mirror of https://github.com/abinit/abinit.git
995 lines
54 KiB
Plaintext
995 lines
54 KiB
Plaintext
|
|
.Version 10.2.2.5 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 25 Oct 2024.
|
|
- ( at 07h14 )
|
|
|
|
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk__baguetl/tests/TestBot_MPI4/paral_t30_MPI4/t30.abi
|
|
- output file -> t30_MPI4.abo
|
|
- root for input files -> t30_MPI4i
|
|
- root for output files -> t30_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 = 0 iscf = 17 lmnmax = 8
|
|
lnmax = 4 mgfft = 18 mpssoang = 2 mqgrid = 3001
|
|
natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 12 n1xccc = 1 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 64 nfft = 2916 nkpt = 1
|
|
Pmy_natom= 1
|
|
PAW method is used; the additional fine FFT grid is defined by:
|
|
mgfftf= 36 nfftf = 23328
|
|
================================================================================
|
|
P This job should need less than 12.782 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.049 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 = 0 iscf = 17 lmnmax = 8
|
|
lnmax = 4 mgfft = 18 mpssoang = 2 mqgrid = 3001
|
|
natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 12 n1xccc = 1 ntypat = 1
|
|
occopt = 1 xclevel = 1
|
|
- mband = 12 mffmem = 1 mkmem = 1
|
|
mpw = 65 nfft = 5832 nkpt = 1
|
|
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 14.841 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.714 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
|
|
bandpp1 6
|
|
bandpp2 3
|
|
chksymtnons 0
|
|
densfor_pred 6
|
|
diemac 1.20000000E+01
|
|
ecut 1.50000000E+01 Hartree
|
|
enunit 2
|
|
- fftalg 402
|
|
istwfk 1
|
|
jdtset 1 2
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 2
|
|
nband 12
|
|
ndtset 2
|
|
ngfft 18 18 18
|
|
ngfftdg 36 36 36
|
|
nkpt 1
|
|
nline 6
|
|
- npband1 2
|
|
- npband2 4
|
|
- npfft1 2
|
|
- npfft2 1
|
|
- np_slk 2
|
|
nspden 2
|
|
nsppol 2
|
|
nstep 4
|
|
nsym 12
|
|
ntypat 1
|
|
occ 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
paral_kgb 1
|
|
pawecutdg 5.00000000E+01 Hartree
|
|
pawmixdg1 1
|
|
pawmixdg2 0
|
|
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
|
|
spinmagntarget 0.00000000E+00
|
|
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
|
|
toldfe 1.00000000E-10 Hartree
|
|
typat 1 1
|
|
use_gemm_nonlop 1
|
|
useylm 1
|
|
wfoptalg1 1
|
|
wfoptalg2 111
|
|
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.
|
|
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: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 12, nsppol: 2, nspinor: 1, nspden: 2, mpw: 64, }
|
|
cutoff_energies: {ecut: 15.0, pawecutdg: 50.0, }
|
|
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: 1, }
|
|
...
|
|
|
|
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)= 15.000 => boxcut(ratio)= 2.09226
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 65.260241 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk__baguetl/tests/Pspdir/6c_lda.paw
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk__baguetl/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 64.000 64.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 17, nstep: 4, nline: 6, wfoptalg: 1, }
|
|
tolerances: {toldfe: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -10.528832089054 -1.053E+01 3.362E-02 9.521E+01
|
|
ETOT 2 -10.429248475347 9.958E-02 2.312E-03 9.378E+00
|
|
ETOT 3 -10.417978453885 1.127E-02 2.137E-03 1.510E-01
|
|
ETOT 4 -10.417942550518 3.590E-05 6.726E-04 2.440E-03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.13362923E-03 sigma(3 2)= -1.74300096E-03
|
|
sigma(2 2)= -8.13362923E-03 sigma(3 1)= -1.74300096E-03
|
|
sigma(3 3)= -8.13362923E-03 sigma(2 1)= -1.74300096E-03
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 4 was not enough SCF cycles to converge;
|
|
maximum energy difference= 3.590E-05 exceeds toldfe= 1.000E-10
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 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: 3.590E-05, res2: 2.440E-03, residm: 6.726E-04, diffor: null, }
|
|
etotal : -1.04179426E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 4.72917023E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.13362923E-03, -1.74300096E-03, -1.74300096E-03, ]
|
|
- [ -1.74300096E-03, -8.13362923E-03, -1.74300096E-03, ]
|
|
- [ -1.74300096E-03, -1.74300096E-03, -8.13362923E-03, ]
|
|
pressure_GPa: 2.3930E+02
|
|
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
|
|
- [ -2.35450172E-01, -2.35450172E-01, -2.35450172E-01, ]
|
|
- [ 2.35450172E-01, 2.35450172E-01, 2.35450172E-01, ]
|
|
force_length_stats: {min: 4.07811661E-01, max: 4.07811661E-01, mean: 4.07811661E-01, }
|
|
...
|
|
|
|
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 1.11202 0.715539 0.715539 1.431077 -0.000000
|
|
2 1.11202 0.720875 0.720875 1.441749 -0.000000
|
|
---------------------------------------------------------------------
|
|
Sum: 1.436413 1.436413 2.872826 -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 = 0.474959651923987
|
|
Compensation charge over fine fft grid = 0.475749963905554
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
0.48456 0.58393 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007
|
|
0.58393 0.70064 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
|
|
0.00004 0.00003 -0.07879 -0.00010 -0.00010 -0.07767 -0.00012 -0.00012
|
|
0.00004 0.00003 -0.00010 -0.07879 -0.00010 -0.00012 -0.07767 -0.00012
|
|
0.00004 0.00003 -0.00010 -0.00010 -0.07879 -0.00012 -0.00012 -0.07767
|
|
0.00007 0.00006 -0.07767 -0.00012 -0.00012 -0.07208 -0.00014 -0.00014
|
|
0.00007 0.00006 -0.00012 -0.07767 -0.00012 -0.00014 -0.07208 -0.00014
|
|
0.00007 0.00006 -0.00012 -0.00012 -0.07767 -0.00014 -0.00014 -0.07208
|
|
Atom # 1 - Spin component 2
|
|
0.48456 0.58393 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007
|
|
0.58393 0.70064 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
|
|
0.00004 0.00003 -0.07879 -0.00010 -0.00010 -0.07767 -0.00012 -0.00012
|
|
0.00004 0.00003 -0.00010 -0.07879 -0.00010 -0.00012 -0.07767 -0.00012
|
|
0.00004 0.00003 -0.00010 -0.00010 -0.07879 -0.00012 -0.00012 -0.07767
|
|
0.00007 0.00006 -0.07767 -0.00012 -0.00012 -0.07208 -0.00014 -0.00014
|
|
0.00007 0.00006 -0.00012 -0.07767 -0.00012 -0.00014 -0.07208 -0.00014
|
|
0.00007 0.00006 -0.00012 -0.00012 -0.07767 -0.00014 -0.00014 -0.07208
|
|
Atom # 2 - Spin component 1
|
|
0.48456 0.58393 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007
|
|
0.58393 0.70064 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
|
|
-0.00004 -0.00003 -0.07879 -0.00010 -0.00010 -0.07767 -0.00012 -0.00012
|
|
-0.00004 -0.00003 -0.00010 -0.07879 -0.00010 -0.00012 -0.07767 -0.00012
|
|
-0.00004 -0.00003 -0.00010 -0.00010 -0.07879 -0.00012 -0.00012 -0.07767
|
|
-0.00007 -0.00006 -0.07767 -0.00012 -0.00012 -0.07208 -0.00014 -0.00014
|
|
-0.00007 -0.00006 -0.00012 -0.07767 -0.00012 -0.00014 -0.07208 -0.00014
|
|
-0.00007 -0.00006 -0.00012 -0.00012 -0.07767 -0.00014 -0.00014 -0.07208
|
|
Atom # 2 - Spin component 2
|
|
0.48456 0.58393 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007
|
|
0.58393 0.70064 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
|
|
-0.00004 -0.00003 -0.07879 -0.00010 -0.00010 -0.07767 -0.00012 -0.00012
|
|
-0.00004 -0.00003 -0.00010 -0.07879 -0.00010 -0.00012 -0.07767 -0.00012
|
|
-0.00004 -0.00003 -0.00010 -0.00010 -0.07879 -0.00012 -0.00012 -0.07767
|
|
-0.00007 -0.00006 -0.07767 -0.00012 -0.00012 -0.07208 -0.00014 -0.00014
|
|
-0.00007 -0.00006 -0.00012 -0.07767 -0.00012 -0.00014 -0.07208 -0.00014
|
|
-0.00007 -0.00006 -0.00012 -0.00012 -0.07767 -0.00014 -0.00014 -0.07208
|
|
|
|
Total pseudopotential strength Dij (eV):
|
|
Atom # 1 - Spin component 1
|
|
13.18562 15.88966 0.00109 0.00109 0.00109 0.00192 0.00192 0.00192
|
|
15.88966 19.06538 0.00077 0.00077 0.00077 0.00169 0.00169 0.00169
|
|
0.00109 0.00077 -2.14405 -0.00280 -0.00280 -2.11346 -0.00333 -0.00333
|
|
0.00109 0.00077 -0.00280 -2.14405 -0.00280 -0.00333 -2.11346 -0.00333
|
|
0.00109 0.00077 -0.00280 -0.00280 -2.14405 -0.00333 -0.00333 -2.11346
|
|
0.00192 0.00169 -2.11346 -0.00333 -0.00333 -1.96129 -0.00394 -0.00394
|
|
0.00192 0.00169 -0.00333 -2.11346 -0.00333 -0.00394 -1.96129 -0.00394
|
|
0.00192 0.00169 -0.00333 -0.00333 -2.11346 -0.00394 -0.00394 -1.96129
|
|
Atom # 1 - Spin component 2
|
|
13.18562 15.88966 0.00109 0.00109 0.00109 0.00192 0.00192 0.00192
|
|
15.88966 19.06538 0.00077 0.00077 0.00077 0.00169 0.00169 0.00169
|
|
0.00109 0.00077 -2.14405 -0.00280 -0.00280 -2.11346 -0.00333 -0.00333
|
|
0.00109 0.00077 -0.00280 -2.14405 -0.00280 -0.00333 -2.11346 -0.00333
|
|
0.00109 0.00077 -0.00280 -0.00280 -2.14405 -0.00333 -0.00333 -2.11346
|
|
0.00192 0.00169 -2.11346 -0.00333 -0.00333 -1.96129 -0.00394 -0.00394
|
|
0.00192 0.00169 -0.00333 -2.11346 -0.00333 -0.00394 -1.96129 -0.00394
|
|
0.00192 0.00169 -0.00333 -0.00333 -2.11346 -0.00394 -0.00394 -1.96129
|
|
Atom # 2 - Spin component 1
|
|
13.18562 15.88966 -0.00109 -0.00109 -0.00109 -0.00192 -0.00192 -0.00192
|
|
15.88966 19.06538 -0.00077 -0.00077 -0.00077 -0.00169 -0.00169 -0.00169
|
|
-0.00109 -0.00077 -2.14405 -0.00280 -0.00280 -2.11346 -0.00333 -0.00333
|
|
-0.00109 -0.00077 -0.00280 -2.14405 -0.00280 -0.00333 -2.11346 -0.00333
|
|
-0.00109 -0.00077 -0.00280 -0.00280 -2.14405 -0.00333 -0.00333 -2.11346
|
|
-0.00192 -0.00169 -2.11346 -0.00333 -0.00333 -1.96129 -0.00394 -0.00394
|
|
-0.00192 -0.00169 -0.00333 -2.11346 -0.00333 -0.00394 -1.96129 -0.00394
|
|
-0.00192 -0.00169 -0.00333 -0.00333 -2.11346 -0.00394 -0.00394 -1.96129
|
|
Atom # 2 - Spin component 2
|
|
13.18562 15.88966 -0.00109 -0.00109 -0.00109 -0.00192 -0.00192 -0.00192
|
|
15.88966 19.06538 -0.00077 -0.00077 -0.00077 -0.00169 -0.00169 -0.00169
|
|
-0.00109 -0.00077 -2.14405 -0.00280 -0.00280 -2.11346 -0.00333 -0.00333
|
|
-0.00109 -0.00077 -0.00280 -2.14405 -0.00280 -0.00333 -2.11346 -0.00333
|
|
-0.00109 -0.00077 -0.00280 -0.00280 -2.14405 -0.00333 -0.00333 -2.11346
|
|
-0.00192 -0.00169 -2.11346 -0.00333 -0.00333 -1.96129 -0.00394 -0.00394
|
|
-0.00192 -0.00169 -0.00333 -2.11346 -0.00333 -0.00394 -1.96129 -0.00394
|
|
-0.00192 -0.00169 -0.00333 -0.00333 -2.11346 -0.00394 -0.00394 -1.96129
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.96317 -0.29595 -0.08549 -0.08549 -0.08549 0.04123 0.04123 0.04123
|
|
-0.29595 0.09254 0.00318 0.00318 0.00318 -0.01056 -0.01056 -0.01056
|
|
-0.08549 0.00318 0.59554 0.21176 0.21176 0.05842 -0.08020 -0.08020
|
|
-0.08549 0.00318 0.21176 0.59554 0.21176 -0.08020 0.05842 -0.08020
|
|
-0.08549 0.00318 0.21176 0.21176 0.59554 -0.08020 -0.08020 0.05842
|
|
0.04123 -0.01056 0.05842 -0.08020 -0.08020 0.03792 -0.01216 -0.01216
|
|
0.04123 -0.01056 -0.08020 0.05842 -0.08020 -0.01216 0.03792 -0.01216
|
|
0.04123 -0.01056 -0.08020 -0.08020 0.05842 -0.01216 -0.01216 0.03792
|
|
Atom # 1 - Spin component 2
|
|
0.96317 -0.29595 -0.08549 -0.08549 -0.08549 0.04123 0.04123 0.04123
|
|
-0.29595 0.09254 0.00318 0.00318 0.00318 -0.01056 -0.01056 -0.01056
|
|
-0.08549 0.00318 0.59554 0.21176 0.21176 0.05842 -0.08020 -0.08020
|
|
-0.08549 0.00318 0.21176 0.59554 0.21176 -0.08020 0.05842 -0.08020
|
|
-0.08549 0.00318 0.21176 0.21176 0.59554 -0.08020 -0.08020 0.05842
|
|
0.04123 -0.01056 0.05842 -0.08020 -0.08020 0.03792 -0.01216 -0.01216
|
|
0.04123 -0.01056 -0.08020 0.05842 -0.08020 -0.01216 0.03792 -0.01216
|
|
0.04123 -0.01056 -0.08020 -0.08020 0.05842 -0.01216 -0.01216 0.03792
|
|
Atom # 2 - Spin component 1
|
|
0.96317 -0.29595 0.08549 0.08549 0.08549 -0.04123 -0.04123 -0.04123
|
|
-0.29595 0.09254 -0.00318 -0.00318 -0.00318 0.01056 0.01056 0.01056
|
|
0.08549 -0.00318 0.59554 0.21176 0.21176 0.05842 -0.08020 -0.08020
|
|
0.08549 -0.00318 0.21176 0.59554 0.21176 -0.08020 0.05842 -0.08020
|
|
0.08549 -0.00318 0.21176 0.21176 0.59554 -0.08020 -0.08020 0.05842
|
|
-0.04123 0.01056 0.05842 -0.08020 -0.08020 0.03792 -0.01216 -0.01216
|
|
-0.04123 0.01056 -0.08020 0.05842 -0.08020 -0.01216 0.03792 -0.01216
|
|
-0.04123 0.01056 -0.08020 -0.08020 0.05842 -0.01216 -0.01216 0.03792
|
|
Atom # 2 - Spin component 2
|
|
0.96317 -0.29595 0.08549 0.08549 0.08549 -0.04123 -0.04123 -0.04123
|
|
-0.29595 0.09254 -0.00318 -0.00318 -0.00318 0.01056 0.01056 0.01056
|
|
0.08549 -0.00318 0.59554 0.21176 0.21176 0.05842 -0.08020 -0.08020
|
|
0.08549 -0.00318 0.21176 0.59554 0.21176 -0.08020 0.05842 -0.08020
|
|
0.08549 -0.00318 0.21176 0.21176 0.59554 -0.08020 -0.08020 0.05842
|
|
-0.04123 0.01056 0.05842 -0.08020 -0.08020 0.03792 -0.01216 -0.01216
|
|
-0.04123 0.01056 -0.08020 0.05842 -0.08020 -0.01216 0.03792 -0.01216
|
|
-0.04123 0.01056 -0.08020 -0.08020 0.05842 -0.01216 -0.01216 0.03792
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 89.743E-06; max= 67.255E-05
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.220000000000 0.220000000000 0.220000000000
|
|
rms dE/dt= 1.6482E+00; max dE/dt= 1.6482E+00; dE/dt below (all hartree)
|
|
1 1.648151207256 1.648151207256 1.648151207256
|
|
2 -1.648151207256 -1.648151207256 -1.648151207256
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.81493290122860 0.81493290122860 0.81493290122860
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.23545017246518 -0.23545017246518 -0.23545017246518
|
|
2 0.23545017246518 0.23545017246518 0.23545017246518
|
|
frms,max,avg= 2.3545017E-01 2.3545017E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -12.10733364712452 -12.10733364712452 -12.10733364712452
|
|
2 12.10733364712452 12.10733364712452 12.10733364712452
|
|
frms,max,avg= 1.2107334E+01 1.2107334E+01 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t30_MPI4o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.47292 Average Vxc (hartree)= -0.46280
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35856 0.29917 0.47292 0.47292 0.52364 0.52364 0.69360 0.80889
|
|
0.98758 1.25837 1.27127 1.35728
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35856 0.29917 0.47292 0.47292 0.52364 0.52364 0.69360 0.80889
|
|
0.98758 1.25837 1.27127 1.35728
|
|
Fermi (or HOMO) energy (eV) = 12.86873 Average Vxc (eV)= -12.59344
|
|
Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-9.75691 8.14088 12.86873 12.86873 14.24897 14.24897 18.87385 22.01107
|
|
26.87336 34.24203 34.59290 36.93347
|
|
Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-9.75691 8.14088 12.86873 12.86873 14.24897 14.24897 18.87385 22.01107
|
|
26.87336 34.24203 34.59290 36.93347
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.71367940188439E+00
|
|
hartree : 1.51788417884915E+00
|
|
xc : -3.90414108934718E+00
|
|
Ewald energy : -1.22408856604630E+01
|
|
psp_core : 5.49532697036699E-01
|
|
local_psp : -6.84472079353322E+00
|
|
spherical_terms : 1.79359077066355E+00
|
|
total_energy : -1.04150604949096E+01
|
|
total_energy_eV : -2.83408209052106E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 1.77289216051118E+00
|
|
Ewald energy : -1.22408856604630E+01
|
|
psp_core : 5.49532697036699E-01
|
|
xc_dc : -6.27764161303200E-01
|
|
spherical_terms : 1.28282413700585E-01
|
|
total_energy_dc : -1.04179425505177E+01
|
|
total_energy_dc_eV : -2.83486633773565E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.13362923E-03 sigma(3 2)= -1.74300096E-03
|
|
sigma(2 2)= -8.13362923E-03 sigma(3 1)= -1.74300096E-03
|
|
sigma(3 3)= -8.13362923E-03 sigma(2 1)= -1.74300096E-03
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.3930E+02 GPa]
|
|
- sigma(1 1)= -2.39299593E+02 sigma(3 2)= -5.12808500E+01
|
|
- sigma(2 2)= -2.39299593E+02 sigma(3 1)= -5.12808500E+01
|
|
- sigma(3 3)= -2.39299593E+02 sigma(2 1)= -5.12808500E+01
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 2, nkpt: 1, mband: 12, nsppol: 2, nspinor: 1, nspden: 2, mpw: 65, }
|
|
cutoff_energies: {ecut: 15.0, pawecutdg: 50.0, }
|
|
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: 1, }
|
|
...
|
|
|
|
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)= 15.000 => boxcut(ratio)= 2.09226
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
|
|
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
|
|
|
|
getcut : COMMENT -
|
|
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
|
|
is sufficient for exact treatment of convolution.
|
|
Such a large boxcut is a waste : you could raise ecut
|
|
e.g. ecut= 65.260241 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 65.000 65.000
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 4, nline: 6, wfoptalg: 111, }
|
|
tolerances: {toldfe: 1.00E-10, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -10.528832089054 -1.053E+01 3.362E-02 9.521E+01
|
|
ETOT 2 -10.429248476070 9.958E-02 2.312E-03 9.378E+00
|
|
ETOT 3 -10.417978451730 1.127E-02 2.137E-03 1.510E-01
|
|
ETOT 4 -10.417942550302 3.590E-05 6.726E-04 2.440E-03
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.13362928E-03 sigma(3 2)= -1.74300093E-03
|
|
sigma(2 2)= -8.13362928E-03 sigma(3 1)= -1.74300093E-03
|
|
sigma(3 3)= -8.13362928E-03 sigma(2 1)= -1.74300093E-03
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 4 was not enough SCF cycles to converge;
|
|
maximum energy difference= 3.590E-05 exceeds toldfe= 1.000E-10
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
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: 3.590E-05, res2: 2.440E-03, residm: 6.726E-04, diffor: null, }
|
|
etotal : -1.04179426E+01
|
|
entropy : 0.00000000E+00
|
|
fermie : 4.72917023E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ -8.13362928E-03, -1.74300093E-03, -1.74300093E-03, ]
|
|
- [ -1.74300093E-03, -8.13362928E-03, -1.74300093E-03, ]
|
|
- [ -1.74300093E-03, -1.74300093E-03, -8.13362928E-03, ]
|
|
pressure_GPa: 2.3930E+02
|
|
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
|
|
- [ -2.35450171E-01, -2.35450171E-01, -2.35450171E-01, ]
|
|
- [ 2.35450171E-01, 2.35450171E-01, 2.35450171E-01, ]
|
|
force_length_stats: {min: 4.07811659E-01, max: 4.07811659E-01, mean: 4.07811659E-01, }
|
|
...
|
|
|
|
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 1.11202 0.715539 0.715539 1.431077 0.000000
|
|
2 1.11202 0.720875 0.720875 1.441749 0.000000
|
|
---------------------------------------------------------------------
|
|
Sum: 1.436413 1.436413 2.872826 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 = 0.474959632648292
|
|
Compensation charge over fine fft grid = 0.475749955039486
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
0.48456 0.58393 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007
|
|
0.58393 0.70064 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
|
|
0.00004 0.00003 -0.07879 -0.00010 -0.00010 -0.07767 -0.00012 -0.00012
|
|
0.00004 0.00003 -0.00010 -0.07879 -0.00010 -0.00012 -0.07767 -0.00012
|
|
0.00004 0.00003 -0.00010 -0.00010 -0.07879 -0.00012 -0.00012 -0.07767
|
|
0.00007 0.00006 -0.07767 -0.00012 -0.00012 -0.07208 -0.00014 -0.00014
|
|
0.00007 0.00006 -0.00012 -0.07767 -0.00012 -0.00014 -0.07208 -0.00014
|
|
0.00007 0.00006 -0.00012 -0.00012 -0.07767 -0.00014 -0.00014 -0.07208
|
|
Atom # 1 - Spin component 2
|
|
0.48456 0.58393 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007
|
|
0.58393 0.70064 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
|
|
0.00004 0.00003 -0.07879 -0.00010 -0.00010 -0.07767 -0.00012 -0.00012
|
|
0.00004 0.00003 -0.00010 -0.07879 -0.00010 -0.00012 -0.07767 -0.00012
|
|
0.00004 0.00003 -0.00010 -0.00010 -0.07879 -0.00012 -0.00012 -0.07767
|
|
0.00007 0.00006 -0.07767 -0.00012 -0.00012 -0.07208 -0.00014 -0.00014
|
|
0.00007 0.00006 -0.00012 -0.07767 -0.00012 -0.00014 -0.07208 -0.00014
|
|
0.00007 0.00006 -0.00012 -0.00012 -0.07767 -0.00014 -0.00014 -0.07208
|
|
Atom # 2 - Spin component 1
|
|
0.48456 0.58393 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007
|
|
0.58393 0.70064 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
|
|
-0.00004 -0.00003 -0.07879 -0.00010 -0.00010 -0.07767 -0.00012 -0.00012
|
|
-0.00004 -0.00003 -0.00010 -0.07879 -0.00010 -0.00012 -0.07767 -0.00012
|
|
-0.00004 -0.00003 -0.00010 -0.00010 -0.07879 -0.00012 -0.00012 -0.07767
|
|
-0.00007 -0.00006 -0.07767 -0.00012 -0.00012 -0.07208 -0.00014 -0.00014
|
|
-0.00007 -0.00006 -0.00012 -0.07767 -0.00012 -0.00014 -0.07208 -0.00014
|
|
-0.00007 -0.00006 -0.00012 -0.00012 -0.07767 -0.00014 -0.00014 -0.07208
|
|
Atom # 2 - Spin component 2
|
|
0.48456 0.58393 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007
|
|
0.58393 0.70064 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
|
|
-0.00004 -0.00003 -0.07879 -0.00010 -0.00010 -0.07767 -0.00012 -0.00012
|
|
-0.00004 -0.00003 -0.00010 -0.07879 -0.00010 -0.00012 -0.07767 -0.00012
|
|
-0.00004 -0.00003 -0.00010 -0.00010 -0.07879 -0.00012 -0.00012 -0.07767
|
|
-0.00007 -0.00006 -0.07767 -0.00012 -0.00012 -0.07208 -0.00014 -0.00014
|
|
-0.00007 -0.00006 -0.00012 -0.07767 -0.00012 -0.00014 -0.07208 -0.00014
|
|
-0.00007 -0.00006 -0.00012 -0.00012 -0.07767 -0.00014 -0.00014 -0.07208
|
|
|
|
Total pseudopotential strength Dij (eV):
|
|
Atom # 1 - Spin component 1
|
|
13.18562 15.88966 0.00109 0.00109 0.00109 0.00192 0.00192 0.00192
|
|
15.88966 19.06538 0.00077 0.00077 0.00077 0.00169 0.00169 0.00169
|
|
0.00109 0.00077 -2.14405 -0.00280 -0.00280 -2.11346 -0.00333 -0.00333
|
|
0.00109 0.00077 -0.00280 -2.14405 -0.00280 -0.00333 -2.11346 -0.00333
|
|
0.00109 0.00077 -0.00280 -0.00280 -2.14405 -0.00333 -0.00333 -2.11346
|
|
0.00192 0.00169 -2.11346 -0.00333 -0.00333 -1.96129 -0.00394 -0.00394
|
|
0.00192 0.00169 -0.00333 -2.11346 -0.00333 -0.00394 -1.96129 -0.00394
|
|
0.00192 0.00169 -0.00333 -0.00333 -2.11346 -0.00394 -0.00394 -1.96129
|
|
Atom # 1 - Spin component 2
|
|
13.18562 15.88966 0.00109 0.00109 0.00109 0.00192 0.00192 0.00192
|
|
15.88966 19.06538 0.00077 0.00077 0.00077 0.00169 0.00169 0.00169
|
|
0.00109 0.00077 -2.14405 -0.00280 -0.00280 -2.11346 -0.00333 -0.00333
|
|
0.00109 0.00077 -0.00280 -2.14405 -0.00280 -0.00333 -2.11346 -0.00333
|
|
0.00109 0.00077 -0.00280 -0.00280 -2.14405 -0.00333 -0.00333 -2.11346
|
|
0.00192 0.00169 -2.11346 -0.00333 -0.00333 -1.96129 -0.00394 -0.00394
|
|
0.00192 0.00169 -0.00333 -2.11346 -0.00333 -0.00394 -1.96129 -0.00394
|
|
0.00192 0.00169 -0.00333 -0.00333 -2.11346 -0.00394 -0.00394 -1.96129
|
|
Atom # 2 - Spin component 1
|
|
13.18562 15.88966 -0.00109 -0.00109 -0.00109 -0.00192 -0.00192 -0.00192
|
|
15.88966 19.06538 -0.00077 -0.00077 -0.00077 -0.00169 -0.00169 -0.00169
|
|
-0.00109 -0.00077 -2.14405 -0.00280 -0.00280 -2.11346 -0.00333 -0.00333
|
|
-0.00109 -0.00077 -0.00280 -2.14405 -0.00280 -0.00333 -2.11346 -0.00333
|
|
-0.00109 -0.00077 -0.00280 -0.00280 -2.14405 -0.00333 -0.00333 -2.11346
|
|
-0.00192 -0.00169 -2.11346 -0.00333 -0.00333 -1.96129 -0.00394 -0.00394
|
|
-0.00192 -0.00169 -0.00333 -2.11346 -0.00333 -0.00394 -1.96129 -0.00394
|
|
-0.00192 -0.00169 -0.00333 -0.00333 -2.11346 -0.00394 -0.00394 -1.96129
|
|
Atom # 2 - Spin component 2
|
|
13.18562 15.88966 -0.00109 -0.00109 -0.00109 -0.00192 -0.00192 -0.00192
|
|
15.88966 19.06538 -0.00077 -0.00077 -0.00077 -0.00169 -0.00169 -0.00169
|
|
-0.00109 -0.00077 -2.14405 -0.00280 -0.00280 -2.11346 -0.00333 -0.00333
|
|
-0.00109 -0.00077 -0.00280 -2.14405 -0.00280 -0.00333 -2.11346 -0.00333
|
|
-0.00109 -0.00077 -0.00280 -0.00280 -2.14405 -0.00333 -0.00333 -2.11346
|
|
-0.00192 -0.00169 -2.11346 -0.00333 -0.00333 -1.96129 -0.00394 -0.00394
|
|
-0.00192 -0.00169 -0.00333 -2.11346 -0.00333 -0.00394 -1.96129 -0.00394
|
|
-0.00192 -0.00169 -0.00333 -0.00333 -2.11346 -0.00394 -0.00394 -1.96129
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.96317 -0.29595 -0.08549 -0.08549 -0.08549 0.04123 0.04123 0.04123
|
|
-0.29595 0.09254 0.00318 0.00318 0.00318 -0.01056 -0.01056 -0.01056
|
|
-0.08549 0.00318 0.59554 0.21176 0.21176 0.05842 -0.08020 -0.08020
|
|
-0.08549 0.00318 0.21176 0.59554 0.21176 -0.08020 0.05842 -0.08020
|
|
-0.08549 0.00318 0.21176 0.21176 0.59554 -0.08020 -0.08020 0.05842
|
|
0.04123 -0.01056 0.05842 -0.08020 -0.08020 0.03792 -0.01216 -0.01216
|
|
0.04123 -0.01056 -0.08020 0.05842 -0.08020 -0.01216 0.03792 -0.01216
|
|
0.04123 -0.01056 -0.08020 -0.08020 0.05842 -0.01216 -0.01216 0.03792
|
|
Atom # 1 - Spin component 2
|
|
0.96317 -0.29595 -0.08549 -0.08549 -0.08549 0.04123 0.04123 0.04123
|
|
-0.29595 0.09254 0.00318 0.00318 0.00318 -0.01056 -0.01056 -0.01056
|
|
-0.08549 0.00318 0.59554 0.21176 0.21176 0.05842 -0.08020 -0.08020
|
|
-0.08549 0.00318 0.21176 0.59554 0.21176 -0.08020 0.05842 -0.08020
|
|
-0.08549 0.00318 0.21176 0.21176 0.59554 -0.08020 -0.08020 0.05842
|
|
0.04123 -0.01056 0.05842 -0.08020 -0.08020 0.03792 -0.01216 -0.01216
|
|
0.04123 -0.01056 -0.08020 0.05842 -0.08020 -0.01216 0.03792 -0.01216
|
|
0.04123 -0.01056 -0.08020 -0.08020 0.05842 -0.01216 -0.01216 0.03792
|
|
Atom # 2 - Spin component 1
|
|
0.96317 -0.29595 0.08549 0.08549 0.08549 -0.04123 -0.04123 -0.04123
|
|
-0.29595 0.09254 -0.00318 -0.00318 -0.00318 0.01056 0.01056 0.01056
|
|
0.08549 -0.00318 0.59554 0.21176 0.21176 0.05842 -0.08020 -0.08020
|
|
0.08549 -0.00318 0.21176 0.59554 0.21176 -0.08020 0.05842 -0.08020
|
|
0.08549 -0.00318 0.21176 0.21176 0.59554 -0.08020 -0.08020 0.05842
|
|
-0.04123 0.01056 0.05842 -0.08020 -0.08020 0.03792 -0.01216 -0.01216
|
|
-0.04123 0.01056 -0.08020 0.05842 -0.08020 -0.01216 0.03792 -0.01216
|
|
-0.04123 0.01056 -0.08020 -0.08020 0.05842 -0.01216 -0.01216 0.03792
|
|
Atom # 2 - Spin component 2
|
|
0.96317 -0.29595 0.08549 0.08549 0.08549 -0.04123 -0.04123 -0.04123
|
|
-0.29595 0.09254 -0.00318 -0.00318 -0.00318 0.01056 0.01056 0.01056
|
|
0.08549 -0.00318 0.59554 0.21176 0.21176 0.05842 -0.08020 -0.08020
|
|
0.08549 -0.00318 0.21176 0.59554 0.21176 -0.08020 0.05842 -0.08020
|
|
0.08549 -0.00318 0.21176 0.21176 0.59554 -0.08020 -0.08020 0.05842
|
|
-0.04123 0.01056 0.05842 -0.08020 -0.08020 0.03792 -0.01216 -0.01216
|
|
-0.04123 0.01056 -0.08020 0.05842 -0.08020 -0.01216 0.03792 -0.01216
|
|
-0.04123 0.01056 -0.08020 -0.08020 0.05842 -0.01216 -0.01216 0.03792
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 89.743E-06; max= 67.255E-05
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.220000000000 0.220000000000 0.220000000000
|
|
rms dE/dt= 1.6482E+00; max dE/dt= 1.6482E+00; dE/dt below (all hartree)
|
|
1 1.648151196393 1.648151196393 1.648151196393
|
|
2 -1.648151196393 -1.648151196393 -1.648151196393
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.81493290122860 0.81493290122860 0.81493290122860
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.23545017091323 -0.23545017091323 -0.23545017091324
|
|
2 0.23545017091323 0.23545017091323 0.23545017091324
|
|
frms,max,avg= 2.3545017E-01 2.3545017E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -12.10733356732045 -12.10733356732045 -12.10733356732046
|
|
2 12.10733356732045 12.10733356732045 12.10733356732046
|
|
frms,max,avg= 1.2107334E+01 1.2107334E+01 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t30_MPI4o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.47292 Average Vxc (hartree)= -0.46280
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35856 0.29917 0.47292 0.47292 0.52364 0.52364 0.69360 0.80889
|
|
0.98758 1.25837 1.27127 1.35728
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35856 0.29917 0.47292 0.47292 0.52364 0.52364 0.69360 0.80889
|
|
0.98758 1.25837 1.27127 1.35728
|
|
Fermi (or HOMO) energy (eV) = 12.86873 Average Vxc (eV)= -12.59344
|
|
Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-9.75691 8.14088 12.86873 12.86873 14.24897 14.24897 18.87385 22.01107
|
|
26.87336 34.24203 34.59290 36.93347
|
|
Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-9.75691 8.14088 12.86873 12.86873 14.24897 14.24897 18.87385 22.01107
|
|
26.87336 34.24203 34.59290 36.93347
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.71367940215823E+00
|
|
hartree : 1.51788418481274E+00
|
|
xc : -3.90414107071679E+00
|
|
Ewald energy : -1.22408856604630E+01
|
|
psp_core : 5.49532697036699E-01
|
|
local_psp : -6.84472073551602E+00
|
|
spherical_terms : 1.79359070495284E+00
|
|
total_energy : -1.04150604777353E+01
|
|
total_energy_eV : -2.83408208584770E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 1.77289217096542E+00
|
|
Ewald energy : -1.22408856604630E+01
|
|
psp_core : 5.49532697036699E-01
|
|
xc_dc : -6.27764172797364E-01
|
|
spherical_terms : 1.28282414955838E-01
|
|
total_energy_dc : -1.04179425503024E+01
|
|
total_energy_dc_eV : -2.83486633767706E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.13362928E-03 sigma(3 2)= -1.74300093E-03
|
|
sigma(2 2)= -8.13362928E-03 sigma(3 1)= -1.74300093E-03
|
|
sigma(3 3)= -8.13362928E-03 sigma(2 1)= -1.74300093E-03
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.3930E+02 GPa]
|
|
- sigma(1 1)= -2.39299595E+02 sigma(3 2)= -5.12808493E+01
|
|
- sigma(2 2)= -2.39299595E+02 sigma(3 1)= -5.12808493E+01
|
|
- sigma(3 3)= -2.39299595E+02 sigma(2 1)= -5.12808493E+01
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
amu 1.20110000E+01
|
|
bandpp1 6
|
|
bandpp2 3
|
|
chksymtnons 0
|
|
densfor_pred 6
|
|
diemac 1.20000000E+01
|
|
ecut 1.50000000E+01 Hartree
|
|
enunit 2
|
|
etotal1 -1.0417942551E+01
|
|
etotal2 -1.0417942550E+01
|
|
fcart1 -2.3545017247E-01 -2.3545017247E-01 -2.3545017247E-01
|
|
2.3545017247E-01 2.3545017247E-01 2.3545017247E-01
|
|
fcart2 -2.3545017091E-01 -2.3545017091E-01 -2.3545017091E-01
|
|
2.3545017091E-01 2.3545017091E-01 2.3545017091E-01
|
|
- fftalg 402
|
|
istwfk 1
|
|
jdtset 1 2
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 2
|
|
nband 12
|
|
ndtset 2
|
|
ngfft 18 18 18
|
|
ngfftdg 36 36 36
|
|
nkpt 1
|
|
nline 6
|
|
- npband1 2
|
|
- npband2 4
|
|
- npfft1 2
|
|
- npfft2 1
|
|
- np_slk 2
|
|
nspden 2
|
|
nsppol 2
|
|
nstep 4
|
|
nsym 12
|
|
ntypat 1
|
|
occ 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
paral_kgb 1
|
|
pawecutdg 5.00000000E+01 Hartree
|
|
pawmixdg1 1
|
|
pawmixdg2 0
|
|
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
|
|
spinmagntarget 0.00000000E+00
|
|
strten1 -8.1336292293E-03 -8.1336292293E-03 -8.1336292293E-03
|
|
-1.7430009581E-03 -1.7430009581E-03 -1.7430009581E-03
|
|
strten2 -8.1336292816E-03 -8.1336292816E-03 -8.1336292816E-03
|
|
-1.7430009339E-03 -1.7430009339E-03 -1.7430009339E-03
|
|
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
|
|
toldfe 1.00000000E-10 Hartree
|
|
typat 1 1
|
|
use_gemm_nonlop 1
|
|
useylm 1
|
|
wfoptalg1 1
|
|
wfoptalg2 111
|
|
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
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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] Parallel eigensolvers in plane-wave Density Functional Theory
|
|
- A. Levitt and M. Torrent, Computer Phys. Comm. 187, 98-105 (2015).
|
|
- Comment: in case Chebyshev Filtering algorithm is used (wfoptalg=1/111).
|
|
- Strong suggestion to cite this paper in your publications.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#levitt2015
|
|
-
|
|
- [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
|
|
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [3] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [4] 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
|
|
-
|
|
- [5] 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
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 1.4 wall= 4.4
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 2 WARNINGs and 4 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 5.0 wall= 17.5
|