6.74345102946507E+00 6.74345102946507E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 3.37172551473254E+00 3.37172551473254E+00
3.37172551473254E+00 0.00000000000000E+00 3.37172551473254E+00
3.37172551473254E+00 3.37172551473254E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 7.66631452029208E+01
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
4.76833995153416E+00 4.76833995153416E+00 4.76833995153416E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.19137592887066E-04 1.63457893172180E-05 1.63457893172174E-05
1.63457893172180E-05 -1.19137592887066E-04 1.63457893172166E-05
1.63457893172174E-05 1.63457893172166E-05 -1.19137592887066E-04
Total energy (etotal) [Ha]= -1.14553381541529E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.39726E-04
Relative =-2.09272E-05
fconv : WARNING -
ntime= 3 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 1.1914E-02 > tolmxf= 1.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 28.216E-14; max= 57.650E-14
reduced coordinates (array xred) for 2 atoms
-0.014087053544 -0.014087053544 -0.014087053544
0.234087053544 0.234087053544 0.234087053544
rms dE/dt= 6.3120E-03; max dE/dt= 6.3120E-03; dE/dt below (all hartree)
1 -0.006311976371 -0.006311976371 -0.006311976371
2 0.006311976371 0.006311976371 0.006311976371
cartesian coordinates (angstrom) at end:
1 -0.05026937717120 -0.05026937717120 -0.05026937717120
2 0.83533510741905 0.83533510741905 0.83533510741905
cartesian forces (hartree/bohr) at end:
1 0.00093601574965 0.00093601574965 0.00093601574965
2 -0.00093601574965 -0.00093601574965 -0.00093601574965
frms,max,avg= 9.3601575E-04 9.3601575E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.04813186102730 0.04813186102730 0.04813186102730
2 -0.04813186102730 -0.04813186102730 -0.04813186102730
frms,max,avg= 4.8131861E-02 4.8131861E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.743451029465 6.743451029465 6.743451029465 bohr
= 3.568480592036 3.568480592036 3.568480592036 angstroms
prteigrs : about to open file t27_MPI4o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.61034 Average Vxc (hartree)= -0.49764
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 12, wtk= 0.33333, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.15581 0.01380 0.16193 0.22839 0.62701 0.82523 0.87993 0.89620
1.14269 1.26664 1.41412 1.53546
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 16.60817 Average Vxc (eV)= -13.54158
Eigenvalues ( eV ) for nkpt= 3 k points:
kpt# 1, nband= 12, wtk= 0.33333, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-4.23967 0.37564 4.40623 6.21469 17.06170 22.45561 23.94401 24.38675
31.09428 34.46708 38.48006 41.78206
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.03357455942904E+00
hartree : 9.82816741704552E-01
xc : -3.82049667960172E+00
Ewald energy : -1.27809036743991E+01
psp_core : 6.14668608314568E-01
local_psp : -5.25719474110797E+00
spherical_terms : 1.77219820383866E+00
internal : -1.14553369818219E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy : -1.14553369818219E+01
total_energy_eV : -3.11715571858011E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, itime: 3, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 6.92963548116214E-01
Ewald energy : -1.27809036743991E+01
psp_core : 6.14668608314568E-01
xc_dc : -1.09115263723909E-01
spherical_terms : 1.27048627539319E-01
internal : -1.14553381541529E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy_dc : -1.14553381541529E+01
total_energy_dc_eV : -3.11715603758758E+02
...
rms coord change= 1.4087E-02 atom, delta coord (reduced):
1 -0.014087053544 -0.014087053544 -0.014087053544
2 0.014087053544 0.014087053544 0.014087053544
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.19137593E-04 sigma(3 2)= 1.63457893E-05
sigma(2 2)= -1.19137593E-04 sigma(3 1)= 1.63457893E-05
sigma(3 3)= -1.19137593E-04 sigma(2 1)= 1.63457893E-05
-Cartesian components of stress tensor (GPa) [Pressure= 3.5051E+00 GPa]
- sigma(1 1)= -3.50514841E+00 sigma(3 2)= 4.80909644E-01
- sigma(2 2)= -3.50514841E+00 sigma(3 1)= 4.80909644E-01
- sigma(3 3)= -3.50514841E+00 sigma(2 1)= 4.80909644E-01
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 6.7434386789E+00 6.7434386789E+00 6.7434386789E+00 Bohr
acell2 6.7434510295E+00 6.7434510295E+00 6.7434510295E+00 Bohr
amu 1.20110000E+01
chksymtnons 0
diemac 1.20000000E+01
dilatmx 1.10000000E+00
ecut 1.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
enunit 2
etotal1 -1.1455338025E+01
etotal2 -1.1455338154E+01
fcart1 9.4960388605E-04 9.4960388605E-04 9.4960388605E-04
-9.4960388605E-04 -9.4960388605E-04 -9.4960388605E-04
fcart2 9.3601574965E-04 9.3601574965E-04 9.3601574965E-04
-9.3601574965E-04 -9.3601574965E-04 -9.3601574965E-04
- fftalg 512
ionmov 3
jdtset 1 2
kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kptopt 0
P mkmem 1
natom 2
nband 12
ndtset 2
ngfft 18 18 18
ngfftdg 36 36 36
nkpt 3
nstep1 7
nstep2 6
nsym 12
ntime 3
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
optcell 1
optforces 1
pawecutdg 5.00000000E+01 Hartree
pawmixdg 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 166
strten1 -1.1924308124E-04 -1.1924308124E-04 -1.1924308124E-04
1.6415453851E-05 1.6415453851E-05 1.6415453851E-05
strten2 -1.1913759289E-04 -1.1913759289E-04 -1.1913759289E-04
1.6345789317E-05 1.6345789317E-05 1.6345789317E-05
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 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
tnons 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
toldff 1.00000000E-07
tolmxf 1.00000000E-05
tsmear 1.00000000E-03 Hartree
typat 1 1
useylm 1
wtk 0.33333 0.33333 0.33333
xangst1 -5.0276644900E-02 -5.0276644900E-02 -5.0276644900E-02
8.3534093730E-01 8.3534093730E-01 8.3534093730E-01
xangst2 -5.0269377171E-02 -5.0269377171E-02 -5.0269377171E-02
8.3533510742E-01 8.3533510742E-01 8.3533510742E-01
xcart1 -9.5009089742E-02 -9.5009089742E-02 -9.5009089742E-02
1.5785655991E+00 1.5785655991E+00 1.5785655991E+00
xcart2 -9.4995355724E-02 -9.4995355724E-02 -9.4995355724E-02
1.5785545822E+00 1.5785545822E+00 1.5785545822E+00
xred1 -1.4089115994E-02 -1.4089115994E-02 -1.4089115994E-02
2.3408911599E-01 2.3408911599E-01 2.3408911599E-01
xred2 -1.4087053544E-02 -1.4087053544E-02 -1.4087053544E-02
2.3408705354E-01 2.3408705354E-01 2.3408705354E-01
znucl 6.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] 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= 1.5 wall= 2.7
================================================================================
Calculation completed.
.Delivered 7 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 9.6 wall= 10.9
Reference in New Issue View Git Blame Copy Permalink