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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 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v4_t09/t09.abi
- output file -> t09.abo
- root for input files -> t09i
- root for output files -> t09o
DATASET 1 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 20 mffmem = 1 mkmem = 36
mpw = 106 nfft = 2592 nkpt = 36
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 5400
================================================================================
P This job should need less than 6.056 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.167 Mbytes ; DEN or POT disk file : 0.043 Mbytes.
================================================================================
DATASET 2 : space group P6_3/m m c (#194); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 18 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 20 mffmem = 1 mkmem = 36
mpw = 106 nfft = 2592 nkpt = 36
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 5400
================================================================================
P This job should need less than 6.056 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.167 Mbytes ; DEN or POT disk file : 0.043 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 4.6200000000E+00 4.6200000000E+00 7.5200000000E+00 Bohr
amu 5.58470000E+01
chksymbreak 0
ecut 6.00000000E+00 Hartree
- fftalg 512
getwfk1 0
getwfk2 -1
ixc 11
jdtset 1 2
kpt 8.33333333E-02 8.33333333E-02 8.33333333E-02
2.50000000E-01 8.33333333E-02 8.33333333E-02
4.16666667E-01 8.33333333E-02 8.33333333E-02
-4.16666667E-01 8.33333333E-02 8.33333333E-02
-2.50000000E-01 8.33333333E-02 8.33333333E-02
-8.33333333E-02 8.33333333E-02 8.33333333E-02
2.50000000E-01 2.50000000E-01 8.33333333E-02
4.16666667E-01 2.50000000E-01 8.33333333E-02
-4.16666667E-01 2.50000000E-01 8.33333333E-02
-2.50000000E-01 2.50000000E-01 8.33333333E-02
4.16666667E-01 4.16666667E-01 8.33333333E-02
-4.16666667E-01 4.16666667E-01 8.33333333E-02
8.33333333E-02 8.33333333E-02 2.50000000E-01
2.50000000E-01 8.33333333E-02 2.50000000E-01
4.16666667E-01 8.33333333E-02 2.50000000E-01
-4.16666667E-01 8.33333333E-02 2.50000000E-01
-2.50000000E-01 8.33333333E-02 2.50000000E-01
-8.33333333E-02 8.33333333E-02 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
4.16666667E-01 2.50000000E-01 2.50000000E-01
-4.16666667E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
4.16666667E-01 4.16666667E-01 2.50000000E-01
-4.16666667E-01 4.16666667E-01 2.50000000E-01
8.33333333E-02 8.33333333E-02 4.16666667E-01
2.50000000E-01 8.33333333E-02 4.16666667E-01
4.16666667E-01 8.33333333E-02 4.16666667E-01
-4.16666667E-01 8.33333333E-02 4.16666667E-01
-2.50000000E-01 8.33333333E-02 4.16666667E-01
-8.33333333E-02 8.33333333E-02 4.16666667E-01
2.50000000E-01 2.50000000E-01 4.16666667E-01
4.16666667E-01 2.50000000E-01 4.16666667E-01
-4.16666667E-01 2.50000000E-01 4.16666667E-01
-2.50000000E-01 2.50000000E-01 4.16666667E-01
4.16666667E-01 4.16666667E-01 4.16666667E-01
-4.16666667E-01 4.16666667E-01 4.16666667E-01
kptrlatt 6 0 0 0 6 0 0 0 6
kptrlen 2.77200000E+01
P mkmem 36
natom 2
nband 20
ndtset 2
ngfft 12 12 18
ngfftdg 15 15 24
nkpt 36
nstep 15
nsym 24
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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occopt 7
pawecutdg 1.00000000E+01 Hartree
prtden 0
prteig 0
prtwf1 1
prtwf2 0
rprim 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 194
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
-1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1
0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
tolvrs 1.00000000E-07
typat 1 1
useylm 1
wtk 0.01852 0.03704 0.03704 0.03704 0.03704 0.01852
0.01852 0.03704 0.03704 0.01852 0.01852 0.01852
0.01852 0.03704 0.03704 0.03704 0.03704 0.01852
0.01852 0.03704 0.03704 0.01852 0.01852 0.01852
0.01852 0.03704 0.03704 0.03704 0.03704 0.01852
0.01852 0.03704 0.03704 0.01852 0.01852 0.01852
xangst -7.0575259484E-01 1.2223993518E+00 9.9485315215E-01
7.0575259484E-01 1.2223993518E+00 2.9845594564E+00
xcart -1.3336791218E+00 2.3100000000E+00 1.8800000000E+00
1.3336791218E+00 2.3100000000E+00 5.6400000000E+00
xred 3.3333333333E-01 6.6666666667E-01 2.5000000000E-01
6.6666666667E-01 3.3333333333E-01 7.5000000000E-01
znucl 26.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 36, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 106, }
cutoff_energies: {ecut: 6.0, pawecutdg: 10.0, }
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+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)= 4.0010374 2.3100000 0.0000000 G(1)= 0.1249676 0.2164502 0.0000000
R(2)= -4.0010374 2.3100000 0.0000000 G(2)= -0.1249676 0.2164502 0.0000000
R(3)= 0.0000000 0.0000000 7.5200000 G(3)= 0.0000000 0.0000000 0.1329787
Unit cell volume ucvol= 1.3900564E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.17077
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.13596
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26fe.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26fe.paw
- iron - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1
- 26.00000 16.00000 20070813 znucl, zion, pspdat
7 11 2 0 594 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.02984247
3 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 594 , AA= 0.95337E-04 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 590 , AA= 0.95337E-04 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 683 , AA= 0.95337E-04 BB= 0.16949E-01
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 3
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
2.32160999E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 97.574 97.533
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 15, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -249.24236094690 -2.492E+02 1.334E+01 2.020E+02
ETOT 2 -248.00415797703 1.238E+00 1.177E-02 2.415E+00
ETOT 3 -247.62820778883 3.760E-01 4.756E-02 1.160E+01
ETOT 4 -247.45104865096 1.772E-01 9.937E-03 5.370E-02
ETOT 5 -247.44941420818 1.634E-03 5.101E-05 9.310E-03
ETOT 6 -247.44922440269 1.898E-04 1.686E-06 9.788E-04
ETOT 7 -247.44920914209 1.526E-05 6.624E-07 1.271E-05
ETOT 8 -247.44920896528 1.768E-07 1.598E-08 9.418E-07
ETOT 9 -247.44920895288 1.240E-08 1.585E-10 6.785E-08
At SCF step 9 nres2 = 6.79E-08 < tolvrs= 1.00E-07 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.23026665E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.23026665E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.18323242E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.0010374, 2.3100000, 0.0000000, ]
- [ -4.0010374, 2.3100000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5200000, ]
lattice_lengths: [ 4.62000, 4.62000, 7.52000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.3900564E+02
convergence: {deltae: 1.240E-08, res2: 6.785E-08, residm: 1.585E-10, diffor: null, }
etotal : -2.47449209E+02
entropy : 0.00000000E+00
fermie : 3.04486341E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.23026665E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.23026665E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.18323242E-02, ]
pressure_GPa: -1.2400E+03
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Fe]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Fe]
cartesian_forces: # hartree/bohr
- [ 1.81144511E-28, 1.31135319E-28, -3.58064524E-29, ]
- [ -1.81144511E-28, -1.31135319E-28, 3.58064524E-29, ]
force_length_stats: {min: 2.26477168E-28, max: 2.26477168E-28, mean: 2.26477168E-28, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.02984 14.53751766
2 2.02984 14.53751766
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 18.540506734318441
Compensation charge over fine fft grid = 18.540535422811224
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-2.58266 0.27037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00101 0.00000 ...
0.27037 0.05891 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00000 ...
0.00000 0.00000 -1.85194 0.00000 0.00000 0.08340 0.00000 0.00000 0.00029 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.85362 0.00000 0.00000 0.08358 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.85194 0.00000 0.00000 0.08340 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.08340 0.00000 0.00000 0.01585 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.08358 0.00000 0.00000 0.01583 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.08340 0.00000 0.00000 0.01585 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00029 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.24610 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24694 0.00000 0.00000 ...
-0.00101 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24737 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24694 ...
... only 12 components have been written...
Atom # 2
-2.58266 0.27037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00101 0.00000 ...
0.27037 0.05891 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00000 ...
0.00000 0.00000 -1.85194 0.00000 0.00000 0.08340 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.85362 0.00000 0.00000 0.08358 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.85194 0.00000 0.00000 0.08340 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.08340 0.00000 0.00000 0.01585 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.08358 0.00000 0.00000 0.01583 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.08340 0.00000 0.00000 0.01585 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00029 0.00000 0.00000 0.00002 0.00000 0.00000 -0.24610 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24694 0.00000 0.00000 ...
-0.00101 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24737 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24694 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
2.00853 0.02974 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.02974 1.64745 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00268 0.00000 ...
0.00000 0.00000 2.05591 0.00000 0.00000 0.57556 0.00000 0.00000 0.00064 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 2.05559 0.00000 0.00000 0.57082 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 2.05591 0.00000 0.00000 0.57556 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.57556 0.00000 0.00000 2.04621 0.00000 0.00000 -0.05076 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.57082 0.00000 0.00000 2.02595 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.57556 0.00000 0.00000 2.04621 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00064 0.00000 0.00000 -0.05076 0.00000 0.00000 1.87895 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.83022 0.00000 0.00000 ...
-0.00001 -0.00268 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.86845 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.83022 ...
... only 12 components have been written...
Atom # 2
2.00853 0.02974 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.02974 1.64745 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00268 0.00000 ...
0.00000 0.00000 2.05591 0.00000 0.00000 0.57556 0.00000 0.00000 -0.00064 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 2.05559 0.00000 0.00000 0.57082 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 2.05591 0.00000 0.00000 0.57556 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.57556 0.00000 0.00000 2.04621 0.00000 0.00000 0.05076 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.57082 0.00000 0.00000 2.02595 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.57556 0.00000 0.00000 2.04621 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00064 0.00000 0.00000 0.05076 0.00000 0.00000 1.87895 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.83022 0.00000 0.00000 ...
-0.00001 -0.00268 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.86845 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.83022 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.877E-12; max= 15.852E-11
reduced coordinates (array xred) for 2 atoms
0.333333333333 0.666666666667 0.250000000000
0.666666666667 0.333333333333 0.750000000000
rms dE/dt= 6.6065E-28; max dE/dt= 1.0771E-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 -0.70575259484372 1.22239935184290 0.99485315214920
2 0.70575259484372 1.22239935184290 2.98455945644760
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 1.3075665E-28 1.8114451E-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= 6.7237769E-27 9.3148245E-27 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 4.620000000000 4.620000000000 7.520000000000 bohr
= 2.444798703686 2.444798703686 3.979412608597 angstroms
Fermi (or HOMO) energy (hartree) = 0.30449 Average Vxc (hartree)= -0.53524
Eigenvalues (hartree) for nkpt= 36 k points:
kpt# 1, nband= 20, wtk= 0.01852, kpt= 0.0833 0.0833 0.0833 (reduced coord)
-3.02680 -3.01392 -1.74724 -1.74312 -1.73962 -1.72805 -1.71504 -1.68552
0.02527 0.15834 0.18817 0.19744 0.20793 0.22213 0.22356 0.22690
0.25094 0.28960 0.40750 0.44368
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 1.96470 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.13841349187708E+01
hartree : 4.14558130171479E+01
xc : -2.33083612356995E+01
Ewald energy : -1.79829228227403E+02
psp_core : 1.67015524211661E+01
local_psp : -1.07257252083985E+02
spherical_terms : -1.65937242896697E+01
internal : -2.47447065479672E+02
'-kT*entropy' : -2.05092481275886E-03
total_energy : -2.47449116404485E+02
total_energy_eV : -6.73343289230026E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.94251883425456E+01
Ewald energy : -1.79829228227403E+02
psp_core : 1.67015524211661E+01
xc_dc : -3.43279368112759E+01
spherical_terms : -2.05663570680045E+01
internal : -2.47447158028063E+02
'-kT*entropy' : -2.05092481275886E-03
total_energy_dc : -2.47449208952876E+02
total_energy_dc_eV : -6.73343541067005E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.23026665E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.23026665E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.18323242E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.2400E+03 GPa]
- sigma(1 1)= 1.24458721E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.24458721E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.23074926E+03 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: 36, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 106, }
cutoff_energies: {ecut: 6.0, pawecutdg: 10.0, }
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+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:
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)= 4.0010374 2.3100000 0.0000000 G(1)= 0.1249676 0.2164502 0.0000000
R(2)= -4.0010374 2.3100000 0.0000000 G(2)= -0.1249676 0.2164502 0.0000000
R(3)= 0.0000000 0.0000000 7.5200000 G(3)= 0.0000000 0.0000000 0.1329787
Unit cell volume ucvol= 1.3900564E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.17077
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.13596
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t09o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 97.574 97.533
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 15, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -247.44920895689 -2.474E+02 7.808E-14 2.372E-07
ETOT 2 -247.44920895534 1.558E-09 1.155E-13 1.412E-07
ETOT 3 -247.44920895228 3.058E-09 2.429E-10 4.527E-10
At SCF step 3 nres2 = 4.53E-10 < tolvrs= 1.00E-07 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.22992622E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.22992622E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.18288863E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.0010374, 2.3100000, 0.0000000, ]
- [ -4.0010374, 2.3100000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5200000, ]
lattice_lengths: [ 4.62000, 4.62000, 7.52000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.3900564E+02
convergence: {deltae: 3.058E-09, res2: 4.527E-10, residm: 2.429E-10, diffor: null, }
etotal : -2.47449209E+02
entropy : 0.00000000E+00
fermie : 3.04496155E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.22992622E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.22992622E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.18288863E-02, ]
pressure_GPa: -1.2399E+03
xred :
- [ 3.3333E-01, 6.6667E-01, 2.5000E-01, Fe]
- [ 6.6667E-01, 3.3333E-01, 7.5000E-01, Fe]
cartesian_forces: # hartree/bohr
- [ -2.10308366E-29, 6.55676597E-29, -4.47580655E-30, ]
- [ 2.10308366E-29, -6.55676597E-29, 4.47580655E-30, ]
force_length_stats: {min: 6.90032385E-29, max: 6.90032385E-29, mean: 6.90032385E-29, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.02984 14.53747664
2 2.02984 14.53747664
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 18.540525609667785
Compensation charge over fine fft grid = 18.540427709596162
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-2.58265 0.27037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00101 0.00000 ...
0.27037 0.05891 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00000 ...
0.00000 0.00000 -1.85193 0.00000 0.00000 0.08340 0.00000 0.00000 0.00029 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.85361 0.00000 0.00000 0.08358 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.85193 0.00000 0.00000 0.08340 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.08340 0.00000 0.00000 0.01585 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.08358 0.00000 0.00000 0.01583 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.08340 0.00000 0.00000 0.01585 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00029 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.24609 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24694 0.00000 0.00000 ...
-0.00101 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24736 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24694 ...
... only 12 components have been written...
Atom # 2
-2.58265 0.27037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00101 0.00000 ...
0.27037 0.05891 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00000 ...
0.00000 0.00000 -1.85193 0.00000 0.00000 0.08340 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.85361 0.00000 0.00000 0.08358 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.85193 0.00000 0.00000 0.08340 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.08340 0.00000 0.00000 0.01585 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.08358 0.00000 0.00000 0.01583 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.08340 0.00000 0.00000 0.01585 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00029 0.00000 0.00000 0.00002 0.00000 0.00000 -0.24609 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24694 0.00000 0.00000 ...
-0.00101 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24736 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.24694 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
2.00853 0.02975 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.02975 1.64748 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00268 0.00000 ...
0.00000 0.00000 2.05591 0.00000 0.00000 0.57557 0.00000 0.00000 0.00064 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 2.05559 0.00000 0.00000 0.57083 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 2.05591 0.00000 0.00000 0.57557 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.57557 0.00000 0.00000 2.04629 0.00000 0.00000 -0.05076 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.57083 0.00000 0.00000 2.02603 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.57557 0.00000 0.00000 2.04629 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00064 0.00000 0.00000 -0.05076 0.00000 0.00000 1.87895 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.83023 0.00000 0.00000 ...
-0.00001 -0.00268 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.86845 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.83023 ...
... only 12 components have been written...
Atom # 2
2.00853 0.02975 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.02975 1.64748 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00268 0.00000 ...
0.00000 0.00000 2.05591 0.00000 0.00000 0.57557 0.00000 0.00000 -0.00064 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 2.05559 0.00000 0.00000 0.57083 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 2.05591 0.00000 0.00000 0.57557 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.57557 0.00000 0.00000 2.04629 0.00000 0.00000 0.05076 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.57083 0.00000 0.00000 2.02603 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.57557 0.00000 0.00000 2.04629 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00064 0.00000 0.00000 0.05076 0.00000 0.00000 1.87895 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.83023 0.00000 0.00000 ...
-0.00001 -0.00268 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.86845 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.83023 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.404E-12; max= 24.288E-11
reduced coordinates (array xred) for 2 atoms
0.333333333333 0.666666666667 0.250000000000
0.666666666667 0.333333333333 0.750000000000
rms dE/dt= 1.4542E-28; max dE/dt= 2.6926E-28; 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 -0.70575259484372 1.22239935184290 0.99485315214920
2 0.70575259484372 1.22239935184290 2.98455945644760
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 3.9839038E-29 6.5567660E-29 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= 2.0486055E-27 3.3716243E-27 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 4.620000000000 4.620000000000 7.520000000000 bohr
= 2.444798703686 2.444798703686 3.979412608597 angstroms
Fermi (or HOMO) energy (hartree) = 0.30450 Average Vxc (hartree)= -0.53524
Eigenvalues (hartree) for nkpt= 36 k points:
kpt# 1, nband= 20, wtk= 0.01852, kpt= 0.0833 0.0833 0.0833 (reduced coord)
-3.02679 -3.01390 -1.74723 -1.74311 -1.73960 -1.72804 -1.71503 -1.68551
0.02527 0.15834 0.18818 0.19745 0.20794 0.22214 0.22358 0.22691
0.25095 0.28961 0.40751 0.44368
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 1.96475 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 2.13841092847196E+01
hartree : 4.14561142169326E+01
xc : -2.33084099260063E+01
Ewald energy : -1.79829228227403E+02
psp_core : 1.67015524211661E+01
local_psp : -1.07257641729802E+02
spherical_terms : -1.65936713624950E+01
internal : -2.47447175322888E+02
'-kT*entropy' : -2.05086363379843E-03
total_energy : -2.47449226186522E+02
total_energy_eV : -6.73343587962141E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.94248393152417E+01
Ewald energy : -1.79829228227403E+02
psp_core : 1.67015524211661E+01
xc_dc : -3.43282239379442E+01
spherical_terms : -2.05664190292208E+01
internal : -2.47447158088644E+02
'-kT*entropy' : -2.05086363379843E-03
total_energy_dc : -2.47449208952277E+02
total_energy_dc_eV : -6.73343541065377E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.22992622E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.22992622E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.18288863E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.2399E+03 GPa]
- sigma(1 1)= 1.24448705E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.24448705E+03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.23064812E+03 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 4.6200000000E+00 4.6200000000E+00 7.5200000000E+00 Bohr
amu 5.58470000E+01
chksymbreak 0
ecut 6.00000000E+00 Hartree
etotal1 -2.4744920895E+02
etotal2 -2.4744920895E+02
fcart1 1.8114451090E-28 1.3113531931E-28 -3.5806452436E-29
-1.8114451090E-28 -1.3113531931E-28 3.5806452436E-29
fcart2 -2.1030836640E-29 6.5567659655E-29 -4.4758065544E-30
2.1030836640E-29 -6.5567659655E-29 4.4758065544E-30
- fftalg 512
getwfk1 0
getwfk2 -1
ixc 11
jdtset 1 2
kpt 8.33333333E-02 8.33333333E-02 8.33333333E-02
2.50000000E-01 8.33333333E-02 8.33333333E-02
4.16666667E-01 8.33333333E-02 8.33333333E-02
-4.16666667E-01 8.33333333E-02 8.33333333E-02
-2.50000000E-01 8.33333333E-02 8.33333333E-02
-8.33333333E-02 8.33333333E-02 8.33333333E-02
2.50000000E-01 2.50000000E-01 8.33333333E-02
4.16666667E-01 2.50000000E-01 8.33333333E-02
-4.16666667E-01 2.50000000E-01 8.33333333E-02
-2.50000000E-01 2.50000000E-01 8.33333333E-02
4.16666667E-01 4.16666667E-01 8.33333333E-02
-4.16666667E-01 4.16666667E-01 8.33333333E-02
8.33333333E-02 8.33333333E-02 2.50000000E-01
2.50000000E-01 8.33333333E-02 2.50000000E-01
4.16666667E-01 8.33333333E-02 2.50000000E-01
-4.16666667E-01 8.33333333E-02 2.50000000E-01
-2.50000000E-01 8.33333333E-02 2.50000000E-01
-8.33333333E-02 8.33333333E-02 2.50000000E-01
2.50000000E-01 2.50000000E-01 2.50000000E-01
4.16666667E-01 2.50000000E-01 2.50000000E-01
-4.16666667E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
4.16666667E-01 4.16666667E-01 2.50000000E-01
-4.16666667E-01 4.16666667E-01 2.50000000E-01
8.33333333E-02 8.33333333E-02 4.16666667E-01
2.50000000E-01 8.33333333E-02 4.16666667E-01
4.16666667E-01 8.33333333E-02 4.16666667E-01
-4.16666667E-01 8.33333333E-02 4.16666667E-01
-2.50000000E-01 8.33333333E-02 4.16666667E-01
-8.33333333E-02 8.33333333E-02 4.16666667E-01
2.50000000E-01 2.50000000E-01 4.16666667E-01
4.16666667E-01 2.50000000E-01 4.16666667E-01
-4.16666667E-01 2.50000000E-01 4.16666667E-01
-2.50000000E-01 2.50000000E-01 4.16666667E-01
4.16666667E-01 4.16666667E-01 4.16666667E-01
-4.16666667E-01 4.16666667E-01 4.16666667E-01
kptrlatt 6 0 0 0 6 0 0 0 6
kptrlen 2.77200000E+01
P mkmem 36
natom 2
nband 20
ndtset 2
ngfft 12 12 18
ngfftdg 15 15 24
nkpt 36
nstep 15
nsym 24
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 1.964697
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 1.993121 0.241853 0.000001
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2.000000 2.000000 1.999760 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.180106 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.992716 1.718505
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2.000000 2.000000 1.991128 1.716680 0.000000 0.000000
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2.000000 2.000000 1.997173 0.200983 0.000000 0.000000
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2.000000 2.000000 2.000000 1.999003 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.995726 1.994603
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2.000000 2.000000 1.999997 0.000043 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.999848 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.999998 1.999957
0.000000 0.000000
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2.000000 2.000000 2.000000 1.987177 0.421069 0.000004
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.998815 0.639083 0.000037 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.977871 0.024665 0.000074 0.000000
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2.000000 2.000000 2.000000 1.999998 1.999604 1.978918
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.999069
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.565503 0.000003 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.984904 0.469543 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.896802 0.107297 0.000000
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2.000000 2.000000 2.000000 2.000000 1.998886 1.994892
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2.000000 1.999971 1.276021 0.000000 0.000000 0.000000
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2.000000 1.999992 0.221595 0.026412 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.946208 1.312634
0.490712 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999975 0.007824 0.000005
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.996037 0.013825 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.999758 1.993782 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 1.876457 0.476158
0.020563 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.999998 1.721982
0.124913 0.000006
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 1.999946 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.977040 0.000589
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.996614 0.000158 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.243676 0.042862 0.000005 0.000000 0.000000
0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.964750
0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.993121 0.241836 0.000001
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.999760 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.180094 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.992717 1.718506
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.010788
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.991131 1.716639 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.997174 0.200948 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999003 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.995727 1.994602
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.999997 0.000043 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 1.999848 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 1.999998 1.999957
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.987178 0.421024 0.000004
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.998816 0.639223 0.000037 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999998 1.999604 1.978915
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2.000000 2.000000 2.000000 2.000000 2.000000 1.999071
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 1.896810 0.107268 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.998886 1.994892
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2.000000 1.999971 1.276448 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.999992 0.221524 0.026458 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.946191 1.312537
0.490634 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 1.999975 0.007823 0.000005
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2.000000 1.996036 0.013842 0.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 1.999758 1.993791 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.876424 0.476091
0.020561 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.999998 1.721923
0.124883 0.000006
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.977031 0.000589
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.243647 0.042933 0.000005 0.000000 0.000000
0.000000 0.000000
occopt 7
pawecutdg 1.00000000E+01 Hartree
prtden 0
prteig 0
prtwf1 1
prtwf2 0
rprim 8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
-8.6602540378E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 194
strten1 4.2302666486E-02 4.2302666486E-02 4.1832324212E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 4.2299262174E-02 4.2299262174E-02 4.1828886341E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
1 1 0 -1 0 0 0 0 1 -1 -1 0 1 0 0 0 0 -1
-1 0 0 1 1 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 0 -1 0 1 1 0 0 0 -1
-1 -1 0 0 1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 1 1 0 -1 0 0 0 0 -1
1 0 0 -1 -1 0 0 0 1 -1 0 0 1 1 0 0 0 -1
0 -1 0 1 1 0 0 0 1 0 1 0 -1 -1 0 0 0 -1
1 1 0 0 -1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
tolvrs 1.00000000E-07
typat 1 1
useylm 1
wtk 0.01852 0.03704 0.03704 0.03704 0.03704 0.01852
0.01852 0.03704 0.03704 0.01852 0.01852 0.01852
0.01852 0.03704 0.03704 0.03704 0.03704 0.01852
0.01852 0.03704 0.03704 0.01852 0.01852 0.01852
0.01852 0.03704 0.03704 0.03704 0.03704 0.01852
0.01852 0.03704 0.03704 0.01852 0.01852 0.01852
xangst -7.0575259484E-01 1.2223993518E+00 9.9485315215E-01
7.0575259484E-01 1.2223993518E+00 2.9845594564E+00
xcart -1.3336791218E+00 2.3100000000E+00 1.8800000000E+00
1.3336791218E+00 2.3100000000E+00 5.6400000000E+00
xred 3.3333333333E-01 6.6666666667E-01 2.5000000000E-01
6.6666666667E-01 3.3333333333E-01 7.5000000000E-01
znucl 26.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
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However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 4.4 wall= 4.4
================================================================================
Calculation completed.
.Delivered 6 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 4.4 wall= 4.4
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