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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h16 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t120/t120.abi
- output file -> t120.abo
- root for input files -> t120i
- root for output files -> t120o
- 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 = 3
mpw = 120 nfft = 3375 nkpt = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 2.504 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 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 = 3
mpw = 120 nfft = 3375 nkpt = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 2.504 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 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 = 3
mpw = 120 nfft = 3375 nkpt = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 2.504 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
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 = 3
mpw = 120 nfft = 3375 nkpt = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 16 nfftf = 4096
================================================================================
P This job should need less than 2.504 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 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 6.7406530879E+00 6.7406530879E+00 6.7406530879E+00 Bohr
amu 1.20110000E+01
diemac 1.20000000E+01
ecut 1.00000000E+01 Hartree
- fftalg 512
getwfk -1
hyb_mixing 1 -9.9900000000E+02
hyb_mixing 2 1.0000000000E-07
hyb_mixing 3 2.5000000000E-01
hyb_mixing 4 2.5000000000E-01
istwfk 1 1 1
ixc1 11
ixc2 41
ixc3 41
ixc4 41
jdtset 1 2 3 4
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptns_hf3 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptns_hf4 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 9.53272302E+00
P mkmem 3
natom 2
nband 5
nbandhf 4
ndtset 4
ngfft 15 15 15
ngfftdg 16 16 16
nkpt 3
nkpthf 8
nstep 8
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000
pawecutdg 1.20000000E+01 Hartree
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
tolvrs 1.00000000E-12
typat 1 1
usefock1 0
usefock2 1
usefock3 1
usefock4 1
useylm 1
wtk 0.12500 0.50000 0.37500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.9174999628E-01 8.9174999628E-01 8.9174999628E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6851632720E+00 1.6851632720E+00 1.6851632720E+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.
chkinp: Checking input parameters for consistency, jdtset= 4.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 3, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 120, }
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 3.3703265 3.3703265 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703265 0.0000000 3.3703265 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703265 3.3703265 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567759E+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)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 117.625 117.597
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -11.376473093724 -1.138E+01 3.985E-02 2.415E+00
ETOT 2 -11.362280903104 1.419E-02 2.179E-03 2.644E-01
ETOT 3 -11.359765846824 2.515E-03 3.895E-05 4.673E-03
ETOT 4 -11.359913126887 -1.473E-04 8.219E-05 6.776E-05
ETOT 5 -11.359914026912 -9.000E-07 5.364E-07 8.969E-06
ETOT 6 -11.359914054207 -2.730E-08 4.229E-06 2.697E-09
ETOT 7 -11.359914054456 -2.482E-10 2.937E-08 1.077E-09
ETOT 8 -11.359914054436 1.924E-11 2.397E-07 1.078E-11
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.07412535E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.07412535E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.07412535E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
density residual= 1.078E-11 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3703265, 3.3703265, ]
- [ 3.3703265, 0.0000000, 3.3703265, ]
- [ 3.3703265, 3.3703265, 0.0000000, ]
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6567759E+01
convergence: {deltae: 1.924E-11, res2: 1.078E-11, residm: 2.397E-07, diffor: null, }
etotal : -1.13599141E+01
entropy : 0.00000000E+00
fermie : 3.87636175E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.07412535E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.07412535E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.07412535E-03, ]
pressure_GPa: 3.1602E+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
- [ -6.39141683E-27, 1.27828337E-27, 3.83485010E-27, ]
- [ 6.39141683E-27, -1.27828337E-27, -3.83485010E-27, ]
force_length_stats: {min: 7.56242638E-27, max: 7.56242638E-27, mean: 7.56242638E-27, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.51317 2.72298006
2 1.51317 2.72298006
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.487633723552733
Compensation charge over fine fft grid = 0.487654267567167
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.44488 -3.43288 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-3.43288 24.20460 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08018 0.00000 0.00000 -0.06370 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08018 0.00000 0.00000 -0.06370 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08018 0.00000 0.00000 -0.06370
0.00000 0.00000 -0.06370 0.00000 0.00000 5.88485 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06370 0.00000 0.00000 5.88485 0.00000
0.00000 0.00000 0.00000 0.00000 -0.06370 0.00000 0.00000 5.88485
Atom # 2
0.44488 -3.43288 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-3.43288 24.20460 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08018 0.00000 0.00000 -0.06370 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08018 0.00000 0.00000 -0.06370 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08018 0.00000 0.00000 -0.06370
0.00000 0.00000 -0.06370 0.00000 0.00000 5.88485 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06370 0.00000 0.00000 5.88485 0.00000
0.00000 0.00000 0.00000 0.00000 -0.06370 0.00000 0.00000 5.88485
Augmentation waves occupancies Rhoij:
Atom # 1
1.60146 0.02540 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02540 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.62428 0.00000 0.00000 0.04558 0.00000 0.00000
0.00000 0.00000 0.00000 1.62428 0.00000 0.00000 0.04558 0.00000
0.00000 0.00000 0.00000 0.00000 1.62428 0.00000 0.00000 0.04558
0.00000 0.00000 0.04558 0.00000 0.00000 0.00169 0.00000 0.00000
0.00000 0.00000 0.00000 0.04558 0.00000 0.00000 0.00169 0.00000
0.00000 0.00000 0.00000 0.00000 0.04558 0.00000 0.00000 0.00169
Atom # 2
1.60146 0.02540 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02540 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.62428 0.00000 0.00000 0.04558 0.00000 0.00000
0.00000 0.00000 0.00000 1.62428 0.00000 0.00000 0.04558 0.00000
0.00000 0.00000 0.00000 0.00000 1.62428 0.00000 0.00000 0.04558
0.00000 0.00000 0.04558 0.00000 0.00000 0.00169 0.00000 0.00000
0.00000 0.00000 0.00000 0.04558 0.00000 0.00000 0.00169 0.00000
0.00000 0.00000 0.00000 0.00000 0.04558 0.00000 0.00000 0.00169
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.978E-09; max= 23.967E-08
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.4924E-26; max dE/dt= 1.7233E-26; 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 0.89174999627579 0.89174999627579 0.89174999627579
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 4.3661689E-27 6.3914168E-27 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= 2.2451741E-25 3.2865984E-25 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.740653087852 6.740653087852 6.740653087852 bohr
= 3.566999985103 3.566999985103 3.566999985103 angstroms
prteigrs : about to open file t120o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.38764 Average Vxc (hartree)= -0.48176
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 5, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40806 0.38764 0.38764 0.38764 0.59072
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 : 6.68983609929229E+00
hartree : 1.07687957001177E+00
xc : -4.22489017240331E+00
Ewald energy : -1.27864121744519E+01
psp_core : 9.33164313386127E-01
local_psp : -4.94060579168341E+00
spherical_terms : 1.89210587766865E+00
total_energy : -1.13599222781798E+01
total_energy_eV : -3.09119205731316E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.53691319196533E-01
Ewald energy : -1.27864121744519E+01
psp_core : 9.33164313386127E-01
xc_dc : -9.58793396028073E-01
spherical_terms : 8.98435883461053E-01
total_energy_dc : -1.13599140544363E+01
total_energy_dc_eV : -3.09118981951874E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.07412535E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.07412535E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.07412535E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.1602E+01 GPa]
- sigma(1 1)= -3.16018536E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.16018536E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.16018536E+01 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: 3, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 120, }
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.
Exchange-correlation functional for the present dataset will be:
PBE0 with alpha=0.25
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703265 3.3703265 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703265 0.0000000 3.3703265 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703265 3.3703265 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567759E+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 t120o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 117.625 117.597
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -11.359914046601 -1.136E+01 1.352E-08 8.736E-13
At SCF step 1 nres2 = 8.74E-13 < tolvrs= 1.00E-12 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.07410587E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.07410587E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.07410587E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3703265, 3.3703265, ]
- [ 3.3703265, 0.0000000, 3.3703265, ]
- [ 3.3703265, 3.3703265, 0.0000000, ]
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6567759E+01
convergence: {deltae: -1.136E+01, res2: 8.736E-13, residm: 1.352E-08, diffor: null, }
etotal : -1.13599140E+01
entropy : 0.00000000E+00
fermie : 3.87635923E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.07410587E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.07410587E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.07410587E-03, ]
pressure_GPa: 3.1601E+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
- [ -5.20203751E-27, -5.37984560E-27, 9.69771891E-27, ]
- [ 5.20203751E-27, 5.37984560E-27, -9.69771891E-27, ]
force_length_stats: {min: 1.22494769E-26, max: 1.22494769E-26, mean: 1.22494769E-26, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.51317 2.72298022
2 1.51317 2.72298022
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.487631253253567
Compensation charge over fine fft grid = 0.487654531302902
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.44488 -3.43288 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-3.43288 24.20461 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08018 0.00000 0.00000 -0.06370 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08018 0.00000 0.00000 -0.06370 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08018 0.00000 0.00000 -0.06370
0.00000 0.00000 -0.06370 0.00000 0.00000 5.88485 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06370 0.00000 0.00000 5.88485 0.00000
0.00000 0.00000 0.00000 0.00000 -0.06370 0.00000 0.00000 5.88485
Atom # 2
0.44488 -3.43288 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-3.43288 24.20461 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08018 0.00000 0.00000 -0.06370 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08018 0.00000 0.00000 -0.06370 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08018 0.00000 0.00000 -0.06370
0.00000 0.00000 -0.06370 0.00000 0.00000 5.88485 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06370 0.00000 0.00000 5.88485 0.00000
0.00000 0.00000 0.00000 0.00000 -0.06370 0.00000 0.00000 5.88485
Augmentation waves occupancies Rhoij:
Atom # 1
1.60146 0.02540 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02540 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.62428 0.00000 0.00000 0.04558 0.00000 0.00000
0.00000 0.00000 0.00000 1.62428 0.00000 0.00000 0.04558 0.00000
0.00000 0.00000 0.00000 0.00000 1.62428 0.00000 0.00000 0.04558
0.00000 0.00000 0.04558 0.00000 0.00000 0.00169 0.00000 0.00000
0.00000 0.00000 0.00000 0.04558 0.00000 0.00000 0.00169 0.00000
0.00000 0.00000 0.00000 0.00000 0.04558 0.00000 0.00000 0.00169
Atom # 2
1.60146 0.02540 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02540 0.00044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.62428 0.00000 0.00000 0.04558 0.00000 0.00000
0.00000 0.00000 0.00000 1.62428 0.00000 0.00000 0.04558 0.00000
0.00000 0.00000 0.00000 0.00000 1.62428 0.00000 0.00000 0.04558
0.00000 0.00000 0.04558 0.00000 0.00000 0.00169 0.00000 0.00000
0.00000 0.00000 0.00000 0.04558 0.00000 0.00000 0.00169 0.00000
0.00000 0.00000 0.00000 0.00000 0.04558 0.00000 0.00000 0.00169
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 90.111E-11; max= 13.517E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 2.7521E-26; max dE/dt= 3.5664E-26; 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 0.89174999627579 0.89174999627579 0.89174999627579
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 7.0722388E-27 9.6977189E-27 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= 3.6366911E-25 4.9867671E-25 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.740653087852 6.740653087852 6.740653087852 bohr
= 3.566999985103 3.566999985103 3.566999985103 angstroms
prteigrs : about to open file t120o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.38764 Average Vxc (hartree)= -0.48176
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 5, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40806 0.38764 0.38764 0.38764 0.59072
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 : 6.68983633156439E+00
hartree : 1.07687846449974E+00
xc : -4.22489159156695E+00
Ewald energy : -1.27864121744519E+01
psp_core : 9.33164313386127E-01
local_psp : -4.94060398573090E+00
spherical_terms : 1.89211482797056E+00
total_energy : -1.13599138143289E+01
total_energy_eV : -3.09118975418221E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.53689826443722E-01
Ewald energy : -1.27864121744519E+01
psp_core : 9.33164313386127E-01
xc_dc : -9.58791730608678E-01
spherical_terms : 8.98435718629469E-01
total_energy_dc : -1.13599140466013E+01
total_energy_dc_eV : -3.09118981738673E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.07410587E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.07410587E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.07410587E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.1601E+01 GPa]
- sigma(1 1)= -3.16012803E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.16012803E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.16012803E+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: 3, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 120, }
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 2.
Exchange-correlation functional for the present dataset will be:
PBE0 with alpha=0.25
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703265 3.3703265 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703265 0.0000000 3.3703265 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703265 3.3703265 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567759E+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 t120o_DS2_WFK
_setup2: Arith. and geom. avg. npw (full set) are 117.625 117.597
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -11.341559346054 -1.134E+01 4.156E-09 1.145E-02
ETOT 2 -11.341562459907 -3.114E-06 5.177E-10 1.532E-03
ETOT 3 -11.341551641222 1.082E-05 1.585E-07 3.239E-05
ETOT 4 -11.341551762480 -1.213E-07 3.822E-10 6.714E-06
ETOT 5 -11.341551755919 6.560E-09 5.421E-11 2.276E-06
ETOT 6 -11.341551749974 5.945E-09 4.274E-11 1.195E-07
ETOT 7 -11.341551749745 2.291E-10 2.608E-11 2.983E-10
ETOT 8 -11.341551749477 2.684E-10 8.668E-13 1.752E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.76406282E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.76406282E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -6.76406282E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
density residual= 1.752E-10 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3703265, 3.3703265, ]
- [ 3.3703265, 0.0000000, 3.3703265, ]
- [ 3.3703265, 3.3703265, 0.0000000, ]
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6567759E+01
convergence: {deltae: 2.684E-10, res2: 1.752E-10, residm: 8.668E-13, diffor: null, }
etotal : -1.13415517E+01
entropy : 0.00000000E+00
fermie : 3.35857252E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.76406282E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -6.76406282E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -6.76406282E-04, ]
pressure_GPa: 1.9901E+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
- [ 2.23227135E-21, 6.69673225E-21, -1.74042882E-20, ]
- [ -2.23227135E-21, -6.69673225E-21, 1.74042882E-20, ]
force_length_stats: {min: 1.87813340E-20, max: 1.87813340E-20, mean: 1.87813340E-20, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.51317 2.71463913
2 1.51317 2.71463913
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.472183852777296
Compensation charge over fine fft grid = 0.472204407002585
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.42839 -3.26068 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-3.26068 22.50733 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.06424 0.00000 0.00000 -0.17708 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06424 0.00000 0.00000 -0.17708 0.00000
0.00000 0.00000 0.00000 0.00000 -0.06424 0.00000 0.00000 -0.17708
0.00000 0.00000 -0.17708 0.00000 0.00000 6.53530 0.00000 0.00000
0.00000 0.00000 0.00000 -0.17708 0.00000 0.00000 6.53530 0.00000
0.00000 0.00000 0.00000 0.00000 -0.17708 0.00000 0.00000 6.53530
Atom # 2
0.42839 -3.26068 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-3.26068 22.50733 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.06424 0.00000 0.00000 -0.17708 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06424 0.00000 0.00000 -0.17708 0.00000
0.00000 0.00000 0.00000 0.00000 -0.06424 0.00000 0.00000 -0.17708
0.00000 0.00000 -0.17708 0.00000 0.00000 6.53530 0.00000 0.00000
0.00000 0.00000 0.00000 -0.17708 0.00000 0.00000 6.53530 0.00000
0.00000 0.00000 0.00000 0.00000 -0.17708 0.00000 0.00000 6.53530
Augmentation waves occupancies Rhoij:
Atom # 1
1.61887 0.02736 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02736 0.00049 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.63597 0.00000 0.00000 0.04918 0.00000 0.00000
0.00000 0.00000 0.00000 1.63597 0.00000 0.00000 0.04918 0.00000
0.00000 0.00000 0.00000 0.00000 1.63597 0.00000 0.00000 0.04918
0.00000 0.00000 0.04918 0.00000 0.00000 0.00186 0.00000 0.00000
0.00000 0.00000 0.00000 0.04918 0.00000 0.00000 0.00186 0.00000
0.00000 0.00000 0.00000 0.00000 0.04918 0.00000 0.00000 0.00186
Atom # 2
1.61887 0.02736 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02736 0.00049 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.63597 0.00000 0.00000 0.04918 0.00000 0.00000
0.00000 0.00000 0.00000 1.63597 0.00000 0.00000 0.04918 0.00000
0.00000 0.00000 0.00000 0.00000 1.63597 0.00000 0.00000 0.04918
0.00000 0.00000 0.04918 0.00000 0.00000 0.00186 0.00000 0.00000
0.00000 0.00000 0.00000 0.04918 0.00000 0.00000 0.00186 0.00000
0.00000 0.00000 0.00000 0.00000 0.04918 0.00000 0.00000 0.00186
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 62.957E-15; max= 86.683E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 5.4490E-20; max dE/dt= 6.6234E-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 0.89174999627579 0.89174999627579 0.89174999627579
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 1.0843408E-20 1.7404288E-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= 5.5759042E-19 8.9496441E-19 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.740653087852 6.740653087852 6.740653087852 bohr
= 3.566999985103 3.566999985103 3.566999985103 angstroms
prteigrs : about to open file t120o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.33586 Average Vxc (hartree)= -0.37845
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 5, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.52033 0.33586 0.33586 0.33586 0.63930
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 : 6.68331415757524E+00
hartree : 1.06455823895135E+00
xc : -4.06762618246015E+00
Ewald energy : -1.27864121744519E+01
psp_core : 9.33164313386127E-01
local_psp : -4.88219961837390E+00
spherical_terms : 1.71364907483350E+00
total_energy : -1.13415521905397E+01
total_energy_eV : -3.08619330225001E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.13780722159185E-02
Ewald energy : -1.27864121744519E+01
psp_core : 9.33164313386127E-01
xc_dc : -1.54402076992210E-01
spherical_terms : 6.87476260797350E-01
total_energy_dc : -1.13415517494766E+01
total_energy_dc_eV : -3.08619318223061E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.76406282E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.76406282E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -6.76406282E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.9901E+01 GPa]
- sigma(1 1)= -1.99005565E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.99005565E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.99005565E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 3, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 120, }
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 3.
Exchange-correlation functional for the present dataset will be:
PBE0 with alpha=0.25
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3703265 3.3703265 G(1)= -0.1483536 0.1483536 0.1483536
R(2)= 3.3703265 0.0000000 3.3703265 G(2)= 0.1483536 -0.1483536 0.1483536
R(3)= 3.3703265 3.3703265 0.0000000 G(3)= 0.1483536 0.1483536 -0.1483536
Unit cell volume ucvol= 7.6567759E+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 t120o_DS3_WFK
_setup2: Arith. and geom. avg. npw (full set) are 117.625 117.597
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 17, nstep: 8, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -11.341551749634 -1.134E+01 5.080E-17 2.186E-12
ETOT 2 -11.341551749625 9.567E-12 2.515E-17 2.833E-13
At SCF step 2 nres2 = 2.83E-13 < tolvrs= 1.00E-12 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.76404902E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.76404902E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -6.76404902E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3703265, 3.3703265, ]
- [ 3.3703265, 0.0000000, 3.3703265, ]
- [ 3.3703265, 3.3703265, 0.0000000, ]
lattice_lengths: [ 4.76636, 4.76636, 4.76636, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.6567759E+01
convergence: {deltae: 9.567E-12, res2: 2.833E-13, residm: 2.515E-17, diffor: null, }
etotal : -1.13415517E+01
entropy : 0.00000000E+00
fermie : 3.35857161E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -6.76404902E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -6.76404902E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -6.76404902E-04, ]
pressure_GPa: 1.9901E+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
- [ 8.83872612E-21, 5.07014224E-21, -1.07143053E-20, ]
- [ -8.83872612E-21, -5.07014224E-21, 1.07143053E-20, ]
force_length_stats: {min: 1.47859988E-20, max: 1.47859988E-20, mean: 1.47859988E-20, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.51317 2.71463934
2 1.51317 2.71463934
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.472182274180623
Compensation charge over fine fft grid = 0.472204623762176
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.42839 -3.26069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-3.26069 22.50734 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.06424 0.00000 0.00000 -0.17708 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06424 0.00000 0.00000 -0.17708 0.00000
0.00000 0.00000 0.00000 0.00000 -0.06424 0.00000 0.00000 -0.17708
0.00000 0.00000 -0.17708 0.00000 0.00000 6.53530 0.00000 0.00000
0.00000 0.00000 0.00000 -0.17708 0.00000 0.00000 6.53530 0.00000
0.00000 0.00000 0.00000 0.00000 -0.17708 0.00000 0.00000 6.53530
Atom # 2
0.42839 -3.26069 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-3.26069 22.50734 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.06424 0.00000 0.00000 -0.17708 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06424 0.00000 0.00000 -0.17708 0.00000
0.00000 0.00000 0.00000 0.00000 -0.06424 0.00000 0.00000 -0.17708
0.00000 0.00000 -0.17708 0.00000 0.00000 6.53530 0.00000 0.00000
0.00000 0.00000 0.00000 -0.17708 0.00000 0.00000 6.53530 0.00000
0.00000 0.00000 0.00000 0.00000 -0.17708 0.00000 0.00000 6.53530
Augmentation waves occupancies Rhoij:
Atom # 1
1.61887 0.02736 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02736 0.00049 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.63597 0.00000 0.00000 0.04918 0.00000 0.00000
0.00000 0.00000 0.00000 1.63597 0.00000 0.00000 0.04918 0.00000
0.00000 0.00000 0.00000 0.00000 1.63597 0.00000 0.00000 0.04918
0.00000 0.00000 0.04918 0.00000 0.00000 0.00186 0.00000 0.00000
0.00000 0.00000 0.00000 0.04918 0.00000 0.00000 0.00186 0.00000
0.00000 0.00000 0.00000 0.00000 0.04918 0.00000 0.00000 0.00186
Atom # 2
1.61887 0.02736 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02736 0.00049 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.63597 0.00000 0.00000 0.04918 0.00000 0.00000
0.00000 0.00000 0.00000 1.63597 0.00000 0.00000 0.04918 0.00000
0.00000 0.00000 0.00000 0.00000 1.63597 0.00000 0.00000 0.04918
0.00000 0.00000 0.04918 0.00000 0.00000 0.00186 0.00000 0.00000
0.00000 0.00000 0.00000 0.04918 0.00000 0.00000 0.00186 0.00000
0.00000 0.00000 0.00000 0.00000 0.04918 0.00000 0.00000 0.00186
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.087E-19; max= 25.149E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 5.1099E-20; max dE/dt= 1.1916E-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 0.89174999627579 0.89174999627579 0.89174999627579
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 8.5367004E-21 1.0714305E-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= 4.3897475E-19 5.5095168E-19 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.740653087852 6.740653087852 6.740653087852 bohr
= 3.566999985103 3.566999985103 3.566999985103 angstroms
prteigrs : about to open file t120o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.33586 Average Vxc (hartree)= -0.37845
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 5, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.52033 0.33586 0.33586 0.33586 0.63930
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 6.68331446673726E+00
hartree : 1.06455785631329E+00
xc : -4.06762690897365E+00
Ewald energy : -1.27864121744519E+01
psp_core : 9.33164313386127E-01
local_psp : -4.88219493442908E+00
spherical_terms : 1.71364581378312E+00
total_energy : -1.13415515676348E+01
total_energy_eV : -3.08619313274896E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.13784888811745E-02
Ewald energy : -1.27864121744519E+01
psp_core : 9.33164313386127E-01
xc_dc : -1.54401434263322E-01
spherical_terms : 6.87476034585766E-01
total_energy_dc : -1.13415517496245E+01
total_energy_dc_eV : -3.08619318227087E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.76404902E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.76404902E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -6.76404902E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.9901E+01 GPa]
- sigma(1 1)= -1.99005159E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.99005159E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.99005159E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.7406530879E+00 6.7406530879E+00 6.7406530879E+00 Bohr
amu 1.20110000E+01
diemac 1.20000000E+01
ecut 1.00000000E+01 Hartree
etotal1 -1.1359914054E+01
etotal2 -1.1359914047E+01
etotal3 -1.1341551749E+01
etotal4 -1.1341551750E+01
fcart1 -6.3914168270E-27 1.2782833654E-27 3.8348500962E-27
6.3914168270E-27 -1.2782833654E-27 -3.8348500962E-27
fcart2 -5.2020375079E-27 -5.3798456005E-27 9.6977189093E-27
5.2020375079E-27 5.3798456005E-27 -9.6977189093E-27
fcart3 2.2322713541E-21 6.6967322522E-21 -1.7404288202E-20
-2.2322713541E-21 -6.6967322522E-21 1.7404288202E-20
fcart4 8.8387261220E-21 5.0701422354E-21 -1.0714305286E-20
-8.8387261220E-21 -5.0701422354E-21 1.0714305286E-20
- fftalg 512
getwfk -1
hyb_mixing 1 -9.9900000000E+02
hyb_mixing 2 1.0000000000E-07
hyb_mixing 3 2.5000000000E-01
hyb_mixing 4 2.5000000000E-01
istwfk 1 1 1
ixc1 11
ixc2 41
ixc3 41
ixc4 41
jdtset 1 2 3 4
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptns_hf3 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptns_hf4 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 9.53272302E+00
P mkmem 3
natom 2
nband 5
nbandhf 4
ndtset 4
ngfft 15 15 15
ngfftdg 16 16 16
nkpt 3
nkpthf 8
nstep 8
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000
pawecutdg 1.20000000E+01 Hartree
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 -1.0741253518E-03 -1.0741253518E-03 -1.0741253518E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -1.0741058652E-03 -1.0741058652E-03 -1.0741058652E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 -6.7640628205E-04 -6.7640628205E-04 -6.7640628205E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 -6.7640490170E-04 -6.7640490170E-04 -6.7640490170E-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
tolvrs 1.00000000E-12
typat 1 1
usefock1 0
usefock2 1
usefock3 1
usefock4 1
useylm 1
wtk 0.12500 0.50000 0.37500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.9174999628E-01 8.9174999628E-01 8.9174999628E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6851632720E+00 1.6851632720E+00 1.6851632720E+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] 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= 10.6 wall= 10.6
================================================================================
Calculation completed.
.Delivered 18 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 10.6 wall= 10.6
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