mirror of https://github.com/abinit/abinit.git
1566 lines
93 KiB
Plaintext
1566 lines
93 KiB
Plaintext
|
|
.Version 10.1.4.5 of ABINIT, released Sep 2024.
|
|
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
|
|
|
|
.Copyright (C) 1998-2025 ABINIT group .
|
|
ABINIT comes with ABSOLUTELY NO WARRANTY.
|
|
It is free software, and you are welcome to redistribute it
|
|
under certain conditions (GNU General Public License,
|
|
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
|
|
|
|
ABINIT is a project of the Universite Catholique de Louvain,
|
|
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
|
|
Please read https://docs.abinit.org/theory/acknowledgments for suggested
|
|
acknowledgments of the ABINIT effort.
|
|
For more information, see https://www.abinit.org .
|
|
|
|
.Starting date : Fri 13 Sep 2024.
|
|
- ( at 19h10 )
|
|
|
|
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t06/t06.abi
|
|
- output file -> t06.abo
|
|
- root for input files -> t06i
|
|
- root for output files -> t06o
|
|
|
|
DATASET 1 : space group Im -3 m (#229); Bravais cI (body-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 1.
|
|
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
|
|
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
|
|
occopt = 7 xclevel = 2
|
|
- mband = 14 mffmem = 1 mkmem = 14
|
|
mpw = 75 nfft = 1728 nkpt = 14
|
|
PAW method is used; the additional fine FFT grid is defined by:
|
|
mgfftf= 16 nfftf = 4096
|
|
================================================================================
|
|
P This job should need less than 5.021 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.451 Mbytes ; DEN or POT disk file : 0.065 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 2 : space group Im -3 m (#229); Bravais cI (body-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 2.
|
|
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
|
|
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
|
|
occopt = 7 xclevel = 2
|
|
- mband = 14 mffmem = 1 mkmem = 14
|
|
mpw = 75 nfft = 1728 nkpt = 14
|
|
PAW method is used; the additional fine FFT grid is defined by:
|
|
mgfftf= 16 nfftf = 4096
|
|
================================================================================
|
|
P This job should need less than 4.718 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.451 Mbytes ; DEN or POT disk file : 0.065 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 3 : space group Im -3 m (#229); Bravais cI (body-center cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 3.
|
|
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
|
|
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
|
|
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
|
|
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
|
|
occopt = 7 xclevel = 2
|
|
- mband = 14 mffmem = 1 mkmem = 14
|
|
mpw = 75 nfft = 1728 nkpt = 14
|
|
PAW method is used; the additional fine FFT grid is defined by:
|
|
mgfftf= 16 nfftf = 4096
|
|
================================================================================
|
|
P This job should need less than 4.833 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.451 Mbytes ; DEN or POT disk file : 0.065 Mbytes.
|
|
================================================================================
|
|
|
|
--------------------------------------------------------------------------------
|
|
------------- Echo of variables that govern the present computation ------------
|
|
--------------------------------------------------------------------------------
|
|
-
|
|
- outvars: echo of selected default values
|
|
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
|
|
-
|
|
- outvars: echo of global parameters not present in the input file
|
|
- max_nthreads = 0
|
|
-
|
|
-outvars: echo values of preprocessed input variables --------
|
|
acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
|
|
amu 5.58470000E+01
|
|
ecut 7.00000000E+00 Hartree
|
|
- fftalg 512
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 1
|
|
ixc 11
|
|
jdtset 1 2 3
|
|
kpt 8.33333333E-02 8.33333333E-02 8.33333333E-02
|
|
2.50000000E-01 8.33333333E-02 8.33333333E-02
|
|
4.16666667E-01 8.33333333E-02 8.33333333E-02
|
|
-8.33333333E-02 8.33333333E-02 8.33333333E-02
|
|
2.50000000E-01 2.50000000E-01 8.33333333E-02
|
|
-2.50000000E-01 2.50000000E-01 8.33333333E-02
|
|
-4.16666667E-01 4.16666667E-01 8.33333333E-02
|
|
-2.50000000E-01 4.16666667E-01 8.33333333E-02
|
|
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-4.16666667E-01 4.16666667E-01 2.50000000E-01
|
|
-4.16666667E-01 -4.16666667E-01 2.50000000E-01
|
|
-4.16666667E-01 4.16666667E-01 4.16666667E-01
|
|
kptrlatt 6 0 0 0 6 0 0 0 6
|
|
kptrlen 2.81631461E+01
|
|
maxnsym 48
|
|
P mkmem 14
|
|
natom 1
|
|
nband 14
|
|
ndtset 3
|
|
ngfft 12 12 12
|
|
ngfftdg 16 16 16
|
|
nkpt 14
|
|
nspden 2
|
|
nsppol 2
|
|
nstep 20
|
|
nsym 48
|
|
ntypat 1
|
|
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occopt 7
|
|
pawecutdg 1.20000000E+01 Hartree
|
|
pawlcutd1 10
|
|
pawlcutd2 10
|
|
pawlcutd3 3
|
|
pawlmix1 10
|
|
pawlmix2 1
|
|
pawlmix3 10
|
|
pawnhatxc1 1
|
|
pawnhatxc2 1
|
|
pawnhatxc3 0
|
|
pawnphi1 13
|
|
pawnphi2 13
|
|
pawnphi3 15
|
|
pawntheta1 12
|
|
pawntheta2 12
|
|
pawntheta3 15
|
|
pawnzlm1 1
|
|
pawnzlm2 0
|
|
pawnzlm3 1
|
|
pawstgylm1 1
|
|
pawstgylm2 0
|
|
pawstgylm3 1
|
|
prtden 0
|
|
prteig 0
|
|
prtwf1 1
|
|
prtwf2 0
|
|
prtwf3 0
|
|
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 229
|
|
spinat 0.0000000000E+00 0.0000000000E+00 5.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
|
|
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
|
|
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
|
|
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
|
|
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
|
|
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
|
|
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
|
|
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
|
|
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
|
|
-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
|
|
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
|
|
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 -1 -1 0 1 0 0 0 1 1 1 1 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 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
|
|
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
|
|
tolvrs 1.00000000E-09
|
|
tsmear 8.00000000E-03 Hartree
|
|
typat 1
|
|
useylm 1
|
|
wtk 0.03704 0.11111 0.05556 0.02778 0.11111 0.11111
|
|
0.11111 0.11111 0.11111 0.00926 0.02778 0.11111
|
|
0.03704 0.02778
|
|
znucl 26.00000
|
|
|
|
================================================================================
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 1.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 2.
|
|
|
|
chkinp: Checking input parameters for consistency, jdtset= 3.
|
|
|
|
================================================================================
|
|
== DATASET 1 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 1, }
|
|
dimensions: {natom: 1, nkpt: 14, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 75, }
|
|
cutoff_energies: {ecut: 7.0, pawecutdg: 12.0, }
|
|
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 8.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
|
|
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
|
|
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
|
|
Unit cell volume ucvol= 7.9610044E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 7.000 => boxcut(ratio)= 2.14653
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.19444
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26fe.paw
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26fe.paw
|
|
- iron - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1
|
|
- 26.00000 16.00000 20070813 znucl, zion, pspdat
|
|
7 11 2 0 594 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw3
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 2.02984247
|
|
3 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 594 , AA= 0.95337E-04 BB= 0.16949E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 590 , AA= 0.95337E-04 BB= 0.16949E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 683 , AA= 0.95337E-04 BB= 0.16949E-01
|
|
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
|
|
Radius for shape functions = sphere core radius
|
|
Radial grid used for partial waves is grid 1
|
|
Radial grid used for projectors is grid 2
|
|
Radial grid used for (t)core density is grid 1
|
|
Radial grid used for Vloc is grid 3
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
5.80402498E+02 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 70.611 70.585
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -125.94658406669 -1.26E+02 1.18E+01 1.41E+02 1.848
|
|
ETOT 2 -124.66552951523 1.28E+00 1.45E-02 1.98E+00 1.917
|
|
ETOT 3 -124.34922226898 3.16E-01 1.64E-01 2.31E+01 2.327
|
|
ETOT 4 -124.21532868252 1.34E-01 7.36E-03 8.47E+00 2.352
|
|
ETOT 5 -124.15161513043 6.37E-02 7.21E-03 7.22E-01 2.397
|
|
ETOT 6 -124.14719521975 4.42E-03 1.48E-03 3.79E-02 2.357
|
|
ETOT 7 -124.14707244422 1.23E-04 1.28E-05 1.14E-02 2.348
|
|
ETOT 8 -124.14696471304 1.08E-04 1.86E-05 2.64E-04 2.358
|
|
ETOT 9 -124.14697439318 -9.68E-06 1.52E-06 1.03E-03 2.364
|
|
ETOT 10 -124.14697250951 1.88E-06 3.01E-07 4.09E-04 2.366
|
|
ETOT 11 -124.14696952718 2.98E-06 3.99E-07 3.20E-05 2.364
|
|
ETOT 12 -124.14696932802 1.99E-07 8.82E-08 7.23E-07 2.364
|
|
ETOT 13 -124.14696932208 5.93E-09 1.71E-09 3.72E-08 2.364
|
|
ETOT 14 -124.14696932133 7.52E-10 7.67E-10 3.59E-09 2.364
|
|
ETOT 15 -124.14696932121 1.24E-10 2.26E-10 7.87E-10 2.364
|
|
|
|
At SCF step 15 nres2 = 7.87E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.74351510E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.74351510E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.74351510E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ -2.7100000, 2.7100000, 2.7100000, ]
|
|
- [ 2.7100000, -2.7100000, 2.7100000, ]
|
|
- [ 2.7100000, 2.7100000, -2.7100000, ]
|
|
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
|
|
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.9610044E+01
|
|
convergence: {deltae: 1.243E-10, res2: 7.874E-10, residm: 2.255E-10, diffor: null, }
|
|
etotal : -1.24146969E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.53142285E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.74351510E-02, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.74351510E-02, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.74351510E-02, ]
|
|
pressure_GPa: -5.1296E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.02984 8.394537 5.957862 14.352400 2.436675
|
|
---------------------------------------------------------------------
|
|
Sum: 8.394537 5.957862 14.352400 2.436675
|
|
Total magnetization (from the atomic spheres): 2.436675
|
|
Total magnetization (exact up - dn): 2.364224
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 9.485515950254340
|
|
Compensation charge over fine fft grid = 9.485511118135770
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.56946 0.26923 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.26923 0.06121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.84962 0.00000 0.00000 0.08309 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.84962 0.00000 0.00000 0.08309 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.84962 0.00000 0.00000 0.08309 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.08309 0.00000 0.00000 0.01635 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.08309 0.00000 0.00000 0.01635 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.08309 0.00000 0.00000 0.01635 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24665 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24665 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.25090 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24665 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-2.50897 0.25510 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.25510 0.06222 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.77189 0.00000 0.00000 0.07377 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.77189 0.00000 0.00000 0.07377 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.77189 0.00000 0.00000 0.07377 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07377 0.00000 0.00000 0.01702 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07377 0.00000 0.00000 0.01702 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07377 0.00000 0.00000 0.01702 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18937 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18937 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18529 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18937 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
1.00071 -0.01331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01331 0.64904 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.01438 0.00000 0.00000 0.11065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.01438 0.00000 0.00000 0.11065 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.01438 0.00000 0.00000 0.11065 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.11065 0.00000 0.00000 0.72375 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.11065 0.00000 0.00000 0.72375 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.11065 0.00000 0.00000 0.72375 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.07507 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.07507 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.09025 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.07507 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
1.00112 -0.00824 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00824 0.66733 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.01523 0.00000 0.00000 0.12742 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.01523 0.00000 0.00000 0.12742 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.01523 0.00000 0.00000 0.12742 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.12742 0.00000 0.00000 0.92684 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.12742 0.00000 0.00000 0.92684 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.12742 0.00000 0.00000 0.92684 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65404 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65404 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.43213 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65404 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 12.204E-13; max= 22.553E-11
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
|
|
= 2.868140470558 2.868140470558 2.868140470558 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.25314 Average Vxc (hartree)= -0.50267
|
|
Magnetization (Bohr magneton)= 2.36422389E+00
|
|
Total spin up = 9.18211194E+00 Total spin down = 6.81788806E+00
|
|
Eigenvalues (hartree) for nkpt= 14 k points, SPIN UP:
|
|
kpt# 1, nband= 14, wtk= 0.03704, kpt= 0.0833 0.0833 0.0833 (reduced coord)
|
|
-3.03516 -1.76534 -1.76104 -1.76104 0.02001 0.15440 0.15440 0.19647
|
|
0.21309 0.21309 0.96947 0.96947 1.08767 1.21982
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 14 k points, SPIN DOWN:
|
|
kpt# 1, nband= 14, wtk= 0.03704, kpt= 0.0833 0.0833 0.0833 (reduced coord)
|
|
-2.93400 -1.66662 -1.66186 -1.66186 0.02599 0.23036 0.23036 0.27821
|
|
0.30945 0.30945 0.97641 0.97641 1.11649 1.20863
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997 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.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.87950016260706E+00
|
|
hartree : 2.33006224832424E+01
|
|
xc : -1.17281771658375E+01
|
|
Ewald energy : -8.59449965935601E+01
|
|
psp_core : 7.29056874017293E+00
|
|
local_psp : -5.92055092258046E+01
|
|
spherical_terms : -7.73844882363802E+00
|
|
internal : -1.24146440422818E+02
|
|
'-kT*entropy' : -5.30244197547329E-04
|
|
total_energy : -1.24146970667015E+02
|
|
total_energy_eV : -3.37821087387631E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.48754543411580E+01
|
|
Ewald energy : -8.59449965935601E+01
|
|
psp_core : 7.29056874017293E+00
|
|
xc_dc : -1.97165189963358E+01
|
|
spherical_terms : -1.09000378861299E+01
|
|
internal : -1.24146439077011E+02
|
|
'-kT*entropy' : -5.30244197547329E-04
|
|
total_energy_dc : -1.24146969321208E+02
|
|
total_energy_dc_eV : -3.37821083725505E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.74351510E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.74351510E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.74351510E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.1296E+02 GPa]
|
|
- sigma(1 1)= 5.12959766E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.12959766E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.12959766E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 2 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 2, }
|
|
dimensions: {natom: 1, nkpt: 14, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 75, }
|
|
cutoff_energies: {ecut: 7.0, pawecutdg: 12.0, }
|
|
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 8.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
|
|
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
|
|
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
|
|
Unit cell volume ucvol= 7.9610044E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 7.000 => boxcut(ratio)= 2.14653
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.19444
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t06o_DS1_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 70.611 70.585
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -124.14696932120 -1.24E+02 3.36E-11 5.28E-09 2.364
|
|
ETOT 2 -124.14696932127 -6.37E-11 5.62E-12 1.08E-08 2.364
|
|
ETOT 3 -124.14696932128 -1.09E-11 1.10E-10 6.30E-09 2.364
|
|
ETOT 4 -124.14696932127 7.23E-12 9.99E-11 4.71E-09 2.364
|
|
ETOT 5 -124.14696932123 4.31E-11 7.51E-11 3.39E-09 2.364
|
|
ETOT 6 -124.14696932122 3.75E-12 6.05E-11 3.32E-09 2.364
|
|
ETOT 7 -124.14696932119 3.12E-11 4.65E-11 1.81E-09 2.364
|
|
ETOT 8 -124.14696932119 1.31E-12 3.58E-11 2.03E-09 2.364
|
|
ETOT 9 -124.14696932117 2.13E-11 2.64E-11 8.53E-10 2.364
|
|
|
|
At SCF step 9 nres2 = 8.53E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.74358198E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.74358198E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.74358198E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ -2.7100000, 2.7100000, 2.7100000, ]
|
|
- [ 2.7100000, -2.7100000, 2.7100000, ]
|
|
- [ 2.7100000, 2.7100000, -2.7100000, ]
|
|
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
|
|
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.9610044E+01
|
|
convergence: {deltae: 2.133E-11, res2: 8.531E-10, residm: 2.640E-11, diffor: null, }
|
|
etotal : -1.24146969E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.53140249E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.74358198E-02, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.74358198E-02, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.74358198E-02, ]
|
|
pressure_GPa: -5.1298E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.02984 8.394548 5.957865 14.352412 2.436683
|
|
---------------------------------------------------------------------
|
|
Sum: 8.394548 5.957865 14.352412 2.436683
|
|
Total magnetization (from the atomic spheres): 2.436683
|
|
Total magnetization (exact up - dn): 2.364232
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 9.485503291019048
|
|
Compensation charge over fine fft grid = 9.485527562264352
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.56947 0.26923 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.26923 0.06121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.84962 0.00000 0.00000 0.08309 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.84962 0.00000 0.00000 0.08309 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.84962 0.00000 0.00000 0.08309 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.08309 0.00000 0.00000 0.01635 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.08309 0.00000 0.00000 0.01635 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.08309 0.00000 0.00000 0.01635 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24665 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24665 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.25091 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24665 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-2.50898 0.25510 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.25510 0.06222 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.77189 0.00000 0.00000 0.07377 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.77189 0.00000 0.00000 0.07377 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.77189 0.00000 0.00000 0.07377 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07377 0.00000 0.00000 0.01702 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07377 0.00000 0.00000 0.01702 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07377 0.00000 0.00000 0.01702 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18937 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18937 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18530 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18937 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
1.00071 -0.01331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01331 0.64904 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.01438 0.00000 0.00000 0.11065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.01438 0.00000 0.00000 0.11065 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.01438 0.00000 0.00000 0.11065 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.11065 0.00000 0.00000 0.72374 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.11065 0.00000 0.00000 0.72374 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.11065 0.00000 0.00000 0.72374 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.07507 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.07507 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.09025 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.07507 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
1.00112 -0.00824 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00824 0.66732 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.01523 0.00000 0.00000 0.12742 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.01523 0.00000 0.00000 0.12742 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.01523 0.00000 0.00000 0.12742 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.12742 0.00000 0.00000 0.92683 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.12742 0.00000 0.00000 0.92683 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.12742 0.00000 0.00000 0.92683 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65404 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65404 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.43213 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.65404 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 87.878E-13; max= 26.403E-12
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
|
|
= 2.868140470558 2.868140470558 2.868140470558 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.25314 Average Vxc (hartree)= -0.50267
|
|
Magnetization (Bohr magneton)= 2.36423164E+00
|
|
Total spin up = 9.18211582E+00 Total spin down = 6.81788418E+00
|
|
Eigenvalues (hartree) for nkpt= 14 k points, SPIN UP:
|
|
kpt# 1, nband= 14, wtk= 0.03704, kpt= 0.0833 0.0833 0.0833 (reduced coord)
|
|
-3.03517 -1.76535 -1.76104 -1.76104 0.02001 0.15440 0.15440 0.19646
|
|
0.21309 0.21309 0.96947 0.96947 1.08767 1.21982
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 14 k points, SPIN DOWN:
|
|
kpt# 1, nband= 14, wtk= 0.03704, kpt= 0.0833 0.0833 0.0833 (reduced coord)
|
|
-2.93400 -1.66663 -1.66186 -1.66186 0.02599 0.23036 0.23036 0.27821
|
|
0.30944 0.30944 0.97640 0.97640 1.11648 1.20863
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.99997 0.99997 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.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.87950220566356E+00
|
|
hartree : 2.33006122219337E+01
|
|
xc : -1.17281756382284E+01
|
|
Ewald energy : -8.59449965935601E+01
|
|
psp_core : 7.29056874017293E+00
|
|
local_psp : -5.92054961269305E+01
|
|
spherical_terms : -7.73848077418002E+00
|
|
internal : -1.24146465965129E+02
|
|
'-kT*entropy' : -5.30228941418285E-04
|
|
total_energy : -1.24146996194070E+02
|
|
total_energy_eV : -3.37821156850280E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.48754936202485E+01
|
|
Ewald energy : -8.59449965935601E+01
|
|
psp_core : 7.29056874017293E+00
|
|
xc_dc : -1.97165091641983E+01
|
|
spherical_terms : -1.09000084543954E+01
|
|
internal : -1.24146439092229E+02
|
|
'-kT*entropy' : -5.30228941418285E-04
|
|
total_energy_dc : -1.24146969321171E+02
|
|
total_energy_dc_eV : -3.37821083725402E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.74358198E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.74358198E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.74358198E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.1298E+02 GPa]
|
|
- sigma(1 1)= 5.12979441E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.12979441E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.12979441E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 1, nkpt: 14, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 75, }
|
|
cutoff_energies: {ecut: 7.0, pawecutdg: 12.0, }
|
|
electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 8.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
|
|
...
|
|
|
|
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
|
|
|
|
Exchange-correlation functional for the present dataset will be:
|
|
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
|
|
Citation for XC functional:
|
|
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018
|
|
R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018
|
|
R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000
|
|
Unit cell volume ucvol= 7.9610044E+01 bohr^3
|
|
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
|
|
ecut(hartree)= 7.000 => boxcut(ratio)= 2.14653
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 12.000 => boxcut(ratio)= 2.19444
|
|
--------------------------------------------------------------------------------
|
|
|
|
-inwffil : will read wavefunctions from disk file t06o_DS1_WFK
|
|
_setup2: Arith. and geom. avg. npw (full set) are 70.611 70.585
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2 magn
|
|
ETOT 1 -124.14641761978 -1.24E+02 6.19E-09 3.73E-04 2.378
|
|
ETOT 2 -124.14642157748 -3.96E-06 9.42E-10 6.93E-05 2.380
|
|
ETOT 3 -124.14642340142 -1.82E-06 1.47E-06 2.48E-04 2.382
|
|
ETOT 4 -124.14642170445 1.70E-06 6.24E-07 2.16E-06 2.381
|
|
ETOT 5 -124.14642184880 -1.44E-07 2.04E-08 4.14E-07 2.381
|
|
ETOT 6 -124.14642186415 -1.53E-08 3.35E-09 4.59E-09 2.381
|
|
ETOT 7 -124.14642186387 2.78E-10 2.66E-10 2.63E-10 2.381
|
|
|
|
At SCF step 7 nres2 = 2.63E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.74370088E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.74370088E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.74370088E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ -2.7100000, 2.7100000, 2.7100000, ]
|
|
- [ 2.7100000, -2.7100000, 2.7100000, ]
|
|
- [ 2.7100000, 2.7100000, -2.7100000, ]
|
|
lattice_lengths: [ 4.69386, 4.69386, 4.69386, ]
|
|
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 7.9610044E+01
|
|
convergence: {deltae: 2.785E-10, res2: 2.626E-10, residm: 2.661E-10, diffor: null, }
|
|
etotal : -1.24146422E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.53647106E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.74370088E-02, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.74370088E-02, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.74370088E-02, ]
|
|
pressure_GPa: -5.1301E+02
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic and magnetization densities in atomic spheres:
|
|
---------------------------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
|
|
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
|
|
1 2.02984 8.402760 5.950420 14.353180 2.452339
|
|
---------------------------------------------------------------------
|
|
Sum: 8.402760 5.950420 14.353180 2.452339
|
|
Total magnetization (from the atomic spheres): 2.452339
|
|
Total magnetization (exact up - dn): 2.381462
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 9.486586518370794
|
|
Compensation charge over fine fft grid = 9.486588357941752
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1 - Spin component 1
|
|
-2.56935 0.26920 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.26920 0.06122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.84947 0.00000 0.00000 0.08307 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.84947 0.00000 0.00000 0.08307 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.84947 0.00000 0.00000 0.08307 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.08307 0.00000 0.00000 0.01635 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.08307 0.00000 0.00000 0.01635 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.08307 0.00000 0.00000 0.01635 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24825 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24825 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24825 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24825 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
-2.50856 0.25498 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.25498 0.06223 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.77134 0.00000 0.00000 0.07370 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.77134 0.00000 0.00000 0.07370 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.77134 0.00000 0.00000 0.07370 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07370 0.00000 0.00000 0.01703 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07370 0.00000 0.00000 0.01703 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07370 0.00000 0.00000 0.01703 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18733 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18733 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18733 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18733 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
1.00072 -0.01326 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.01326 0.64565 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.01439 0.00000 0.00000 0.11079 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.01439 0.00000 0.00000 0.11079 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.01439 0.00000 0.00000 0.11079 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.11079 0.00000 0.00000 0.72367 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.11079 0.00000 0.00000 0.72367 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.11079 0.00000 0.00000 0.72367 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.07922 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.07922 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.08863 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.07922 ...
|
|
... only 12 components have been written...
|
|
Atom # 1 - Spin component 2
|
|
1.00113 -0.00811 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.00811 0.66670 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.01525 0.00000 0.00000 0.12771 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.01525 0.00000 0.00000 0.12771 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.01525 0.00000 0.00000 0.12771 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.12771 0.00000 0.00000 0.91804 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.12771 0.00000 0.00000 0.91804 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.12771 0.00000 0.00000 0.91804 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.64380 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.64380 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.44478 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.64380 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 32.194E-13; max= 26.613E-11
|
|
reduced coordinates (array xred) for 1 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
|
|
= 2.868140470558 2.868140470558 2.868140470558 angstroms
|
|
Fermi (or HOMO) energy (hartree) = 0.25365 Average Vxc (hartree)= -0.50258
|
|
Magnetization (Bohr magneton)= 2.38146141E+00
|
|
Total spin up = 9.19073071E+00 Total spin down = 6.80926929E+00
|
|
Eigenvalues (hartree) for nkpt= 14 k points, SPIN UP:
|
|
kpt# 1, nband= 14, wtk= 0.03704, kpt= 0.0833 0.0833 0.0833 (reduced coord)
|
|
-3.03499 -1.76520 -1.76089 -1.76089 0.01995 0.15264 0.15264 0.19446
|
|
0.21623 0.21623 0.96949 0.96949 1.08741 1.21976
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
|
|
1.00000 1.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
Eigenvalues (hartree) for nkpt= 14 k points, SPIN DOWN:
|
|
kpt# 1, nband= 14, wtk= 0.03704, kpt= 0.0833 0.0833 0.0833 (reduced coord)
|
|
-2.93328 -1.66597 -1.66121 -1.66121 0.02621 0.23263 0.23263 0.28078
|
|
0.30700 0.30700 0.97665 0.97665 1.11696 1.20886
|
|
occupation numbers for kpt# 1
|
|
1.00000 1.00000 1.00000 1.00000 1.00000 0.99990 0.99990 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.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 9.88132890333588E+00
|
|
hartree : 2.33054249571768E+01
|
|
xc : -1.17294883947239E+01
|
|
Ewald energy : -8.59449965935601E+01
|
|
psp_core : 7.29056874017293E+00
|
|
local_psp : -5.92118231938195E+01
|
|
spherical_terms : -7.73698104607589E+00
|
|
internal : -1.24145966627494E+02
|
|
'-kT*entropy' : -4.53656194328862E-04
|
|
total_energy : -1.24146420283688E+02
|
|
total_energy_eV : -3.37819589718433E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 3, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.48695780975360E+01
|
|
Ewald energy : -8.59449965935601E+01
|
|
psp_core : 7.29056874017293E+00
|
|
xc_dc : -1.97209135922290E+01
|
|
spherical_terms : -1.09010486645272E+01
|
|
internal : -1.24145968207679E+02
|
|
'-kT*entropy' : -4.53656194328862E-04
|
|
total_energy_dc : -1.24146421863874E+02
|
|
total_energy_dc_eV : -3.37819594018336E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.74370088E-02 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.74370088E-02 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.74370088E-02 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.1301E+02 GPa]
|
|
- sigma(1 1)= 5.13014425E+02 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.13014425E+02 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.13014425E+02 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
|
|
amu 5.58470000E+01
|
|
ecut 7.00000000E+00 Hartree
|
|
etotal1 -1.2414696932E+02
|
|
etotal2 -1.2414696932E+02
|
|
etotal3 -1.2414642186E+02
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
getwfk1 0
|
|
getwfk2 1
|
|
getwfk3 1
|
|
ixc 11
|
|
jdtset 1 2 3
|
|
kpt 8.33333333E-02 8.33333333E-02 8.33333333E-02
|
|
2.50000000E-01 8.33333333E-02 8.33333333E-02
|
|
4.16666667E-01 8.33333333E-02 8.33333333E-02
|
|
-8.33333333E-02 8.33333333E-02 8.33333333E-02
|
|
2.50000000E-01 2.50000000E-01 8.33333333E-02
|
|
-2.50000000E-01 2.50000000E-01 8.33333333E-02
|
|
-4.16666667E-01 4.16666667E-01 8.33333333E-02
|
|
-2.50000000E-01 4.16666667E-01 8.33333333E-02
|
|
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
-4.16666667E-01 4.16666667E-01 2.50000000E-01
|
|
-4.16666667E-01 -4.16666667E-01 2.50000000E-01
|
|
-4.16666667E-01 4.16666667E-01 4.16666667E-01
|
|
kptrlatt 6 0 0 0 6 0 0 0 6
|
|
kptrlen 2.81631461E+01
|
|
maxnsym 48
|
|
P mkmem 14
|
|
natom 1
|
|
nband 14
|
|
ndtset 3
|
|
ngfft 12 12 12
|
|
ngfftdg 16 16 16
|
|
nkpt 14
|
|
nspden 2
|
|
nsppol 2
|
|
nstep 20
|
|
nsym 48
|
|
ntypat 1
|
|
occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.011500 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.928188 0.000154 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000001 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.931268 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.820885 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.982683 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.986635 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.999972
|
|
0.999972 0.000005 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.721381 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.988829
|
|
0.988829 0.963660 0.000335 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.999993
|
|
0.999190 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.982000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.999990 0.000229 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.209748 0.209748 0.000046 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.006580 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.016114 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.011501 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.928205 0.000154 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000001 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.931281 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.820881 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.982688 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.986639 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.999972
|
|
0.999972 0.000005 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.721325 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.988829
|
|
0.988829 0.963661 0.000335 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.999993
|
|
0.999190 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.981993 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.999990 0.000229 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.209748 0.209748 0.000046 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.006580 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.016113 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occ3 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.029445 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.973566 0.000124 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000001 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.955706 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.720764 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.995114 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 1.000000 0.996386 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.999899
|
|
0.999899 0.000001 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.684365 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.973446
|
|
0.973278 0.924269 0.002176 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 0.999970
|
|
0.998598 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.989328 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.999969 0.000282 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.126904 0.126462 0.000009 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.002503 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.007065 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occopt 7
|
|
pawecutdg 1.20000000E+01 Hartree
|
|
pawlcutd1 10
|
|
pawlcutd2 10
|
|
pawlcutd3 3
|
|
pawlmix1 10
|
|
pawlmix2 1
|
|
pawlmix3 10
|
|
pawnhatxc1 1
|
|
pawnhatxc2 1
|
|
pawnhatxc3 0
|
|
pawnphi1 13
|
|
pawnphi2 13
|
|
pawnphi3 15
|
|
pawntheta1 12
|
|
pawntheta2 12
|
|
pawntheta3 15
|
|
pawnzlm1 1
|
|
pawnzlm2 0
|
|
pawnzlm3 1
|
|
pawstgylm1 1
|
|
pawstgylm2 0
|
|
pawstgylm3 1
|
|
prtden 0
|
|
prteig 0
|
|
prtwf1 1
|
|
prtwf2 0
|
|
prtwf3 0
|
|
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 229
|
|
spinat 0.0000000000E+00 0.0000000000E+00 5.0000000000E+00
|
|
strten1 1.7435151004E-02 1.7435151004E-02 1.7435151004E-02
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 1.7435819759E-02 1.7435819759E-02 1.7435819759E-02
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 1.7437008838E-02 1.7437008838E-02 1.7437008838E-02
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
|
|
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
|
|
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
|
|
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
|
|
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
|
|
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
|
|
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
|
|
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
|
|
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
|
|
-1 -1 -1 1 0 0 0 1 0 1 1 1 -1 0 0 0 -1 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
|
|
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
|
|
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
-1 -1 -1 0 1 0 0 0 1 1 1 1 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 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
|
|
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
|
|
tolvrs 1.00000000E-09
|
|
tsmear 8.00000000E-03 Hartree
|
|
typat 1
|
|
useylm 1
|
|
wtk 0.03704 0.11111 0.05556 0.02778 0.11111 0.11111
|
|
0.11111 0.11111 0.11111 0.00926 0.02778 0.11111
|
|
0.03704 0.02778
|
|
znucl 26.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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= 4.2 wall= 4.3
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 12 WARNINGs and 4 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 4.2 wall= 4.3
|