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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_t105-t106-t107-t108-t109/t106.abi
- output file -> t106.abo
- root for input files -> t106i
- root for output files -> t106o
Symmetries : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 4 xclevel = 2
- mband = 25 mffmem = 1 mkmem = 4
mpw = 178 nfft = 3375 nkpt = 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 32 nfftf = 32768
================================================================================
P This job should need less than 18.895 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.545 Mbytes ; DEN or POT disk file : 0.502 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
amu 5.58470000E+01
atvshift 0.00367 0.00367 0.00367 0.00367 0.00367
0.00367 0.00367 0.00367 0.00367 0.00367
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
chkprim 0
diemix 4.50000000E-01
dmatpuopt 3
ecut 8.00000000E+00 Hartree
- fftalg 512
irdwfk 1
istwfk 0 0 0 9
ixc 11
kpt 1.66666667E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 5.00000000E-01 1.66666667E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt 3 0 0 0 3 0 0 0 3
kptrlen 1.62600000E+01
lpawu 2
macro_uj 1
P mkmem 4
natom 2
nband 25
natvshift 5
nbdbuf 2
ngfft 15 15 15
ngfftdg 32 32 32
nkpt 4
nspden 2
nsppol 2
nsym 48
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
occopt 4
pawecutdg 4.00000000E+01 Hartree
pawujrad 2.6686600000E+00 Bohr
prtden 0
prteig 0
prtwf 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 221
symrel 1 0 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 1 0 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
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
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 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 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 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 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
tolvrs 1.00000000E-08
tsmear 1.83746627E-03 Hartree
typat 1 1
usepawu 1
useylm 1
wtk 0.29630 0.44444 0.22222 0.03704
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4340702353E+00 1.4340702353E+00 1.4340702353E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.7100000000E+00 2.7100000000E+00 2.7100000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 26.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 4, mband: 25, nsppol: 2, nspinor: 1, nspden: 2, mpw: 178, }
cutoff_energies: {ecut: 8.0, pawecutdg: 40.0, }
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.83746627E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.4200000 0.0000000 0.0000000 G(1)= 0.1845018 0.0000000 0.0000000
R(2)= 0.0000000 5.4200000 0.0000000 G(2)= 0.0000000 0.1845018 0.0000000
R(3)= 0.0000000 0.0000000 5.4200000 G(3)= 0.0000000 0.0000000 0.1845018
Unit cell volume ucvol= 1.5922009E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 8.000 => boxcut(ratio)= 2.02870
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
ecut(hartree)= 40.000 => boxcut(ratio)= 2.07375
--- 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)
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t106i_WFK
_setup2: Arith. and geom. avg. npw (full set) are 173.333 173.266
******************************************
DFT+U Method used: FLL
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
ETOT 1 -248.64724996139 -2.49E+02 5.34E-10 1.03E-01 4.593
ETOT 2 -248.64938112206 -2.13E-03 6.45E-08 2.26E+00 4.593
ETOT 3 -248.64713317662 2.25E-03 5.34E-04 2.83E-03 4.593
ETOT 4 -248.64714453025 -1.14E-05 1.38E-07 3.38E-03 4.593
ETOT 5 -248.64714116498 3.37E-06 1.94E-06 1.33E-04 4.593
ETOT 6 -248.64714123649 -7.15E-08 8.39E-08 2.44E-05 4.593
ETOT 7 -248.64714126498 -2.85E-08 4.72E-08 6.68E-06 4.593
ETOT 8 -248.64714125817 6.80E-09 1.54E-09 4.38E-07 4.593
ETOT 9 -248.64714125836 -1.84E-10 1.57E-11 2.79E-07 4.593
ETOT 10 -248.64714125880 -4.42E-10 8.65E-11 1.68E-08 4.593
ETOT 11 -248.64714125875 5.31E-11 6.16E-12 2.26E-09 4.593
At SCF step 11 nres2 = 2.26E-09 < tolvrs= 1.00E-08 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.34577247E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.34577247E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.34577247E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.4200000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.4200000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.4200000, ]
lattice_lengths: [ 5.42000, 5.42000, 5.42000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.5922009E+02
convergence: {deltae: 5.309E-11, res2: 2.258E-09, residm: 6.164E-12, diffor: null, }
etotal : -2.48647141E+02
entropy : 0.00000000E+00
fermie : 2.51178359E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.34577247E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.34577247E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.34577247E-03, ]
pressure_GPa: -2.1612E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Fe]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.02984 8.312330 5.918983 14.231313 2.393347
2 2.02984 8.307193 5.932883 14.240076 2.374309
---------------------------------------------------------------------
Sum: 16.619523 11.851866 28.471389 4.767656
Total magnetization (from the atomic spheres): 4.767656
Total magnetization (exact up - dn): 4.592591
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 19.149958927394948
Compensation charge over fine fft grid = 19.149947956335193
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.53989 0.26375 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.26375 0.06294 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.81920 0.00000 0.00000 0.07965 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.81920 0.00000 0.00000 0.07965 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.81920 0.00000 0.00000 0.07965 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07965 0.00000 0.00000 0.01689 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07965 0.00000 0.00000 0.01689 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07965 0.00000 0.00000 0.01689 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22124 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22124 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22613 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22124 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
-2.47870 0.24934 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.24934 0.06373 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.74068 0.00000 0.00000 0.07016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.74068 0.00000 0.00000 0.07016 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.74068 0.00000 0.00000 0.07016 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07016 0.00000 0.00000 0.01751 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07016 0.00000 0.00000 0.01751 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07016 0.00000 0.00000 0.01751 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16379 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16379 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.15969 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16379 ...
... only 12 components have been written...
Atom # 2 - Spin component 1
-2.53717 0.26311 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.26311 0.06302 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.81575 0.00000 0.00000 0.07923 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.81575 0.00000 0.00000 0.07923 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.81575 0.00000 0.00000 0.07923 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07923 0.00000 0.00000 0.01693 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07923 0.00000 0.00000 0.01693 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07923 0.00000 0.00000 0.01693 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22175 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22175 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22666 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22175 ...
... only 12 components have been written...
Atom # 2 - Spin component 2
-2.47647 0.24881 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.24881 0.06380 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.73787 0.00000 0.00000 0.06981 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.73787 0.00000 0.00000 0.06981 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.73787 0.00000 0.00000 0.06981 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06981 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06981 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06981 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16481 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16481 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16070 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16481 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.99912 -0.02101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.02101 0.64325 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.00525 0.00000 0.00000 0.01757 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.00525 0.00000 0.00000 0.01757 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.00525 0.00000 0.00000 0.01757 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.01757 0.00000 0.00000 0.73788 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01757 0.00000 0.00000 0.73788 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.01757 0.00000 0.00000 0.73788 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99415 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99415 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.98612 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99415 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.99964 -0.01454 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.01454 0.67800 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.00643 0.00000 0.00000 0.03888 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.00643 0.00000 0.00000 0.03888 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.00643 0.00000 0.00000 0.03888 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.03888 0.00000 0.00000 0.99416 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.03888 0.00000 0.00000 0.99416 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.03888 0.00000 0.00000 0.99416 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.62887 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.62887 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.37861 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.62887 ...
... only 12 components have been written...
Atom # 2 - Spin component 1
0.99916 -0.02060 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.02060 0.63930 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.00533 0.00000 0.00000 0.01888 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.00533 0.00000 0.00000 0.01888 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.00533 0.00000 0.00000 0.01888 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.01888 0.00000 0.00000 0.73440 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01888 0.00000 0.00000 0.73440 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.01888 0.00000 0.00000 0.73440 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99464 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99464 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.98662 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99464 ...
... only 12 components have been written...
Atom # 2 - Spin component 2
0.99967 -0.01416 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.01416 0.67500 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.00650 0.00000 0.00000 0.04003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.00650 0.00000 0.00000 0.04003 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.00650 0.00000 0.00000 0.04003 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.04003 0.00000 0.00000 0.99110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.04003 0.00000 0.00000 0.99110 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.04003 0.00000 0.00000 0.99110 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.63326 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.63326 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.38202 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.63326 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
0.99415 0.00000 0.00000 0.00000 0.00000 0.01295 0.00000 0.00000 0.00000 0.00000
0.00000 0.99415 0.00000 0.00000 0.00000 0.00000 0.01295 0.00000 0.00000 0.00000
0.00000 0.00000 0.98612 0.00000 0.00000 0.00000 0.00000 0.00393 0.00000 0.00000
0.00000 0.00000 0.00000 0.99415 0.00000 0.00000 0.00000 0.00000 0.01295 0.00000
0.00000 0.00000 0.00000 0.00000 0.98612 0.00000 0.00000 0.00000 0.00000 0.00393
0.01295 0.00000 0.00000 0.00000 0.00000 0.00248 0.00000 0.00000 0.00000 0.00000
0.00000 0.01295 0.00000 0.00000 0.00000 0.00000 0.00248 0.00000 0.00000 0.00000
0.00000 0.00000 0.00393 0.00000 0.00000 0.00000 0.00000 0.00230 0.00000 0.00000
0.00000 0.00000 0.00000 0.01295 0.00000 0.00000 0.00000 0.00000 0.00248 0.00000
0.00000 0.00000 0.00000 0.00000 0.00393 0.00000 0.00000 0.00000 0.00000 0.00230
Atom # 1 - L=2 ONLY - Spin component 2
0.62887 0.00000 0.00000 0.00000 0.00000 0.04358 0.00000 0.00000 0.00000 0.00000
0.00000 0.62887 0.00000 0.00000 0.00000 0.00000 0.04358 0.00000 0.00000 0.00000
0.00000 0.00000 0.37861 0.00000 0.00000 0.00000 0.00000 0.03511 0.00000 0.00000
0.00000 0.00000 0.00000 0.62887 0.00000 0.00000 0.00000 0.00000 0.04358 0.00000
0.00000 0.00000 0.00000 0.00000 0.37861 0.00000 0.00000 0.00000 0.00000 0.03511
0.04358 0.00000 0.00000 0.00000 0.00000 0.00339 0.00000 0.00000 0.00000 0.00000
0.00000 0.04358 0.00000 0.00000 0.00000 0.00000 0.00339 0.00000 0.00000 0.00000
0.00000 0.00000 0.03511 0.00000 0.00000 0.00000 0.00000 0.00342 0.00000 0.00000
0.00000 0.00000 0.00000 0.04358 0.00000 0.00000 0.00000 0.00000 0.00339 0.00000
0.00000 0.00000 0.00000 0.00000 0.03511 0.00000 0.00000 0.00000 0.00000 0.00342
Atom # 2 - L=2 ONLY - Spin component 1
0.99464 0.00000 0.00000 0.00000 0.00000 0.01337 0.00000 0.00000 0.00000 0.00000
0.00000 0.99464 0.00000 0.00000 0.00000 0.00000 0.01337 0.00000 0.00000 0.00000
0.00000 0.00000 0.98662 0.00000 0.00000 0.00000 0.00000 0.00429 0.00000 0.00000
0.00000 0.00000 0.00000 0.99464 0.00000 0.00000 0.00000 0.00000 0.01337 0.00000
0.00000 0.00000 0.00000 0.00000 0.98662 0.00000 0.00000 0.00000 0.00000 0.00429
0.01337 0.00000 0.00000 0.00000 0.00000 0.00248 0.00000 0.00000 0.00000 0.00000
0.00000 0.01337 0.00000 0.00000 0.00000 0.00000 0.00248 0.00000 0.00000 0.00000
0.00000 0.00000 0.00429 0.00000 0.00000 0.00000 0.00000 0.00229 0.00000 0.00000
0.00000 0.00000 0.00000 0.01337 0.00000 0.00000 0.00000 0.00000 0.00248 0.00000
0.00000 0.00000 0.00000 0.00000 0.00429 0.00000 0.00000 0.00000 0.00000 0.00229
Atom # 2 - L=2 ONLY - Spin component 2
0.63326 0.00000 0.00000 0.00000 0.00000 0.04372 0.00000 0.00000 0.00000 0.00000
0.00000 0.63326 0.00000 0.00000 0.00000 0.00000 0.04372 0.00000 0.00000 0.00000
0.00000 0.00000 0.38202 0.00000 0.00000 0.00000 0.00000 0.03527 0.00000 0.00000
0.00000 0.00000 0.00000 0.63326 0.00000 0.00000 0.00000 0.00000 0.04372 0.00000
0.00000 0.00000 0.00000 0.00000 0.38202 0.00000 0.00000 0.00000 0.00000 0.03527
0.04372 0.00000 0.00000 0.00000 0.00000 0.00339 0.00000 0.00000 0.00000 0.00000
0.00000 0.04372 0.00000 0.00000 0.00000 0.00000 0.00339 0.00000 0.00000 0.00000
0.00000 0.00000 0.03527 0.00000 0.00000 0.00000 0.00000 0.00342 0.00000 0.00000
0.00000 0.00000 0.00000 0.04372 0.00000 0.00000 0.00000 0.00000 0.00339 0.00000
0.00000 0.00000 0.00000 0.00000 0.03527 0.00000 0.00000 0.00000 0.00000 0.00342
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
Atom 1. Occ. for lpawu and for spin 1 = 4.12205
Atom 1. Occ. for lpawu and for spin 2 = 1.68394
=> On atom 1, local Mag. for lpawu is -2.438105
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.81617 0.00000 0.00000 0.00000 0.00000
0.00000 0.81617 0.00000 0.00000 0.00000
0.00000 0.00000 0.83677 0.00000 0.00000
0.00000 0.00000 0.00000 0.81617 0.00000
0.00000 0.00000 0.00000 0.00000 0.83677
Occupation matrix for spin 2
0.41178 0.00000 0.00000 0.00000 0.00000
0.00000 0.41178 0.00000 0.00000 0.00000
0.00000 0.00000 0.22430 0.00000 0.00000
0.00000 0.00000 0.00000 0.41178 0.00000
0.00000 0.00000 0.00000 0.00000 0.22430
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
Atom 2. Occ. for lpawu and for spin 1 = 4.11799
Atom 2. Occ. for lpawu and for spin 2 = 1.69874
=> On atom 2, local Mag. for lpawu is -2.419251
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.81531 0.00000 0.00000 0.00000 0.00000
0.00000 0.81531 0.00000 0.00000 0.00000
0.00000 0.00000 0.83604 0.00000 0.00000
0.00000 0.00000 0.00000 0.81531 0.00000
0.00000 0.00000 0.00000 0.00000 0.83604
Occupation matrix for spin 2
0.41509 0.00000 0.00000 0.00000 0.00000
0.00000 0.41509 0.00000 0.00000 0.00000
0.00000 0.00000 0.22674 0.00000 0.00000
0.00000 0.00000 0.00000 0.41509 0.00000
0.00000 0.00000 0.00000 0.00000 0.22674
---------- calculate U, (J) start ----------
All pawujat ok and equal to 1
macro_uj=1 and nspden=2: standard determination of Hubbard U-parameter
*********************************************************************
************************ Linear Response U ************************
Info printed for perturbed atom: 1
Perturbations Occupations
--------------- -----------------------------
alpha [eV] Unscreened Screened
--------------- -----------------------------
0.0000000000 5.8155671410 5.8155671410
0.1000000000 5.7846783033 5.8059777195
Scalar response functions:
Chi0 [eV^-1]: -0.68642
Chi [eV^-1]: -0.09589
The scalar U from the two-point regression scheme is 8.97132 eV.
*********************************************************************
*********************************************************************
Note: For more reliable linear regressions of the response
matrices, it is advised that you have more than two points.
See the LRUJ protocol for more information.
URES ii nat r_max U(J)[eV] U_ASA[eV] U_inf[eV]
URES 1 2 4.69390 4.59799 3.56541 3.10196
URES 2 16 9.38770 8.37814 6.49664 5.65217
URES 3 54 14.08160 8.73853 6.77609 5.89530
URES 4 128 18.77540 8.81759 6.83739 5.94864
URES 5 250 23.46930 8.84452 6.85828 5.96681
---------- calculate U, (J) end --------------
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.702E-13; max= 61.645E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; 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 1.43407023527890 1.43407023527890 1.43407023527890
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
= 2.868140470558 2.868140470558 2.868140470558 angstroms
Fermi (or HOMO) energy (hartree) = 0.25118 Average Vxc (hartree)= -0.50514
Magnetization (Bohr magneton)= 4.59259259E+00
Total spin up = 1.82962963E+01 Total spin down = 1.37037037E+01
Eigenvalues (hartree) for nkpt= 4 k points, SPIN UP:
kpt# 1, nband= 25, wtk= 0.29630, kpt= 0.1667 0.1667 0.1667 (reduced coord)
-3.00224 -2.99710 -1.74883 -1.74883 -1.74610 -1.74051 -1.73908 -1.73908
0.01988 0.11532 0.11532 0.16652 0.16652 0.18864 0.21130 0.21130
0.21467 0.24043 0.24043 0.54723 0.54723 0.60283 0.96810 0.96810
0.98033
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 4 k points, SPIN DOWN:
kpt# 1, nband= 25, wtk= 0.29630, kpt= 0.1667 0.1667 0.1667 (reduced coord)
-2.90014 -2.89558 -1.64983 -1.64983 -1.64652 -1.64160 -1.63954 -1.63954
0.02421 0.18011 0.18011 0.24100 0.24100 0.26201 0.29532 0.30882
0.30882 0.32635 0.32635 0.57600 0.57600 0.62868 0.97591 0.97591
0.99285
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.88342084638341E+01
hartree : 4.68095094803436E+01
xc : -2.34850560186220E+01
Ewald energy : -1.71889993187126E+02
psp_core : 1.45811374803459E+01
local_psp : -1.18681199096560E+02
spherical_terms : -1.48371422444337E+01
internal : -2.48668535122218E+02
'-kT*entropy' : 5.08873107439217E-05
total_energy : -2.48668484234908E+02
total_energy_eV : -6.76661357840043E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.92626492903332E+01
Ewald energy : -1.71889993187126E+02
psp_core : 1.45811374803459E+01
xc_dc : -3.96338108878075E+01
spherical_terms : -2.24418762611356E+01
internal : -2.48647192146057E+02
'-kT*entropy' : 5.08873107439217E-05
total_energy_dc : -2.48647141258746E+02
total_energy_dc_eV : -6.76603280648339E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.34577247E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.34577247E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.34577247E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.1612E+02 GPa]
- sigma(1 1)= 2.16120051E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.16120051E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.16120051E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
amu 5.58470000E+01
atvshift 0.00367 0.00367 0.00367 0.00367 0.00367
0.00367 0.00367 0.00367 0.00367 0.00367
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
chkprim 0
diemix 4.50000000E-01
dmatpuopt 3
ecut 8.00000000E+00 Hartree
etotal -2.4864714126E+02
fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
irdwfk 1
istwfk 0 0 0 9
ixc 11
kpt 1.66666667E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 5.00000000E-01 1.66666667E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt 3 0 0 0 3 0 0 0 3
kptrlen 1.62600000E+01
lpawu 2
macro_uj 1
P mkmem 4
natom 2
nband 25
natvshift 5
nbdbuf 2
ngfft 15 15 15
ngfftdg 32 32 32
nkpt 4
nspden 2
nsppol 2
nsym 48
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
occopt 4
pawecutdg 4.00000000E+01 Hartree
pawujrad 2.6686600000E+00 Bohr
prtden 0
prteig 0
prtwf 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 221
strten 7.3457724680E-03 7.3457724680E-03 7.3457724680E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 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 1 0 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
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 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 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 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 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
tolvrs 1.00000000E-08
tsmear 1.83746627E-03 Hartree
typat 1 1
usepawu 1
useylm 1
wtk 0.29630 0.44444 0.22222 0.03704
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4340702353E+00 1.4340702353E+00 1.4340702353E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.7100000000E+00 2.7100000000E+00 2.7100000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 26.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- 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] Facilities and practices for linear response Hubbard parameters U and J in Abinit.
- L. MacEnulty, M. Giantomassi, B. Amadon, G.-M. Rignanese and D.D. O'Regan Electron. Struct. 6 037003 (2024).
- Comment: to be cited in case the Hubbard U or Hund's J are calculated using the lrUJ utility
- or the renovated functionalities of UJdet, i.e., macro_uj>0.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#MacEnulty2024
-
- [2] Gamma and beta cerium: DFT+U calculations of ground-state parameters.
- B. Amadon, F. Jollet and M. Torrent, Phys. Rev. B 77, 155104 (2008).
- Comment: DFT+U calculations, usepawu/=0. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008a
-
- [3] 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
-
- [4] 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
-
- [5] 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
-
- [6] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 2.2 wall= 2.2
================================================================================
Calculation completed.
.Delivered 10 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.2 wall= 2.2
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