scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/libxc/Refs/t53.abo

1563 lines
84 KiB
Plaintext
Raw Permalink Blame History

.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h01 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/libxc_t53/t53.abi
- output file -> t53.abo
- root for input files -> t53i
- root for output files -> t53o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/C.GGA_X_PBE+GGA_C_PBE-paw.xml
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 4
mpw = 117 nfft = 3375 nkpt = 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 2.518 Mbytes of memory.
P Max. in XC chain
P 12 blocks of mpw integer numbers, for 0.005 Mbytes.
P 56 blocks of mpw real(dp) numbers, for 0.050 Mbytes.
P 30 blocks of nfft (fine grid) real(dp) numbers, for 0.938 Mbytes.
P 2 blocks of nfft (coarse grid) integer numbers, for 0.026 Mbytes.
P 18 blocks of nfft (coarse grid) real(dp) numbers, for 0.463 Mbytes.
P Additional integer numbers, for 0.037 Mbytes.
P Additional real(dp) numbers, for 0.761 Mbytes.
P With residue estimated to be 0.237 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 2.411 Mbytes.
P Main chain + nonlop.f + opernl.f 2.349 Mbytes.
P XC chain 2.518 Mbytes.
P mkrho chain 2.147 Mbytes.
P fourdp chain 2.144 Mbytes.
- parallel k-point chain 2.093 Mbytes.
P newvtr chain 2.144 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 4
mpw = 117 nfft = 3375 nkpt = 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 2.647 Mbytes of memory.
P Max. in XC chain
P 12 blocks of mpw integer numbers, for 0.005 Mbytes.
P 56 blocks of mpw real(dp) numbers, for 0.050 Mbytes.
P 34 blocks of nfft (fine grid) real(dp) numbers, for 1.063 Mbytes.
P 2 blocks of nfft (coarse grid) integer numbers, for 0.026 Mbytes.
P 18 blocks of nfft (coarse grid) real(dp) numbers, for 0.463 Mbytes.
P Additional integer numbers, for 0.038 Mbytes.
P Additional real(dp) numbers, for 0.764 Mbytes.
P With residue estimated to be 0.237 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 2.539 Mbytes.
P Main chain + nonlop.f + opernl.f 2.477 Mbytes.
P XC chain 2.647 Mbytes.
P mkrho chain 2.276 Mbytes.
P fourdp chain 2.273 Mbytes.
- parallel k-point chain 2.222 Mbytes.
P newvtr chain 2.273 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 4
mpw = 117 nfft = 3375 nkpt = 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 2.647 Mbytes of memory.
P Max. in XC chain
P 12 blocks of mpw integer numbers, for 0.005 Mbytes.
P 56 blocks of mpw real(dp) numbers, for 0.050 Mbytes.
P 34 blocks of nfft (fine grid) real(dp) numbers, for 1.063 Mbytes.
P 2 blocks of nfft (coarse grid) integer numbers, for 0.026 Mbytes.
P 18 blocks of nfft (coarse grid) real(dp) numbers, for 0.463 Mbytes.
P Additional integer numbers, for 0.038 Mbytes.
P Additional real(dp) numbers, for 0.764 Mbytes.
P With residue estimated to be 0.237 Mbytes.
P
P Comparison of the memory needs of different chains
P Main chain + fourwf.f 2.539 Mbytes.
P Main chain + nonlop.f + opernl.f 2.477 Mbytes.
P XC chain 2.647 Mbytes.
P mkrho chain 2.276 Mbytes.
P fourdp chain 2.273 Mbytes.
- parallel k-point chain 2.222 Mbytes.
P newvtr chain 2.273 Mbytes.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.038 Mbytes ; DEN or POT disk file : 0.033 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 6.7406526010E+00 6.7406526010E+00 6.7406526010E+00 Bohr
amu 1.20110000E+01
densfor_pred1 2
densfor_pred2 5
densfor_pred3 6
diemac 1.20000000E+01
ecut 1.00000000E+01 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
istwfk 1 0 0 0
ixc1 11
ixc2 -428
ixc3 -428
jdtset 1 2 3
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.33333333E-01
3.33333333E-01 0.00000000E+00 3.33333333E-01
-3.33333333E-01 0.00000000E+00 3.33333333E-01
0.00000000E+00 3.33333333E-01 3.33333333E-01
3.33333333E-01 3.33333333E-01 3.33333333E-01
-3.33333333E-01 3.33333333E-01 3.33333333E-01
0.00000000E+00 -3.33333333E-01 3.33333333E-01
3.33333333E-01 -3.33333333E-01 3.33333333E-01
-3.33333333E-01 -3.33333333E-01 3.33333333E-01
0.00000000E+00 0.00000000E+00 -3.33333333E-01
3.33333333E-01 0.00000000E+00 -3.33333333E-01
-3.33333333E-01 0.00000000E+00 -3.33333333E-01
0.00000000E+00 3.33333333E-01 -3.33333333E-01
3.33333333E-01 3.33333333E-01 -3.33333333E-01
-3.33333333E-01 3.33333333E-01 -3.33333333E-01
0.00000000E+00 -3.33333333E-01 -3.33333333E-01
3.33333333E-01 -3.33333333E-01 -3.33333333E-01
-3.33333333E-01 -3.33333333E-01 -3.33333333E-01
kptns_hf3 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.33333333E-01
3.33333333E-01 0.00000000E+00 3.33333333E-01
-3.33333333E-01 0.00000000E+00 3.33333333E-01
0.00000000E+00 3.33333333E-01 3.33333333E-01
3.33333333E-01 3.33333333E-01 3.33333333E-01
-3.33333333E-01 3.33333333E-01 3.33333333E-01
0.00000000E+00 -3.33333333E-01 3.33333333E-01
3.33333333E-01 -3.33333333E-01 3.33333333E-01
-3.33333333E-01 -3.33333333E-01 3.33333333E-01
0.00000000E+00 0.00000000E+00 -3.33333333E-01
3.33333333E-01 0.00000000E+00 -3.33333333E-01
-3.33333333E-01 0.00000000E+00 -3.33333333E-01
0.00000000E+00 3.33333333E-01 -3.33333333E-01
3.33333333E-01 3.33333333E-01 -3.33333333E-01
-3.33333333E-01 3.33333333E-01 -3.33333333E-01
0.00000000E+00 -3.33333333E-01 -3.33333333E-01
3.33333333E-01 -3.33333333E-01 -3.33333333E-01
-3.33333333E-01 -3.33333333E-01 -3.33333333E-01
kptrlatt 3 0 0 0 3 0 0 0 3
kptrlen 1.42990835E+01
P mkmem 4
natom 2
nband 5
nbandhf 4
ndtset 3
ngfft 15 15 15
ngfftdg 16 16 16
nkpt 4
nkpthf 27
nstep1 10
nstep2 1
nstep3 1
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000
pawecutdg 1.20000000E+01 Hartree
prtvol 10
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 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
toldfe1 1.00000000E-12 Hartree
toldfe2 1.00000000E-07 Hartree
toldfe3 1.00000000E-07 Hartree
typat 1 1
usefock1 0
usefock2 1
usefock3 1
useylm 1
wtk 0.03704 0.29630 0.22222 0.44444
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.9174993187E-01 8.9174993187E-01 8.9174993187E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6851631502E+00 1.6851631502E+00 1.6851631502E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
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: 2, nkpt: 4, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 117, }
cutoff_energies: {ecut: 10.0, pawecutdg: 12.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703263 3.3703263 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703263 0.0000000 3.3703263 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703263 3.3703263 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567743E+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= 15 15 15
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07387
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.15267
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/C.GGA_X_PBE+GGA_C_PBE-paw.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/C.GGA_X_PBE+GGA_C_PBE-paw.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/C.GGA_X_PBE+GGA_C_PBE-paw.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.51316612
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 884 , AA= 0.20016E-02 BB= 0.12010E-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 = 1.51316612
mmax= 884
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 767 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
7.14503006E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 5 bands with npw= 113 for ikpt= 1 by node 0
P newkpt: treating 5 bands with npw= 117 for ikpt= 2 by node 0
P newkpt: treating 5 bands with npw= 113 for ikpt= 3 by node 0
P newkpt: treating 5 bands with npw= 116 for ikpt= 4 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 115.519 115.508
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 10, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -11.445448984202 -1.145E+01 1.078E-01 1.880E+00
prteigrs : about to open file t53o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.32483 Average Vxc (hartree)= -0.50821
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.44752 0.32303 0.32380 0.32483 0.54310
kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord)
-0.33840 -0.00775 0.24204 0.24346 0.64172
kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord)
-0.30097 0.06587 0.13776 0.14400 0.50604
kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord)
-0.17726 -0.05569 0.00074 0.16490 0.63338
ETOT 2 -11.456822627754 -1.137E-02 4.397E-04 1.807E-01
prteigrs : about to open file t53o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.35945 Average Vxc (hartree)= -0.49567
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.42574 0.35945 0.35945 0.35945 0.56993
kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord)
-0.31515 0.01843 0.27565 0.27565 0.66815
kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord)
-0.27826 0.09754 0.16710 0.16710 0.51665
kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord)
-0.15439 -0.03969 0.01961 0.18961 0.59781
ETOT 3 -11.455230296789 1.592E-03 2.002E-05 3.284E-03
prteigrs : about to open file t53o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.37591 Average Vxc (hartree)= -0.48796
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.41529 0.37591 0.37591 0.37591 0.58202
kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord)
-0.30406 0.03057 0.29079 0.29079 0.68018
kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord)
-0.26700 0.11187 0.18041 0.18041 0.52656
kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord)
-0.14171 -0.02685 0.03028 0.20340 0.60710
ETOT 4 -11.455324588157 -9.429E-05 6.152E-05 7.855E-05
prteigrs : about to open file t53o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.37704 Average Vxc (hartree)= -0.48637
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.41441 0.37704 0.37704 0.37704 0.58266
kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord)
-0.30323 0.03152 0.29177 0.29177 0.68082
kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord)
-0.26616 0.11265 0.18132 0.18132 0.52800
kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord)
-0.14103 -0.02606 0.03147 0.20432 0.60871
ETOT 5 -11.455325100146 -5.120E-07 1.525E-06 4.803E-06
prteigrs : about to open file t53o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.37695 Average Vxc (hartree)= -0.48649
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.41445 0.37695 0.37695 0.37695 0.58261
kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord)
-0.30327 0.03146 0.29170 0.29170 0.68071
kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord)
-0.26620 0.11261 0.18124 0.18124 0.52790
kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord)
-0.14106 -0.02610 0.03138 0.20424 0.60859
ETOT 6 -11.455325176205 -7.606E-08 9.732E-06 8.519E-09
prteigrs : about to open file t53o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.37698 Average Vxc (hartree)= -0.48646
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.41442 0.37698 0.37698 0.37698 0.58262
kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord)
-0.30323 0.03148 0.29172 0.29172 0.68071
kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord)
-0.26617 0.11264 0.18126 0.18126 0.52794
kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord)
-0.14102 -0.02607 0.03140 0.20426 0.60863
ETOT 7 -11.455325176658 -4.532E-10 2.438E-07 8.428E-10
prteigrs : about to open file t53o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.37698 Average Vxc (hartree)= -0.48646
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.41441 0.37698 0.37698 0.37698 0.58262
kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord)
-0.30323 0.03149 0.29172 0.29172 0.68070
kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord)
-0.26616 0.11265 0.18127 0.18127 0.52795
kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord)
-0.14102 -0.02606 0.03141 0.20427 0.60863
ETOT 8 -11.455325176667 -9.409E-12 1.648E-06 9.108E-13
prteigrs : about to open file t53o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.37698 Average Vxc (hartree)= -0.48646
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.41442 0.37698 0.37698 0.37698 0.58262
kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord)
-0.30323 0.03149 0.29172 0.29172 0.68070
kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord)
-0.26617 0.11265 0.18126 0.18126 0.52794
kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord)
-0.14102 -0.02607 0.03141 0.20427 0.60863
ETOT 9 -11.455325176653 1.462E-11 4.130E-08 2.648E-14
prteigrs : about to open file t53o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.37698 Average Vxc (hartree)= -0.48646
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.41442 0.37698 0.37698 0.37698 0.58262
kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord)
-0.30323 0.03149 0.29172 0.29172 0.68070
kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord)
-0.26617 0.11265 0.18126 0.18126 0.52794
kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord)
-0.14102 -0.02607 0.03141 0.20427 0.60863
ETOT 10 -11.455325176651 2.093E-12 2.822E-07 5.331E-15
prteigrs : about to open file t53o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.37698 Average Vxc (hartree)= -0.48646
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.41442 0.37698 0.37698 0.37698 0.58262
kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord)
-0.30323 0.03149 0.29172 0.29172 0.68070
kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord)
-0.26617 0.11265 0.18126 0.18126 0.52794
kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord)
-0.14102 -0.02607 0.03141 0.20427 0.60863
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.64724335E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.64724335E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -9.64724335E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
maximum energy difference= 2.093E-12 exceeds toldfe= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3703263, 3.3703263, ]
- [ 3.3703263, 0.0000000, 3.3703263, ]
- [ 3.3703263, 3.3703263, 0.0000000, ]
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6567743E+01
convergence: {deltae: 2.093E-12, res2: 5.331E-15, residm: 2.822E-07, diffor: null, }
etotal : -1.14553252E+01
entropy : 0.00000000E+00
fermie : 3.76980678E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -9.64724335E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -9.64724335E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -9.64724335E-05, ]
pressure_GPa: 2.8383E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ -3.99463581E-28, 7.98927161E-29, 2.39678148E-28, ]
- [ 3.99463581E-28, -7.98927161E-29, -2.39678148E-28, ]
force_length_stats: {min: 4.72651683E-28, max: 4.72651683E-28, mean: 4.72651683E-28, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.51317 2.68532739
2 1.51317 2.68532739
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.409585692734977
Compensation charge over fine fft grid = 0.409605039445259
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.44842 -3.46664 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-3.46664 24.52594 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08151 0.00000 0.00000 -0.05349 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08151 0.00000 0.00000 -0.05349 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08151 0.00000 0.00000 -0.05349
0.00000 0.00000 -0.05349 0.00000 0.00000 5.81661 0.00000 0.00000
0.00000 0.00000 0.00000 -0.05349 0.00000 0.00000 5.81661 0.00000
0.00000 0.00000 0.00000 0.00000 -0.05349 0.00000 0.00000 5.81661
Atom # 2
0.44842 -3.46664 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-3.46664 24.52594 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08151 0.00000 0.00000 -0.05349 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08151 0.00000 0.00000 -0.05349 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08151 0.00000 0.00000 -0.05349
0.00000 0.00000 -0.05349 0.00000 0.00000 5.81661 0.00000 0.00000
0.00000 0.00000 0.00000 -0.05349 0.00000 0.00000 5.81661 0.00000
0.00000 0.00000 0.00000 0.00000 -0.05349 0.00000 0.00000 5.81661
Augmentation waves occupancies Rhoij:
Atom # 1
1.68955 0.02293 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02293 0.00042 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.56513 0.00000 0.00000 0.04727 0.00000 0.00000
0.00000 0.00000 0.00000 1.56513 0.00000 0.00000 0.04727 0.00000
0.00000 0.00000 0.00000 0.00000 1.56513 0.00000 0.00000 0.04727
0.00000 0.00000 0.04727 0.00000 0.00000 0.00170 0.00000 0.00000
0.00000 0.00000 0.00000 0.04727 0.00000 0.00000 0.00170 0.00000
0.00000 0.00000 0.00000 0.00000 0.04727 0.00000 0.00000 0.00170
Atom # 2
1.68955 0.02293 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02293 0.00042 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.56513 0.00000 0.00000 0.04727 0.00000 0.00000
0.00000 0.00000 0.00000 1.56513 0.00000 0.00000 0.04727 0.00000
0.00000 0.00000 0.00000 0.00000 1.56513 0.00000 0.00000 0.04727
0.00000 0.00000 0.04727 0.00000 0.00000 0.00170 0.00000 0.00000
0.00000 0.00000 0.00000 0.04727 0.00000 0.00000 0.00170 0.00000
0.00000 0.00000 0.00000 0.00000 0.04727 0.00000 0.00000 0.00170
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.108E-09; max= 28.216E-08
0.0000 0.0000 0.0000 1 2.15537E-18 kpt; spin; max resid(k); each band:
2.12E-20 2.16E-18 2.83E-19 1.04E-18 9.88E-19
0.3333 0.0000 0.0000 1 2.82155E-07 kpt; spin; max resid(k); each band:
2.24E-19 1.63E-18 4.24E-20 1.23E-18 2.82E-07
0.3333 0.3333 0.0000 1 2.74595E-18 kpt; spin; max resid(k); each band:
1.72E-18 1.71E-19 1.45E-19 1.45E-19 2.75E-18
-0.3333 0.3333 0.0000 1 2.83452E-18 kpt; spin; max resid(k); each band:
1.90E-19 1.60E-18 1.58E-18 1.32E-19 2.83E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 9.8322E-28; max dE/dt= 1.6156E-27; dE/dt below (all hartree)
1 -0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 -0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89174993186803 0.89174993186803 0.89174993186803
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.7288558E-28 3.9946358E-28 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.4032339E-26 2.0541241E-26 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.740652601000 6.740652601000 6.740652601000 bohr
= 3.566999727472 3.566999727472 3.566999727472 angstroms
prteigrs : about to open file t53o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.37698 Average Vxc (hartree)= -0.48646
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.41442 0.37698 0.37698 0.37698 0.58262
kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord)
-0.30323 0.03149 0.29172 0.29172 0.68070
kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord)
-0.26617 0.11265 0.18126 0.18126 0.52794
kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord)
-0.14102 -0.02607 0.03141 0.20427 0.60863
Total charge density [el/Bohr^3]
) Maximum= 2.7676E-01 at reduced coord. 0.0625 0.0625 0.8125
)Next maximum= 2.7676E-01 at reduced coord. 0.1875 0.1875 0.4375
) Minimum= 1.1842E-02 at reduced coord. 0.5000 0.5000 0.5000
)Next minimum= 1.1842E-02 at reduced coord. 0.7500 0.7500 0.7500
Integrated= 8.0000E+00
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 6.49678110959531E+00
hartree : 1.00712345933206E+00
xc : -4.25709524581431E+00
Ewald energy : -1.27864130979666E+01
psp_core : 9.33164515583050E-01
local_psp : -4.77555458676796E+00
spherical_terms : 1.92666883395336E+00
total_energy : -1.14553250120851E+01
total_energy_eV : -3.11715246144907E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 3.91647534422271E-01
Ewald energy : -1.27864130979666E+01
psp_core : 9.33164515583050E-01
xc_dc : -8.81762673031098E-01
spherical_terms : 8.88038544341782E-01
total_energy_dc : -1.14553251766506E+01
total_energy_dc_eV : -3.11715250622963E+02
...
===> extra information on forces <===
ewald contribution to reduced grads
1 -0.000000000000 -0.000000000000 -0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
nonlocal contribution to red. grads
1 -0.000000000000 0.000000000000 -0.000000000000
2 -0.000000000000 -0.000000000000 -0.000000000000
local psp contribution to red. grads
1 -0.000000000226 -0.000000000226 -0.000000000226
2 0.000000000226 0.000000000226 0.000000000226
core charge xc contribution to reduced grads
1 0.000000000225 0.000000000225 0.000000000225
2 -0.000000000225 -0.000000000225 -0.000000000225
residual contribution to red. grads
1 0.000000000001 0.000000000001 0.000000000001
2 -0.000000000001 -0.000000000001 -0.000000000001
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.64724335E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -9.64724335E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -9.64724335E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.8383E+00 GPa]
- sigma(1 1)= -2.83831651E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.83831651E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.83831651E+00 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: 2, nkpt: 4, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 117, }
cutoff_energies: {ecut: 10.0, pawecutdg: 12.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703263 3.3703263 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703263 0.0000000 3.3703263 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703263 3.3703263 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567743E+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= 15 15 15
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07387
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.15267
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/C.GGA_X_PBE+GGA_C_PBE-paw.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/C.GGA_X_PBE+GGA_C_PBE-paw.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/C.GGA_X_PBE+GGA_C_PBE-paw.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.51316612
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 884 , AA= 0.20016E-02 BB= 0.12010E-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 = 1.51316612
mmax= 884
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 767 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53o_DS1_WFK
P newkpt: treating 5 bands with npw= 113 for ikpt= 1 by node 0
P newkpt: treating 5 bands with npw= 117 for ikpt= 2 by node 0
P newkpt: treating 5 bands with npw= 113 for ikpt= 3 by node 0
P newkpt: treating 5 bands with npw= 116 for ikpt= 4 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 115.519 115.508
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 1, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -11.459369399759 -1.146E+01 2.860E-08 8.516E-03
prteigrs : about to open file t53o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.34403 Average Vxc (hartree)= -0.39401
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.51388 0.34403 0.34403 0.34403 0.61421
kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord)
-0.39410 -0.02797 0.25260 0.25260 0.71832
kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord)
-0.35401 0.05774 0.13352 0.13352 0.55368
kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord)
-0.21922 -0.09319 -0.02551 0.15813 0.63810
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.99237956E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.99237956E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.99237956E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum energy difference= 1.146E+01 exceeds toldfe= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3703263, 3.3703263, ]
- [ 3.3703263, 0.0000000, 3.3703263, ]
- [ 3.3703263, 3.3703263, 0.0000000, ]
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6567743E+01
convergence: {deltae: -1.146E+01, res2: 8.516E-03, residm: 2.860E-08, diffor: null, }
etotal : -1.14593694E+01
entropy : 0.00000000E+00
fermie : 3.44033769E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.99237956E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.99237956E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.99237956E-04, ]
pressure_GPa: -2.6456E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ 4.82535848E-20, -2.59436320E-20, -2.59436320E-20, ]
- [ -4.82535848E-20, 2.59436320E-20, 2.59436320E-20, ]
force_length_stats: {min: 6.06180875E-20, max: 6.06180875E-20, mean: 6.06180875E-20, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.51317 2.67773732
2 1.51317 2.67773732
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.409585708567298
Compensation charge over fine fft grid = 0.398191928011470
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.43217 -3.29495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-3.29495 22.84121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.06728 0.00000 0.00000 -0.15456 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06728 0.00000 0.00000 -0.15456 0.00000
0.00000 0.00000 0.00000 0.00000 -0.06728 0.00000 0.00000 -0.15456
0.00000 0.00000 -0.15456 0.00000 0.00000 6.40010 0.00000 0.00000
0.00000 0.00000 0.00000 -0.15456 0.00000 0.00000 6.40010 0.00000
0.00000 0.00000 0.00000 0.00000 -0.15456 0.00000 0.00000 6.40010
Atom # 2
0.43217 -3.29495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-3.29495 22.84121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.06728 0.00000 0.00000 -0.15456 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06728 0.00000 0.00000 -0.15456 0.00000
0.00000 0.00000 0.00000 0.00000 -0.06728 0.00000 0.00000 -0.15456
0.00000 0.00000 -0.15456 0.00000 0.00000 6.40010 0.00000 0.00000
0.00000 0.00000 0.00000 -0.15456 0.00000 0.00000 6.40010 0.00000
0.00000 0.00000 0.00000 0.00000 -0.15456 0.00000 0.00000 6.40010
Augmentation waves occupancies Rhoij:
Atom # 1
1.70477 0.02505 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02505 0.00046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.57821 0.00000 0.00000 0.05067 0.00000 0.00000
0.00000 0.00000 0.00000 1.57821 0.00000 0.00000 0.05067 0.00000
0.00000 0.00000 0.00000 0.00000 1.57821 0.00000 0.00000 0.05067
0.00000 0.00000 0.05067 0.00000 0.00000 0.00188 0.00000 0.00000
0.00000 0.00000 0.00000 0.05067 0.00000 0.00000 0.00188 0.00000
0.00000 0.00000 0.00000 0.00000 0.05067 0.00000 0.00000 0.00188
Atom # 2
1.70477 0.02505 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02505 0.00046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.57821 0.00000 0.00000 0.05067 0.00000 0.00000
0.00000 0.00000 0.00000 1.57821 0.00000 0.00000 0.05067 0.00000
0.00000 0.00000 0.00000 0.00000 1.57821 0.00000 0.00000 0.05067
0.00000 0.00000 0.05067 0.00000 0.00000 0.00188 0.00000 0.00000
0.00000 0.00000 0.00000 0.05067 0.00000 0.00000 0.00188 0.00000
0.00000 0.00000 0.00000 0.00000 0.05067 0.00000 0.00000 0.00188
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.782E-10; max= 28.603E-09
0.0000 0.0000 0.0000 1 2.10049E-12 kpt; spin; max resid(k); each band:
2.10E-12 8.53E-14 8.53E-14 8.53E-14 4.03E-13
0.3333 0.0000 0.0000 1 3.31968E-09 kpt; spin; max resid(k); each band:
3.32E-09 2.30E-09 1.91E-09 1.18E-11 2.39E-09
0.3333 0.3333 0.0000 1 2.86025E-08 kpt; spin; max resid(k); each band:
2.86E-08 1.99E-10 3.36E-11 3.36E-11 2.11E-09
-0.3333 0.3333 0.0000 1 5.58743E-09 kpt; spin; max resid(k); each band:
5.59E-09 2.83E-09 3.48E-09 1.42E-12 7.50E-10
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.2860E-19; max dE/dt= 1.7488E-19; dE/dt below (all hartree)
1 0.000000000000 -0.000000000000 -0.000000000000
2 -0.000000000000 -0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89174993186803 0.89174993186803 0.89174993186803
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 3.4997869E-20 4.8253585E-20 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 1.7996626E-18 2.4812989E-18 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.740652601000 6.740652601000 6.740652601000 bohr
= 3.566999727472 3.566999727472 3.566999727472 angstroms
prteigrs : about to open file t53o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.34403 Average Vxc (hartree)= -0.39401
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.51388 0.34403 0.34403 0.34403 0.61421
kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord)
-0.39410 -0.02797 0.25260 0.25260 0.71832
kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord)
-0.35401 0.05774 0.13352 0.13352 0.55368
kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord)
-0.21922 -0.09319 -0.02551 0.15813 0.63810
Total charge density [el/Bohr^3]
) Maximum= 2.7427E-01 at reduced coord. 0.0625 0.0625 0.8125
)Next maximum= 2.7427E-01 at reduced coord. 0.1875 0.1875 0.4375
) Minimum= 1.1742E-02 at reduced coord. 0.5000 0.5000 0.5000
)Next minimum= 1.1742E-02 at reduced coord. 0.7500 0.7500 0.7500
Integrated= 8.0000E+00
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 6.49037738173911E+00
hartree : 1.00712343474673E+00
xc : -4.11510501117514E+00
Ewald energy : -1.27864130979666E+01
psp_core : 9.33164515583050E-01
local_psp : -4.77555453237404E+00
spherical_terms : 1.78114401429066E+00
total_energy : -1.14652632951563E+01
total_energy_eV : -3.11985680580465E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.51455042300958E-02
Ewald energy : -1.27864130979666E+01
psp_core : 9.33164515583050E-01
xc_dc : -2.21731011829144E-01
spherical_terms : 7.00755698684160E-01
total_energy_dc : -1.14593693997587E+01
total_energy_dc_eV : -3.11825299530371E+02
...
===> extra information on forces <===
ewald contribution to reduced grads
1 -0.000000000000 -0.000000000000 -0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
nonlocal contribution to red. grads
1 0.000000000000 0.000000000000 -0.000000000000
2 -0.000000000000 -0.000000000000 0.000000000000
local psp contribution to red. grads
1 0.000000000000 0.000000000000 0.000000000000
2 -0.000000000000 -0.000000000000 -0.000000000000
core charge xc contribution to reduced grads
1 -0.000000000000 0.000000000000 -0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
residual contribution to red. grads
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.99237956E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.99237956E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.99237956E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.6456E+01 GPa]
- sigma(1 1)= 2.64564896E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.64564896E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.64564896E+01 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: 2, nkpt: 4, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 117, }
cutoff_energies: {ecut: 10.0, pawecutdg: 12.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703263 3.3703263 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703263 0.0000000 3.3703263 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703263 3.3703263 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567743E+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= 15 15 15
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07387
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 12.000 => boxcut(ratio)= 2.15267
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t53o_DS1_WFK
P newkpt: treating 5 bands with npw= 113 for ikpt= 1 by node 0
P newkpt: treating 5 bands with npw= 117 for ikpt= 2 by node 0
P newkpt: treating 5 bands with npw= 113 for ikpt= 3 by node 0
P newkpt: treating 5 bands with npw= 116 for ikpt= 4 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 115.519 115.508
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 17, nstep: 1, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -11.459369399759 -1.146E+01 2.860E-08 8.516E-03
prteigrs : about to open file t53o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.34403 Average Vxc (hartree)= -0.39401
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.51388 0.34403 0.34403 0.34403 0.61421
kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord)
-0.39410 -0.02797 0.25260 0.25260 0.71832
kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord)
-0.35401 0.05774 0.13352 0.13352 0.55368
kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord)
-0.21922 -0.09319 -0.02551 0.15813 0.63810
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.99237956E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.99237956E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.99237956E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum energy difference= 1.146E+01 exceeds toldfe= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3703263, 3.3703263, ]
- [ 3.3703263, 0.0000000, 3.3703263, ]
- [ 3.3703263, 3.3703263, 0.0000000, ]
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6567743E+01
convergence: {deltae: -1.146E+01, res2: 8.516E-03, residm: 2.860E-08, diffor: null, }
etotal : -1.14593694E+01
entropy : 0.00000000E+00
fermie : 3.44033769E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.99237956E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.99237956E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.99237956E-04, ]
pressure_GPa: -2.6456E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ 2.14460377E-20, -2.05821226E-20, -2.05821226E-20, ]
- [ -2.14460377E-20, 2.05821226E-20, 2.05821226E-20, ]
force_length_stats: {min: 3.61549453E-20, max: 3.61549453E-20, mean: 3.61549453E-20, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.51317 2.67773732
2 1.51317 2.67773732
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.409585708567298
Compensation charge over fine fft grid = 0.398191928011470
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.43217 -3.29495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-3.29495 22.84121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.06728 0.00000 0.00000 -0.15456 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06728 0.00000 0.00000 -0.15456 0.00000
0.00000 0.00000 0.00000 0.00000 -0.06728 0.00000 0.00000 -0.15456
0.00000 0.00000 -0.15456 0.00000 0.00000 6.40010 0.00000 0.00000
0.00000 0.00000 0.00000 -0.15456 0.00000 0.00000 6.40010 0.00000
0.00000 0.00000 0.00000 0.00000 -0.15456 0.00000 0.00000 6.40010
Atom # 2
0.43217 -3.29495 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-3.29495 22.84121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.06728 0.00000 0.00000 -0.15456 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06728 0.00000 0.00000 -0.15456 0.00000
0.00000 0.00000 0.00000 0.00000 -0.06728 0.00000 0.00000 -0.15456
0.00000 0.00000 -0.15456 0.00000 0.00000 6.40010 0.00000 0.00000
0.00000 0.00000 0.00000 -0.15456 0.00000 0.00000 6.40010 0.00000
0.00000 0.00000 0.00000 0.00000 -0.15456 0.00000 0.00000 6.40010
Augmentation waves occupancies Rhoij:
Atom # 1
1.70477 0.02505 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02505 0.00046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.57821 0.00000 0.00000 0.05067 0.00000 0.00000
0.00000 0.00000 0.00000 1.57821 0.00000 0.00000 0.05067 0.00000
0.00000 0.00000 0.00000 0.00000 1.57821 0.00000 0.00000 0.05067
0.00000 0.00000 0.05067 0.00000 0.00000 0.00188 0.00000 0.00000
0.00000 0.00000 0.00000 0.05067 0.00000 0.00000 0.00188 0.00000
0.00000 0.00000 0.00000 0.00000 0.05067 0.00000 0.00000 0.00188
Atom # 2
1.70477 0.02505 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02505 0.00046 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.57821 0.00000 0.00000 0.05067 0.00000 0.00000
0.00000 0.00000 0.00000 1.57821 0.00000 0.00000 0.05067 0.00000
0.00000 0.00000 0.00000 0.00000 1.57821 0.00000 0.00000 0.05067
0.00000 0.00000 0.05067 0.00000 0.00000 0.00188 0.00000 0.00000
0.00000 0.00000 0.00000 0.05067 0.00000 0.00000 0.00188 0.00000
0.00000 0.00000 0.00000 0.00000 0.05067 0.00000 0.00000 0.00188
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.782E-10; max= 28.603E-09
0.0000 0.0000 0.0000 1 2.10049E-12 kpt; spin; max resid(k); each band:
2.10E-12 8.53E-14 8.53E-14 8.53E-14 4.03E-13
0.3333 0.0000 0.0000 1 3.31968E-09 kpt; spin; max resid(k); each band:
3.32E-09 2.30E-09 1.91E-09 1.18E-11 2.39E-09
0.3333 0.3333 0.0000 1 2.86025E-08 kpt; spin; max resid(k); each band:
2.86E-08 1.99E-10 3.36E-11 3.36E-11 2.11E-09
-0.3333 0.3333 0.0000 1 5.58743E-09 kpt; spin; max resid(k); each band:
5.59E-09 2.83E-09 3.48E-09 1.42E-12 7.50E-10
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.5244E-19; max dE/dt= 6.6457E-20; dE/dt below (all hartree)
1 0.000000000000 -0.000000000000 -0.000000000000
2 -0.000000000000 -0.000000000000 -0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.89174993186803 0.89174993186803 0.89174993186803
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 2.0874067E-20 2.1446038E-20 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 1.0733876E-18 1.1027995E-18 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.740652601000 6.740652601000 6.740652601000 bohr
= 3.566999727472 3.566999727472 3.566999727472 angstroms
prteigrs : about to open file t53o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.34403 Average Vxc (hartree)= -0.39401
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 5, wtk= 0.03704, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.51388 0.34403 0.34403 0.34403 0.61421
kpt# 2, nband= 5, wtk= 0.29630, kpt= 0.3333 0.0000 0.0000 (reduced coord)
-0.39410 -0.02797 0.25260 0.25260 0.71832
kpt# 3, nband= 5, wtk= 0.22222, kpt= 0.3333 0.3333 0.0000 (reduced coord)
-0.35401 0.05774 0.13352 0.13352 0.55368
kpt# 4, nband= 5, wtk= 0.44444, kpt= -0.3333 0.3333 0.0000 (reduced coord)
-0.21922 -0.09319 -0.02551 0.15813 0.63810
Total charge density [el/Bohr^3]
) Maximum= 2.7427E-01 at reduced coord. 0.0625 0.0625 0.8125
)Next maximum= 2.7427E-01 at reduced coord. 0.1875 0.1875 0.4375
) Minimum= 1.1742E-02 at reduced coord. 0.5000 0.5000 0.5000
)Next minimum= 1.1742E-02 at reduced coord. 0.7500 0.7500 0.7500
Integrated= 8.0000E+00
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 6.49037738173911E+00
hartree : 1.00712343474673E+00
xc : -4.11510501117514E+00
Ewald energy : -1.27864130979666E+01
psp_core : 9.33164515583050E-01
local_psp : -4.77555453237404E+00
spherical_terms : 1.78114401429066E+00
total_energy : -1.14652632951563E+01
total_energy_eV : -3.11985680580465E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.51455042300958E-02
Ewald energy : -1.27864130979666E+01
psp_core : 9.33164515583050E-01
xc_dc : -2.21731011829144E-01
spherical_terms : 7.00755698684160E-01
total_energy_dc : -1.14593693997587E+01
total_energy_dc_eV : -3.11825299530371E+02
...
===> extra information on forces <===
ewald contribution to reduced grads
1 -0.000000000000 -0.000000000000 -0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
nonlocal contribution to red. grads
1 0.000000000000 0.000000000000 -0.000000000000
2 -0.000000000000 -0.000000000000 0.000000000000
local psp contribution to red. grads
1 0.000000000000 0.000000000000 0.000000000000
2 -0.000000000000 -0.000000000000 -0.000000000000
core charge xc contribution to reduced grads
1 -0.000000000000 0.000000000000 -0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
residual contribution to red. grads
1 -0.000000000000 -0.000000000000 -0.000000000000
2 -0.000000000000 -0.000000000000 -0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.99237956E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.99237956E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.99237956E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.6456E+01 GPa]
- sigma(1 1)= 2.64564896E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.64564896E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.64564896E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.7406526010E+00 6.7406526010E+00 6.7406526010E+00 Bohr
amu 1.20110000E+01
densfor_pred1 2
densfor_pred2 5
densfor_pred3 6
diemac 1.20000000E+01
ecut 1.00000000E+01 Hartree
etotal1 -1.1455325177E+01
etotal2 -1.1459369400E+01
etotal3 -1.1459369400E+01
fcart1 -3.9946358054E-28 7.9892716107E-29 2.3967814832E-28
3.9946358054E-28 -7.9892716107E-29 -2.3967814832E-28
fcart2 4.8253584779E-20 -2.5943632007E-20 -2.5943632007E-20
-4.8253584779E-20 2.5943632007E-20 2.5943632007E-20
fcart3 2.1446037679E-20 -2.0582122587E-20 -2.0582122587E-20
-2.1446037679E-20 2.0582122587E-20 2.0582122587E-20
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
istwfk 1 0 0 0
ixc1 11
ixc2 -428
ixc3 -428
jdtset 1 2 3
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.33333333E-01
3.33333333E-01 0.00000000E+00 3.33333333E-01
-3.33333333E-01 0.00000000E+00 3.33333333E-01
0.00000000E+00 3.33333333E-01 3.33333333E-01
3.33333333E-01 3.33333333E-01 3.33333333E-01
-3.33333333E-01 3.33333333E-01 3.33333333E-01
0.00000000E+00 -3.33333333E-01 3.33333333E-01
3.33333333E-01 -3.33333333E-01 3.33333333E-01
-3.33333333E-01 -3.33333333E-01 3.33333333E-01
0.00000000E+00 0.00000000E+00 -3.33333333E-01
3.33333333E-01 0.00000000E+00 -3.33333333E-01
-3.33333333E-01 0.00000000E+00 -3.33333333E-01
0.00000000E+00 3.33333333E-01 -3.33333333E-01
3.33333333E-01 3.33333333E-01 -3.33333333E-01
-3.33333333E-01 3.33333333E-01 -3.33333333E-01
0.00000000E+00 -3.33333333E-01 -3.33333333E-01
3.33333333E-01 -3.33333333E-01 -3.33333333E-01
-3.33333333E-01 -3.33333333E-01 -3.33333333E-01
kptns_hf3 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
-3.33333333E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 3.33333333E-01 0.00000000E+00
3.33333333E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 3.33333333E-01 0.00000000E+00
0.00000000E+00 -3.33333333E-01 0.00000000E+00
3.33333333E-01 -3.33333333E-01 0.00000000E+00
-3.33333333E-01 -3.33333333E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 3.33333333E-01
3.33333333E-01 0.00000000E+00 3.33333333E-01
-3.33333333E-01 0.00000000E+00 3.33333333E-01
0.00000000E+00 3.33333333E-01 3.33333333E-01
3.33333333E-01 3.33333333E-01 3.33333333E-01
-3.33333333E-01 3.33333333E-01 3.33333333E-01
0.00000000E+00 -3.33333333E-01 3.33333333E-01
3.33333333E-01 -3.33333333E-01 3.33333333E-01
-3.33333333E-01 -3.33333333E-01 3.33333333E-01
0.00000000E+00 0.00000000E+00 -3.33333333E-01
3.33333333E-01 0.00000000E+00 -3.33333333E-01
-3.33333333E-01 0.00000000E+00 -3.33333333E-01
0.00000000E+00 3.33333333E-01 -3.33333333E-01
3.33333333E-01 3.33333333E-01 -3.33333333E-01
-3.33333333E-01 3.33333333E-01 -3.33333333E-01
0.00000000E+00 -3.33333333E-01 -3.33333333E-01
3.33333333E-01 -3.33333333E-01 -3.33333333E-01
-3.33333333E-01 -3.33333333E-01 -3.33333333E-01
kptrlatt 3 0 0 0 3 0 0 0 3
kptrlen 1.42990835E+01
P mkmem 4
natom 2
nband 5
nbandhf 4
ndtset 3
ngfft 15 15 15
ngfftdg 16 16 16
nkpt 4
nkpthf 27
nstep1 10
nstep2 1
nstep3 1
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000
pawecutdg 1.20000000E+01 Hartree
prtvol 10
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 227
strten1 -9.6472433454E-05 -9.6472433454E-05 -9.6472433454E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 8.9923795566E-04 8.9923795566E-04 8.9923795566E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 8.9923795566E-04 8.9923795566E-04 8.9923795566E-04
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
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
toldfe1 1.00000000E-12 Hartree
toldfe2 1.00000000E-07 Hartree
toldfe3 1.00000000E-07 Hartree
typat 1 1
usefock1 0
usefock2 1
usefock3 1
useylm 1
wtk 0.03704 0.29630 0.22222 0.44444
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.9174993187E-01 8.9174993187E-01 8.9174993187E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6851631502E+00 1.6851631502E+00 1.6851631502E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [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= 15.2 wall= 16.5
================================================================================
Calculation completed.
.Delivered 17 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 15.2 wall= 16.5
Reference in New Issue View Git Blame Copy Permalink