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.Version 10.1.4.5 of ABINIT, released Jun 2024.
.(MPI version, prepared for a x86_64_linux_nvhpc23.9-0 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 : Mon 12 Aug 2024.
- ( at 11h57 )
- input file -> t02.abi
- output file -> t02_MPI2.abo
- root for input files -> t02_MPI2i
- root for output files -> t02_MPI2o
Magnetic group, Shubnikov type IV
Fedorov space group R-3 m (#166)
Magnetic Bravais lattice hR_I (rhombohedral, centered magnetic, #31)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2
occopt = 7 xclevel = 1
- mband = 28 mffmem = 1 mkmem = 5
mpw = 276 nfft = 8192 nkpt = 10
Pmy_natom= 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 32 nfftf = 8192
================================================================================
P This job should need less than 8.990 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.181 Mbytes ; DEN or POT disk file : 0.065 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 3 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 1
-
-outvars: echo values of preprocessed input variables --------
acell 7.9200000000E+00 7.9200000000E+00 7.9200000000E+00 Bohr
amu 5.86900000E+01 1.59994000E+01
bandpp 14
chksymbreak 0
diemix 5.00000000E-01
dmatpawu 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
ecut 8.00000000E+00 Hartree
- fftalg 512
- gpu_option 2
-invovl_blksliced 0
istwfk 0 0 0 0 0 0 0 0 0 1
ixc 7
jpawu 3.50000000E-02 0.00000000E+00 Hartree
kpt 1.66666667E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 5.00000000E-01 1.66666667E-01
-1.66666667E-01 5.00000000E-01 1.66666667E-01
-1.66666667E-01 -1.66666667E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 5.00000000E-01
5.00000000E-01 1.66666667E-01 5.00000000E-01
-1.66666667E-01 1.66666667E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt 3 0 0 0 3 0 0 0 3
kptrlen 1.68008571E+01
lpawu 2 -1
P mkmem 5
natom 4
nband 28
ngfft 16 16 32
ngfftdg 16 16 32
nkpt 10
nblock_lobpcg 2
nspden 2
nstep 15
nsym 24
ntypat 2
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
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 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 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 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 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 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 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 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 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 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 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 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 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 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 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 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 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 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 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000
occopt 7
pawecutdg 1.00000000E+01 Hartree
prtden 0
prteig 0
prtwf 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 166
spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm 1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1
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
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 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1
0 1 0 -1 1 0 0 2 -1 0 1 0 -1 1 0 0 2 -1
1 -1 0 0 -1 0 0 -2 1 1 -1 0 0 -1 0 0 -2 1
-1 1 0 0 1 0 0 2 -1 -1 1 0 0 1 0 0 2 -1
-1 1 0 -1 0 0 -2 0 1 -1 1 0 -1 0 0 -2 0 1
1 -1 0 1 0 0 2 0 -1 1 -1 0 1 0 0 2 0 -1
-1 0 0 -1 1 0 -2 0 1 -1 0 0 -1 1 0 -2 0 1
1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
tolvrs 1.00000000E-07
tsmear 1.50000000E-02 Hartree
typat 1 1 2 2
upawu 3.00000000E-01 0.00000000E+00 Hartree
usedmatpu 3
usepawu 1
- useylm 1
- wfoptalg 114
wtk 0.07407 0.14815 0.14815 0.07407 0.14815 0.07407
0.07407 0.14815 0.07407 0.03704
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0955417460E+00 2.0955417460E+00 -2.0880793867E-33
2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
4.1910834920E+00 4.1910834920E+00 2.0955417460E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.9600000000E+00 3.9600000000E+00 -3.9458981845E-33
3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
7.9200000000E+00 7.9200000000E+00 3.9600000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.7710718120E-17 -2.7710718120E-17 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
znucl 28.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 2, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 4, nkpt: 10, mband: 28, nsppol: 1, nspinor: 1, nspden: 2, mpw: 276, }
cutoff_energies: {ecut: 8.0, pawecutdg: 10.0, }
electrons: {nelect: 4.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.50000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
Citation for XC functional:
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.9600000 3.9600000 G(1)= -0.1262626 0.1262626 0.1262626
R(2)= 3.9600000 0.0000000 3.9600000 G(2)= 0.1262626 -0.1262626 0.1262626
R(3)= 7.9200000 7.9200000 0.0000000 G(3)= 0.0631313 0.0631313 -0.0631313
Unit cell volume ucvol= 2.4839654E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
ecut(hartree)= 8.000 => boxcut(ratio)= 2.24388
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.069997 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 32
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00699
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/sarrautem/abinit/tests//Pspdir/28ni.paw
- pspatm: opening atomic psp file /home/sarrautem/abinit/tests//Pspdir/28ni.paw
- Paw atomic data for element Ni - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5
- 28.00000 18.00000 20061204 znucl, zion, pspdat
7 7 2 0 350 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
Spheres core radius: rc_sph= 2.30000000
3 radial meshes are used:
- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.11804E-04 BB= 0.35000E-01
- mesh 2: r(i)=step*(i-1), size= 921 , step= 0.25000E-02
- mesh 3: r(i)=AA*exp(BB*(i-2)), size= 391 , AA= 0.11804E-04 BB= 0.35000E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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
- pspini: atom type 2 psp file is /home/sarrautem/abinit/tests//Pspdir/8o.2.paw
- pspatm: opening atomic psp file /home/sarrautem/abinit/tests//Pspdir/8o.2.paw
- Paw atomic data extracted from US-psp (D.Vanderbilt): Oxygen
- 8.00000 6.00000 20050722 znucl, zion, pspdat
7 11 2 0 489 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= 1.21105161
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 489 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 548 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 509 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.30984E-03 BB= 0.16949E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
5.32753584E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 268.741 268.707
******************************************
DFT+U Method used: FLL
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 15, nline: 4, wfoptalg: 114, }
tolerances: {tolvrs: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -373.48406789701 -3.735E+02 8.931E-05 1.621E+01
ETOT 2 -371.61559355224 1.868E+00 2.931E-08 6.377E+00
ETOT 3 -370.24657730941 1.369E+00 2.280E-05 6.427E-01
ETOT 4 -370.47676515246 -2.302E-01 1.776E-04 1.051E+00
ETOT 5 -370.46691092538 9.854E-03 6.154E-05 1.308E-02
ETOT 6 -370.46799948442 -1.089E-03 3.808E-06 1.233E-01
ETOT 7 -370.46675984318 1.240E-03 1.971E-06 2.369E-02
ETOT 8 -370.46640951111 3.503E-04 3.678E-06 4.955E-03
ETOT 9 -370.46633115282 7.836E-05 1.791E-07 1.455E-05
ETOT 10 -370.46633396204 -2.809E-06 8.406E-10 7.900E-05
ETOT 11 -370.46633252252 1.440E-06 1.042E-08 9.307E-07
ETOT 12 -370.46633259106 -6.854E-08 1.110E-11 3.431E-07
ETOT 13 -370.46633260979 -1.873E-08 7.195E-12 7.134E-08
At SCF step 13 nres2 = 7.13E-08 < tolvrs= 1.00E-07 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.69588358E-02 sigma(3 2)= -8.82250104E-05
sigma(2 2)= 2.69588358E-02 sigma(3 1)= -8.82250104E-05
sigma(3 3)= 2.69588358E-02 sigma(2 1)= 8.82250104E-05
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.9600000, 3.9600000, ]
- [ 3.9600000, 0.0000000, 3.9600000, ]
- [ 7.9200000, 7.9200000, 0.0000000, ]
lattice_lengths: [ 5.60029, 5.60029, 11.20057, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.4839654E+02
convergence: {deltae: -1.873E-08, res2: 7.134E-08, residm: 7.195E-12, diffor: null, }
etotal : -3.70466333E+02
entropy : 0.00000000E+00
fermie : 1.90622157E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.69588358E-02, 8.82250104E-05, -8.82250104E-05, ]
- [ 8.82250104E-05, 2.69588358E-02, -8.82250104E-05, ]
- [ -8.82250104E-05, -8.82250104E-05, 2.69588358E-02, ]
pressure_GPa: -7.9316E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
- [ 2.7711E-17, -2.7711E-17, 5.0000E-01, Ni]
- [ 5.0000E-01, 5.0000E-01, 2.5000E-01, O]
- [ 5.0000E-01, 5.0000E-01, 7.5000E-01, O]
cartesian_forces: # hartree/bohr
- [ -1.66006083E-32, -1.66006083E-32, 1.66006083E-32, ]
- [ 4.98018248E-32, 4.98018248E-32, -4.98018248E-32, ]
- [ -1.66006083E-32, -1.66006083E-32, 1.66006083E-32, ]
- [ -1.66006083E-32, -1.66006083E-32, 1.66006083E-32, ]
force_length_stats: {min: 2.87530970E-32, max: 8.62592909E-32, mean: 4.31296455E-32, }
...
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 2.30000 9.223793 7.880775 17.104567 1.343018
2 2.30000 7.880775 9.223793 17.104567 -1.343018
3 1.21105 1.730152 1.730152 3.460304 -0.000000
4 1.21105 1.730152 1.730152 3.460304 -0.000000
---------------------------------------------------------------------
Sum: 20.564872 20.564872 41.129743 -0.000000
Total magnetization (from the atomic spheres): -0.000000
Total magnetization (exact up - dn): -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 21.861331093150444
Compensation charge over fft grid = 21.862891219460675
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.96308 -0.99059 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00009 0.00000 -0.00009 ...
-0.99059 -0.57576 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00003 ...
0.00000 0.00000 -2.41289 -0.00008 0.00008 -0.54248 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00008 -2.41289 -0.00008 -0.00002 -0.54248 -0.00002 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00008 -0.00008 -2.41289 0.00002 -0.00002 -0.54248 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.54248 -0.00002 0.00002 -0.32698 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00002 -0.54248 -0.00002 -0.00001 -0.32698 -0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00002 -0.00002 -0.54248 0.00001 -0.00001 -0.32698 0.00000 0.00000 0.00000 0.00000 ...
0.00009 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.56208 -0.00010 -0.00016 -0.00010 ...
-0.00009 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.56208 -0.00008 0.00010 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00008 -0.60924 -0.00008 ...
-0.00009 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00010 -0.00008 -0.56208 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
-2.93264 -0.97789 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00004 ...
-0.97789 -0.57550 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 ...
0.00000 0.00000 -2.37180 -0.00003 0.00003 -0.53084 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00003 -2.37180 -0.00003 -0.00001 -0.53084 -0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00003 -0.00003 -2.37180 0.00001 -0.00001 -0.53084 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.53084 -0.00001 0.00001 -0.32505 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00001 -0.53084 -0.00001 -0.00000 -0.32505 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00001 -0.00001 -0.53084 0.00000 -0.00000 -0.32505 0.00000 0.00000 0.00000 0.00000 ...
0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.55311 -0.00012 0.00028 -0.00012 ...
-0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.55311 0.00014 0.00012 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00014 -0.35466 0.00014 ...
-0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00012 0.00014 -0.55311 ...
... only 12 components have been written...
Atom # 4 - Spin component 1
0.64940 1.09395 0.00025 -0.00025 0.00025 0.00039 -0.00039 0.00039 -0.00001 0.00001 0.00000 0.00001 ...
1.09395 1.83977 0.00040 -0.00040 0.00040 0.00063 -0.00063 0.00063 -0.00002 0.00002 0.00000 0.00002 ...
0.00025 0.00040 -0.31679 -0.00005 0.00005 -0.36668 -0.00007 0.00007 -0.00012 0.00012 0.00004 -0.00000 ...
-0.00025 -0.00040 -0.00005 -0.31679 -0.00005 -0.00007 -0.36668 -0.00007 -0.00000 -0.00012 0.00009 -0.00012 ...
0.00025 0.00040 0.00005 -0.00005 -0.31679 0.00007 -0.00007 -0.36668 -0.00012 -0.00000 0.00004 0.00012 ...
0.00039 0.00063 -0.36668 -0.00007 0.00007 -0.39235 -0.00010 0.00010 -0.00018 0.00018 0.00006 -0.00000 ...
-0.00039 -0.00063 -0.00007 -0.36668 -0.00007 -0.00010 -0.39235 -0.00010 -0.00000 -0.00018 0.00013 -0.00018 ...
0.00039 0.00063 0.00007 -0.00007 -0.36668 0.00010 -0.00010 -0.39235 -0.00018 -0.00000 0.00006 0.00018 ...
-0.00001 -0.00002 -0.00012 -0.00000 -0.00012 -0.00018 -0.00000 -0.00018 -0.01803 -0.00000 -0.00001 -0.00000 ...
0.00001 0.00002 0.00012 -0.00012 -0.00000 0.00018 -0.00018 -0.00000 -0.00000 -0.01803 -0.00000 0.00000 ...
0.00000 0.00000 0.00004 0.00009 0.00004 0.00006 0.00013 0.00006 -0.00001 -0.00000 -0.01815 -0.00000 ...
0.00001 0.00002 -0.00000 -0.00012 0.00012 -0.00000 -0.00018 0.00018 -0.00000 0.00000 -0.00000 -0.01803 ...
... only 12 components have been written...
Atom # 4 - Spin component 2
0.64940 1.09395 -0.00025 0.00025 -0.00025 -0.00039 0.00039 -0.00039 -0.00001 0.00001 0.00000 0.00001 ...
1.09395 1.83977 -0.00040 0.00040 -0.00040 -0.00063 0.00063 -0.00063 -0.00002 0.00002 0.00000 0.00002 ...
-0.00025 -0.00040 -0.31679 -0.00005 0.00005 -0.36668 -0.00007 0.00007 0.00012 -0.00012 -0.00004 0.00000 ...
0.00025 0.00040 -0.00005 -0.31679 -0.00005 -0.00007 -0.36668 -0.00007 0.00000 0.00012 -0.00009 0.00012 ...
-0.00025 -0.00040 0.00005 -0.00005 -0.31679 0.00007 -0.00007 -0.36668 0.00012 0.00000 -0.00004 -0.00012 ...
-0.00039 -0.00063 -0.36668 -0.00007 0.00007 -0.39235 -0.00010 0.00010 0.00018 -0.00018 -0.00006 0.00000 ...
0.00039 0.00063 -0.00007 -0.36668 -0.00007 -0.00010 -0.39235 -0.00010 0.00000 0.00018 -0.00013 0.00018 ...
-0.00039 -0.00063 0.00007 -0.00007 -0.36668 0.00010 -0.00010 -0.39235 0.00018 0.00000 -0.00006 -0.00018 ...
-0.00001 -0.00002 0.00012 0.00000 0.00012 0.00018 0.00000 0.00018 -0.01803 -0.00000 -0.00001 -0.00000 ...
0.00001 0.00002 -0.00012 0.00012 0.00000 -0.00018 0.00018 0.00000 -0.00000 -0.01803 -0.00000 0.00000 ...
0.00000 0.00000 -0.00004 -0.00009 -0.00004 -0.00006 -0.00013 -0.00006 -0.00001 -0.00000 -0.01815 -0.00000 ...
0.00001 0.00002 0.00000 0.00012 -0.00012 0.00000 0.00018 -0.00018 -0.00000 0.00000 -0.00000 -0.01803 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00556 -0.03771 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00016 0.00000 -0.00016 ...
-0.03771 0.15711 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00038 0.00038 0.00000 0.00038 ...
0.00000 0.00000 0.85417 0.00021 -0.00021 0.21248 -0.00025 0.00025 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00021 0.85417 0.00021 -0.00025 0.21248 -0.00025 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00021 0.00021 0.85417 0.00025 -0.00025 0.21248 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.21248 -0.00025 0.00025 0.14123 -0.00036 0.00036 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00025 0.21248 -0.00025 -0.00036 0.14123 -0.00036 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00025 -0.00025 0.21248 0.00036 -0.00036 0.14123 0.00000 0.00000 0.00000 0.00000 ...
0.00016 -0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.95285 0.00023 0.00011 0.00023 ...
-0.00016 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 0.95285 0.00005 -0.00023 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00005 0.96973 0.00005 ...
-0.00016 0.00038 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00023 0.00005 0.95285 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
1.00497 -0.03823 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00015 0.00000 -0.00015 ...
-0.03823 0.16338 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 0.00031 0.00000 0.00031 ...
0.00000 0.00000 0.85270 0.00022 -0.00022 0.21308 -0.00026 0.00026 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00022 0.85270 0.00022 -0.00026 0.21308 -0.00026 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00022 0.00022 0.85270 0.00026 -0.00026 0.21308 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.21308 -0.00026 0.00026 0.14970 -0.00037 0.00037 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00026 0.21308 -0.00026 -0.00037 0.14970 -0.00037 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00026 -0.00026 0.21308 0.00037 -0.00037 0.14970 0.00000 0.00000 0.00000 0.00000 ...
0.00015 -0.00031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.94995 0.00022 -0.00124 0.00022 ...
-0.00015 0.00031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.94995 -0.00062 -0.00022 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00124 -0.00062 0.25463 -0.00062 ...
-0.00015 0.00031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00022 -0.00062 0.94995 ...
... only 12 components have been written...
Atom # 4 - Spin component 1
1.25381 -0.12309 0.00990 -0.00990 0.00990 -0.00397 0.00397 -0.00397 0.00779 -0.00779 0.00000 -0.00779 ...
-0.12309 0.03047 -0.02510 0.02510 -0.02510 0.00604 -0.00604 0.00604 -0.00281 0.00281 0.00000 0.00281 ...
0.00990 -0.02510 2.22737 -0.00931 0.00931 -0.75824 0.00383 -0.00383 -0.00154 0.00154 -0.04415 -0.00560 ...
-0.00990 0.02510 -0.00931 2.22737 -0.00931 0.00383 -0.75824 0.00383 -0.00560 -0.00154 -0.08830 -0.00154 ...
0.00990 -0.02510 0.00931 -0.00931 2.22737 -0.00383 0.00383 -0.75824 -0.00154 -0.00560 -0.04415 0.00154 ...
-0.00397 0.00604 -0.75824 0.00383 -0.00383 0.26537 -0.00149 0.00149 0.00080 -0.00080 0.00800 0.00140 ...
0.00397 -0.00604 0.00383 -0.75824 0.00383 -0.00149 0.26537 -0.00149 0.00140 0.00080 0.01600 0.00080 ...
-0.00397 0.00604 -0.00383 0.00383 -0.75824 0.00149 -0.00149 0.26537 0.00080 0.00140 0.00800 -0.00080 ...
0.00779 -0.00281 -0.00154 -0.00560 -0.00154 0.00080 0.00140 0.00080 0.18467 -0.00594 -0.00561 -0.00594 ...
-0.00779 0.00281 0.00154 -0.00154 -0.00560 -0.00080 0.00080 0.00140 -0.00594 0.18467 -0.00281 0.00594 ...
0.00000 0.00000 -0.04415 -0.08830 -0.04415 0.00800 0.01600 0.00800 -0.00561 -0.00281 0.34217 -0.00281 ...
-0.00779 0.00281 -0.00560 -0.00154 0.00154 0.00140 0.00080 -0.00080 -0.00594 0.00594 -0.00281 0.18467 ...
... only 12 components have been written...
Atom # 4 - Spin component 2
1.25381 -0.12309 -0.00990 0.00990 -0.00990 0.00397 -0.00397 0.00397 0.00779 -0.00779 0.00000 -0.00779 ...
-0.12309 0.03047 0.02510 -0.02510 0.02510 -0.00604 0.00604 -0.00604 -0.00281 0.00281 0.00000 0.00281 ...
-0.00990 0.02510 2.22737 -0.00931 0.00931 -0.75824 0.00383 -0.00383 0.00154 -0.00154 0.04415 0.00560 ...
0.00990 -0.02510 -0.00931 2.22737 -0.00931 0.00383 -0.75824 0.00383 0.00560 0.00154 0.08830 0.00154 ...
-0.00990 0.02510 0.00931 -0.00931 2.22737 -0.00383 0.00383 -0.75824 0.00154 0.00560 0.04415 -0.00154 ...
0.00397 -0.00604 -0.75824 0.00383 -0.00383 0.26537 -0.00149 0.00149 -0.00080 0.00080 -0.00800 -0.00140 ...
-0.00397 0.00604 0.00383 -0.75824 0.00383 -0.00149 0.26537 -0.00149 -0.00140 -0.00080 -0.01600 -0.00080 ...
0.00397 -0.00604 -0.00383 0.00383 -0.75824 0.00149 -0.00149 0.26537 -0.00080 -0.00140 -0.00800 0.00080 ...
0.00779 -0.00281 0.00154 0.00560 0.00154 -0.00080 -0.00140 -0.00080 0.18467 -0.00594 -0.00561 -0.00594 ...
-0.00779 0.00281 -0.00154 0.00154 0.00560 0.00080 -0.00080 -0.00140 -0.00594 0.18467 -0.00281 0.00594 ...
0.00000 0.00000 0.04415 0.08830 0.04415 -0.00800 -0.01600 -0.00800 -0.00561 -0.00281 0.34217 -0.00281 ...
-0.00779 0.00281 0.00560 0.00154 -0.00154 -0.00140 -0.00080 0.00080 -0.00594 0.00594 -0.00281 0.18467 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
0.95285 0.00023 0.00011 0.00023 0.00000
0.00023 0.95285 0.00005 -0.00023 -0.00009
0.00011 0.00005 0.96973 0.00005 0.00000
0.00023 -0.00023 0.00005 0.95285 0.00009
0.00000 -0.00009 0.00000 0.00009 0.96973
Atom # 1 - L=2 ONLY - Spin component 2
0.94995 0.00022 -0.00124 0.00022 0.00000
0.00022 0.94995 -0.00062 -0.00022 0.00108
-0.00124 -0.00062 0.25463 -0.00062 0.00000
0.00022 -0.00022 -0.00062 0.94995 -0.00108
0.00000 0.00108 0.00000 -0.00108 0.25463
Atom # 2 - L=2 ONLY - Spin component 1
0.94995 0.00022 -0.00124 0.00022 0.00000
0.00022 0.94995 -0.00062 -0.00022 0.00108
-0.00124 -0.00062 0.25463 -0.00062 0.00000
0.00022 -0.00022 -0.00062 0.94995 -0.00108
0.00000 0.00108 0.00000 -0.00108 0.25463
Atom # 2 - L=2 ONLY - Spin component 2
0.95285 0.00023 0.00011 0.00023 0.00000
0.00023 0.95285 0.00005 -0.00023 -0.00009
0.00011 0.00005 0.96973 0.00005 0.00000
0.00023 -0.00023 0.00005 0.95285 0.00009
0.00000 -0.00009 0.00000 0.00009 0.96973
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
Atom 1. Occ. for lpawu and for spin 1 = 4.60952
Atom 1. Occ. for lpawu and for spin 2 = 3.22715
=> On atom 1, local Mag. for lpawu is -1.382368
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.91542 0.00022 0.00010 0.00022 0.00000
0.00022 0.91542 0.00005 -0.00022 -0.00009
0.00010 0.00005 0.93163 0.00005 0.00000
0.00022 -0.00022 0.00005 0.91542 0.00009
0.00000 -0.00009 0.00000 0.00009 0.93163
Occupation matrix for spin 2
0.91263 0.00022 -0.00120 0.00022 0.00000
0.00022 0.91263 -0.00060 -0.00022 0.00103
-0.00120 -0.00060 0.24463 -0.00060 0.00000
0.00022 -0.00022 -0.00060 0.91263 -0.00103
0.00000 0.00103 0.00000 -0.00103 0.24463
====== For Atom 2, occupations for correlated orbitals. lpawu = 2
Atom 2. Occ. for lpawu and for spin 1 = 3.22715
Atom 2. Occ. for lpawu and for spin 2 = 4.60952
=> On atom 2, local Mag. for lpawu is 1.382368
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.91263 0.00022 -0.00120 0.00022 0.00000
0.00022 0.91263 -0.00060 -0.00022 0.00103
-0.00120 -0.00060 0.24463 -0.00060 0.00000
0.00022 -0.00022 -0.00060 0.91263 -0.00103
0.00000 0.00103 0.00000 -0.00103 0.24463
Occupation matrix for spin 2
0.91542 0.00022 0.00010 0.00022 0.00000
0.00022 0.91542 0.00005 -0.00022 -0.00009
0.00010 0.00005 0.93163 0.00005 0.00000
0.00022 -0.00022 0.00005 0.91542 0.00009
0.00000 -0.00009 0.00000 0.00009 0.93163
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.793E-14; max= 71.951E-13
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 -0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.250000000000
0.500000000000 0.500000000000 0.750000000000
rms dE/dt= 3.0363E-31; 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
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.09554174601640 2.09554174601640 -0.00000000000000
3 2.09554174601640 2.09554174601640 2.09554174601640
4 4.19108349203280 4.19108349203280 2.09554174601640
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 0.00000000000000
4 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 2.8753097E-32 4.9801825E-32 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
3 -0.00000000000000 -0.00000000000000 0.00000000000000
4 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 1.4785436E-30 2.5609126E-30 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.920000000000 7.920000000000 7.920000000000 bohr
= 4.191083492033 4.191083492033 4.191083492033 angstroms
Fermi (or HOMO) energy (hartree) = 0.19062 Average Vxc (hartree)= -0.52209
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 28, wtk= 0.07407, kpt= 0.1667 0.1667 0.1667 (reduced coord)
-3.63875 -3.58316 -2.23349 -2.23005 -2.22472 -2.17954 -2.17658 -2.17014
-0.51278 -0.47063 -0.10039 -0.08816 -0.07558 -0.03653 -0.03163 -0.02882
-0.00700 0.00969 0.06751 0.09124 0.09264 0.10696 0.13893 0.14104
0.24229 0.27237 0.35761 0.55661
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 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
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 : 4.50670790135420E+01
hartree : 5.40649365713602E+01
xc : -3.19440551809006E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
local_psp : -1.48695786162664E+02
spherical_terms : -7.22832922878492E+01
internal : -3.70466222189768E+02
'-kT*entropy' : -6.25317789393435E-06
total_energy : -3.70466228442946E+02
total_energy_eV : -1.00808987493274E+04
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.23622257697329E+01
Ewald energy : -2.38122809319194E+02
psp_core : 2.14477051759375E+01
xc_dc : -4.40739983756050E+01
spherical_terms : -6.73549980680196E+01
internal : -3.70466326356614E+02
'-kT*entropy' : -6.25317789393435E-06
total_energy_dc : -3.70466332609792E+02
total_energy_dc_eV : -1.00809015838515E+04
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.69588358E-02 sigma(3 2)= -8.82250104E-05
sigma(2 2)= 2.69588358E-02 sigma(3 1)= -8.82250104E-05
sigma(3 3)= 2.69588358E-02 sigma(2 1)= 8.82250104E-05
-Cartesian components of stress tensor (GPa) [Pressure= -7.9316E+02 GPa]
- sigma(1 1)= 7.93156198E+02 sigma(3 2)= -2.59566898E+00
- sigma(2 2)= 7.93156198E+02 sigma(3 1)= -2.59566898E+00
- sigma(3 3)= 7.93156198E+02 sigma(2 1)= 2.59566898E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.9200000000E+00 7.9200000000E+00 7.9200000000E+00 Bohr
amu 5.86900000E+01 1.59994000E+01
bandpp 14
chksymbreak 0
diemix 5.00000000E-01
dmatpawu 1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 1.00000
1.00000 0.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
ecut 8.00000000E+00 Hartree
etotal -3.7046633261E+02
fcart -1.6600608275E-32 -1.6600608275E-32 1.6600608275E-32
4.9801824825E-32 4.9801824825E-32 -4.9801824825E-32
-1.6600608275E-32 -1.6600608275E-32 1.6600608275E-32
-1.6600608275E-32 -1.6600608275E-32 1.6600608275E-32
- fftalg 512
- gpu_option 2
-invovl_blksliced 0
istwfk 0 0 0 0 0 0 0 0 0 1
ixc 7
jpawu 3.50000000E-02 0.00000000E+00 Hartree
kpt 1.66666667E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 1.66666667E-01 1.66666667E-01
-1.66666667E-01 1.66666667E-01 1.66666667E-01
5.00000000E-01 5.00000000E-01 1.66666667E-01
-1.66666667E-01 5.00000000E-01 1.66666667E-01
-1.66666667E-01 -1.66666667E-01 1.66666667E-01
1.66666667E-01 1.66666667E-01 5.00000000E-01
5.00000000E-01 1.66666667E-01 5.00000000E-01
-1.66666667E-01 1.66666667E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt 3 0 0 0 3 0 0 0 3
kptrlen 1.68008571E+01
lpawu 2 -1
P mkmem 5
natom 4
nband 28
ngfft 16 16 32
ngfftdg 16 16 32
nkpt 10
nblock_lobpcg 2
nspden 2
nstep 15
nsym 24
ntypat 2
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
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 1.999999 1.999997
0.000001 0.000000 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 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.999999
0.000000 0.000000 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 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.999998
0.000001 0.000000 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 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 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 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.999997
0.000000 0.000000 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 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.999998
0.001096 0.000000 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 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.999076
0.000000 0.000000 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 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 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 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.999987
0.000006 0.000000 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 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.999697
0.000000 0.000000 0.000000 0.000000
occopt 7
pawecutdg 1.00000000E+01 Hartree
prtden 0
prteig 0
prtwf 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 166
spinat 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten 2.6958835758E-02 2.6958835758E-02 2.6958835758E-02
-8.8225010389E-05 -8.8225010389E-05 8.8225010389E-05
symafm 1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1 1 -1 1 -1 1 -1
1 -1 1 -1
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
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 -1 0 0 -2 1 0 -1 0 1 -1 0 0 -2 1
0 1 0 -1 1 0 0 2 -1 0 1 0 -1 1 0 0 2 -1
1 -1 0 0 -1 0 0 -2 1 1 -1 0 0 -1 0 0 -2 1
-1 1 0 0 1 0 0 2 -1 -1 1 0 0 1 0 0 2 -1
-1 1 0 -1 0 0 -2 0 1 -1 1 0 -1 0 0 -2 0 1
1 -1 0 1 0 0 2 0 -1 1 -1 0 1 0 0 2 0 -1
-1 0 0 -1 1 0 -2 0 1 -1 0 0 -1 1 0 -2 0 1
1 0 0 1 -1 0 2 0 -1 1 0 0 1 -1 0 2 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.5000000
tolvrs 1.00000000E-07
tsmear 1.50000000E-02 Hartree
typat 1 1 2 2
upawu 3.00000000E-01 0.00000000E+00 Hartree
usedmatpu 3
usepawu 1
- useylm 1
- wfoptalg 114
wtk 0.07407 0.14815 0.14815 0.07407 0.14815 0.07407
0.07407 0.14815 0.07407 0.03704
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0955417460E+00 2.0955417460E+00 -2.0880793867E-33
2.0955417460E+00 2.0955417460E+00 2.0955417460E+00
4.1910834920E+00 4.1910834920E+00 2.0955417460E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.9600000000E+00 3.9600000000E+00 -3.9458981845E-33
3.9600000000E+00 3.9600000000E+00 3.9600000000E+00
7.9200000000E+00 7.9200000000E+00 3.9600000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.7710718120E-17 -2.7710718120E-17 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 2.5000000000E-01
5.0000000000E-01 5.0000000000E-01 7.5000000000E-01
znucl 28.00000 8.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [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= 6.8 wall= 6.8
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 13.6 wall= 13.6
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