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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 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t19/t19.abi
- output file -> t19.abo
- root for input files -> t19i
- root for output files -> t19o
Symmetries : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 32
lnmax = 8 mgfft = 18 mpssoang = 4 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 6
mpw = 268 nfft = 5832 nkpt = 6
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 19.865 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.983 Mbytes ; DEN or POT disk file : 0.414 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 7.4000000000E+00 7.4000000000E+00 7.4000000000E+00 Bohr
amu 1.57250000E+02
dmatpawu 1.00000 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
0.00000 1.00000 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 0.00000 1.00000 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 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
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000
dmatudiag 1
dosdeltae 5.00000000E-03 Hartree
ecut 1.40000000E+01 Hartree
- fftalg 512
getwfk -1
iatsph 1
istwfk 0 0 0 0 0 3
ixc 7
jpawu 3.68000000E-02 Hartree
kpt -1.66666667E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 1.66666667E-01
-1.66666667E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 3 -3 3 -3 3 3 -3 -3 3
kptrlen 2.22000000E+01
lpawu 3
P mkmem 6
natom 1
natsph 1
nband 20
ngfft 18 18 18
ngfftdg 30 30 30
nkpt 6
nline 5
nnsclo 5
nspden 2
nsppol 2
nstep 80
nsym 48
ntypat 1
occ 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 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 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 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 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 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 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 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 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 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 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 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occopt 7
pawecutdg 4.00000000E+01 Hartree
pawprtdos 2
pawprtvol 2
prtdos 3
prtvol 3
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
spinat 0.0000000000E+00 0.0000000000E+00 8.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolvrs 1.00000000E-10
tsmear 1.50000000E-02 Hartree
typat 1
upawu 2.20000000E-01 Hartree
usedmatpu 5
usepawu 1
useylm 1
wtk 0.22222 0.22222 0.22222 0.22222 0.07407 0.03704
znucl 64.00000
================================================================================
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: 1, nkpt: 6, mband: 20, nsppol: 2, nspinor: 1, nspden: 2, mpw: 268, }
cutoff_energies: {ecut: 14.0, pawecutdg: 40.0, }
electrons: {nelect: 1.80000000E+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 3.7000000 3.7000000 G(1)= -0.1351351 0.1351351 0.1351351
R(2)= 3.7000000 0.0000000 3.7000000 G(2)= 0.1351351 -0.1351351 0.1351351
R(3)= 3.7000000 3.7000000 0.0000000 G(3)= 0.1351351 0.1351351 -0.1351351
Unit cell volume ucvol= 1.0130600E+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= 18 18 18
ecut(hartree)= 14.000 => boxcut(ratio)= 2.04863
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 40.000 => boxcut(ratio)= 2.01600
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/64gd.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/64gd.paw
- Paw atomic data for element Gd - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5
- 64.00000 18.00000 20061212 znucl, zion, pspdat
7 7 3 0 508 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 8 (lmn_size= 32), orbitals= 0 0 1 1 2 2 3 3
Spheres core radius: rc_sph= 2.53945782
3 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 508 , AA= 0.28076E-03 BB= 0.17969E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 526 , AA= 0.28076E-03 BB= 0.17969E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 584 , AA= 0.28076E-03 BB= 0.17969E-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 1
Radial grid used for (t)core density is grid 2
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
1.01347208E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 20 bands with npw= 253 for ikpt= 1 by node 0
P newkpt: treating 20 bands with npw= 254 for ikpt= 2 by node 0
P newkpt: treating 20 bands with npw= 251 for ikpt= 3 by node 0
P newkpt: treating 20 bands with npw= 250 for ikpt= 4 by node 0
P newkpt: treating 20 bands with npw= 268 for ikpt= 5 by node 0
P newkpt: treating 20 bands with npw= 133 for ikpt= 6 by node 0
P newkpt: treating 20 bands with npw= 253 for ikpt= 1 by node 0
P newkpt: treating 20 bands with npw= 254 for ikpt= 2 by node 0
P newkpt: treating 20 bands with npw= 251 for ikpt= 3 by node 0
P newkpt: treating 20 bands with npw= 250 for ikpt= 4 by node 0
P newkpt: treating 20 bands with npw= 268 for ikpt= 5 by node 0
P newkpt: treating 20 bands with npw= 133 for ikpt= 6 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 253.704 253.655
******************************************
DFT+U Method used: FLL
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 80, nline: 5, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
ETOT 1 -140.37595107367 -1.40E+02 3.69E+00 1.66E+02 1.259
ETOT 2 -123.30106289870 1.71E+01 9.93E-05 1.60E+03 1.326
ETOT 3 -114.47708776236 8.82E+00 2.98E-06 6.79E+02 4.000
ETOT 4 -115.82463479960 -1.35E+00 2.71E-08 6.16E+02 4.000
ETOT 5 -116.21027516836 -3.86E-01 1.56E-11 7.02E+02 4.000
ETOT 6 -117.87652948575 -1.67E+00 9.24E-03 1.73E+03 0.946
ETOT 7 -113.00708148070 4.87E+00 2.38E-06 1.27E+02 5.886
ETOT 8 -112.85629224173 1.51E-01 3.17E-06 5.81E+01 6.212
ETOT 9 -112.72133360815 1.35E-01 6.58E-07 1.86E+01 6.596
ETOT 10 -112.68298681616 3.83E-02 5.61E-08 1.29E+01 6.561
ETOT 11 -112.92381103842 -2.41E-01 4.07E-06 3.78E+01 5.834
ETOT 12 -112.88249132755 4.13E-02 1.11E-06 2.38E+01 6.223
ETOT 13 -112.78549109205 9.70E-02 1.19E-04 9.72E+00 6.454
ETOT 14 -112.73822814302 4.73E-02 1.61E-06 1.98E+01 6.316
ETOT 15 -112.73303236047 5.20E-03 1.08E-07 1.85E+01 6.346
ETOT 16 -112.71016602276 2.29E-02 7.88E-09 5.72E+00 6.487
ETOT 17 -112.72822169119 -1.81E-02 1.69E-08 8.32E-01 6.948
ETOT 18 -112.74758114644 -1.94E-02 5.21E-09 1.81E+00 7.176
ETOT 19 -112.73578260145 1.18E-02 4.97E-08 3.58E-01 7.152
ETOT 20 -112.74044510558 -4.66E-03 3.42E-09 6.30E-02 7.260
ETOT 21 -112.74186731628 -1.42E-03 1.57E-09 9.66E-02 7.275
ETOT 22 -112.74192387209 -5.66E-05 4.71E-10 9.08E-02 7.273
ETOT 23 -112.74149437039 4.30E-04 1.60E-09 1.02E-01 7.278
ETOT 24 -112.74124584280 2.49E-04 7.39E-12 7.07E-02 7.197
ETOT 25 -112.74151089872 -2.65E-04 8.08E-11 3.69E-04 7.224
ETOT 26 -112.74151438965 -3.49E-06 1.24E-10 3.90E-04 7.214
ETOT 27 -112.74152311498 -8.73E-06 2.08E-11 3.55E-06 7.228
ETOT 28 -112.74152318272 -6.77E-08 8.83E-14 1.88E-06 7.228
ETOT 29 -112.74152318257 1.40E-10 6.32E-14 9.50E-08 7.228
ETOT 30 -112.74152318316 -5.88E-10 1.10E-14 3.41E-09 7.228
ETOT 31 -112.74152318324 -8.00E-11 2.32E-15 2.17E-10 7.228
ETOT 32 -112.74152318326 -2.11E-11 2.11E-16 3.34E-12 7.228
At SCF step 32 nres2 = 3.34E-12 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.30970352E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.30970352E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.30970352E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.7000000, 3.7000000, ]
- [ 3.7000000, 0.0000000, 3.7000000, ]
- [ 3.7000000, 3.7000000, 0.0000000, ]
lattice_lengths: [ 5.23259, 5.23259, 5.23259, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0130600E+02
convergence: {deltae: -2.106E-11, res2: 3.338E-12, residm: 2.109E-16, diffor: null, }
etotal : -1.12741523E+02
entropy : 0.00000000E+00
fermie : 5.98943619E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.30970352E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.30970352E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.30970352E-03, ]
pressure_GPa: 9.7375E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Gd]
cartesian_forces: # hartree/bohr
- [ -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 2.53946 11.854888 4.737897 16.592786 7.116991
---------------------------------------------------------------------
Sum: 11.854888 4.737897 16.592786 7.116991
Total magnetization (from the atomic spheres): 7.116991
Total magnetization (exact up - dn): 7.227569
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 6.905616347765454
Compensation charge over fine fft grid = 6.905622006582770
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
1.10927 -0.31129 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.31129 0.11078 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.21417 0.00000 0.00000 -0.19917 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.21417 0.00000 0.00000 -0.19917 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.21417 0.00000 0.00000 -0.19917 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.19917 0.00000 0.00000 0.54466 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.19917 0.00000 0.00000 0.54466 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.19917 0.00000 0.00000 0.54466 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09758 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09758 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09773 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.09758 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.95015 -0.28313 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.28313 0.09920 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.15476 0.00000 0.00000 -0.21581 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15476 0.00000 0.00000 -0.21581 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15476 0.00000 0.00000 -0.21581 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.21581 0.00000 0.00000 0.54593 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.21581 0.00000 0.00000 0.54593 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.21581 0.00000 0.00000 0.54593 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07068 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07068 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07075 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.07068 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.97286 -0.06712 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.06712 0.85034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.98728 0.00000 0.00000 -0.00629 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.98728 0.00000 0.00000 -0.00629 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.98728 0.00000 0.00000 -0.00629 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00629 0.00000 0.00000 0.01211 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00629 0.00000 0.00000 0.01211 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00629 0.00000 0.00000 0.01211 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.42023 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.42023 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.37264 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.42023 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
1.05317 0.16341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.16341 0.64034 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.99722 0.00000 0.00000 0.04500 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.99722 0.00000 0.00000 0.04500 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.99722 0.00000 0.00000 0.04500 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.04500 0.00000 0.00000 0.00885 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.04500 0.00000 0.00000 0.00885 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.04500 0.00000 0.00000 0.00885 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.35344 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.35344 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.34069 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.35344 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=3 ONLY - Spin component 1
0.99523 0.00000 0.00059 0.00000 0.00000 0.00000 0.00000 0.00070 0.00000 -0.00181 0.00000 0.00000 0.00000 0.00000
0.00000 0.99543 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000
0.00059 0.00000 0.99493 0.00000 0.00000 0.00000 0.00000 -0.00181 0.00000 0.00164 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.99568 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00070 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.99493 0.00000 -0.00059 0.00000 0.00000 0.00000 0.00000 0.00164 0.00000 0.00181
0.00000 0.00000 0.00000 0.00000 0.00000 0.99448 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00304 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00059 0.00000 0.99523 0.00000 0.00000 0.00000 0.00000 0.00181 0.00000 0.00070
0.00070 0.00000 -0.00181 0.00000 0.00000 0.00000 0.00000 0.00407 0.00000 0.00104 0.00000 0.00000 0.00000 0.00000
0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00648 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00181 0.00000 0.00164 0.00000 0.00000 0.00000 0.00000 0.00104 0.00000 0.00353 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00070 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00487 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00164 0.00000 0.00181 0.00000 0.00000 0.00000 0.00000 0.00353 0.00000 -0.00104
0.00000 0.00000 0.00000 0.00000 0.00000 0.00304 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00272 0.00000
0.00000 0.00000 0.00000 0.00000 0.00181 0.00000 0.00070 0.00000 0.00000 0.00000 0.00000 -0.00104 0.00000 0.00407
Atom # 1 - L=3 ONLY - Spin component 2
0.01381 0.00000 0.00766 0.00000 0.00000 0.00000 0.00000 0.00598 0.00000 0.00293 0.00000 0.00000 0.00000 0.00000
0.00000 0.02638 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01141 0.00000 0.00000 0.00000 0.00000 0.00000
0.00766 0.00000 0.00986 0.00000 0.00000 0.00000 0.00000 0.00293 0.00000 0.00447 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.01974 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00826 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00986 0.00000 -0.00766 0.00000 0.00000 0.00000 0.00000 0.00447 0.00000 -0.00293
0.00000 0.00000 0.00000 0.00000 0.00000 0.00393 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00220 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00766 0.00000 0.01381 0.00000 0.00000 0.00000 0.00000 -0.00293 0.00000 0.00598
0.00598 0.00000 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 0.00000 0.00096 0.00000 0.00000 0.00000 0.00000
0.00000 0.01141 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00515 0.00000 0.00000 0.00000 0.00000 0.00000
0.00293 0.00000 0.00447 0.00000 0.00000 0.00000 0.00000 0.00096 0.00000 0.00243 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00826 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00367 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00447 0.00000 -0.00293 0.00000 0.00000 0.00000 0.00000 0.00243 0.00000 -0.00096
0.00000 0.00000 0.00000 0.00000 0.00000 0.00220 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00169 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00293 0.00000 0.00598 0.00000 0.00000 0.00000 0.00000 -0.00096 0.00000 0.00293
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 3
Atom 1. Occ. for lpawu and for spin 1 = 6.91666
Atom 1. Occ. for lpawu and for spin 2 = 0.11092
=> On atom 1, local Mag. for lpawu is -6.805742
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.98812 0.00000 0.00170 0.00000 0.00000 0.00000 0.00000
0.00000 0.99056 0.00000 0.00000 0.00000 0.00000 0.00000
0.00170 0.00000 0.98724 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.98944 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.98724 0.00000 -0.00170
0.00000 0.00000 0.00000 0.00000 0.00000 0.98593 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00170 0.00000 0.98812
Occupation matrix for spin 2
0.01566 0.00000 0.00813 0.00000 0.00000 0.00000 0.00000
0.00000 0.02952 0.00000 0.00000 0.00000 0.00000 0.00000
0.00813 0.00000 0.01147 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.02196 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.01147 0.00000 -0.00813
0.00000 0.00000 0.00000 0.00000 0.00000 0.00517 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00813 0.00000 0.01566
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 91.926E-20; max= 21.087E-17
-0.1667 -0.3333 0.0000 1 3.04564E-20 kpt; spin; max resid(k); each band:
9.49E-27 2.40E-26 5.28E-27 2.03E-27 2.31E-27 3.06E-27 4.85E-28 1.13E-27
6.13E-29 9.37E-28 9.17E-30 2.94E-28 1.28E-26 4.59E-28 5.59E-28 4.71E-27
1.08E-27 3.45E-25 3.05E-20 4.02E-23
-0.1667 0.3333 0.0000 1 6.55596E-18 kpt; spin; max resid(k); each band:
5.46E-28 1.97E-26 2.81E-27 1.04E-28 6.53E-29 2.98E-28 2.49E-28 3.69E-28
4.38E-28 7.92E-30 8.19E-28 3.68E-27 1.15E-26 5.65E-28 1.94E-28 2.78E-28
5.41E-25 1.57E-24 1.72E-24 6.56E-18
-0.3333 0.5000 0.0000 1 1.92842E-23 kpt; spin; max resid(k); each band:
1.09E-27 2.07E-27 5.67E-27 7.68E-28 6.77E-30 1.29E-28 6.75E-29 6.21E-30
2.01E-28 4.89E-29 2.35E-27 5.23E-30 3.46E-29 1.16E-27 1.27E-28 6.69E-29
1.64E-24 3.28E-25 6.71E-27 1.93E-23
-0.1667 0.5000 0.1667 1 4.26104E-23 kpt; spin; max resid(k); each band:
3.38E-29 2.43E-27 5.66E-27 1.12E-26 1.28E-27 1.29E-28 1.06E-28 3.17E-30
3.52E-28 2.63E-28 5.00E-28 2.24E-29 1.11E-27 4.85E-28 1.54E-28 4.31E-28
2.39E-26 3.97E-25 4.26E-23 1.62E-24
-0.1667 0.0000 0.0000 1 1.86688E-20 kpt; spin; max resid(k); each band:
1.32E-27 1.48E-26 5.78E-28 1.64E-29 8.54E-30 2.21E-29 2.15E-28 1.20E-28
9.51E-29 1.49E-29 2.68E-29 5.31E-28 1.81E-28 2.08E-28 1.81E-27 4.85E-27
5.12E-29 3.29E-28 3.12E-24 1.87E-20
0.5000 0.0000 0.0000 1 4.44007E-21 kpt; spin; max resid(k); each band:
8.75E-28 3.12E-29 1.25E-27 2.54E-27 4.51E-29 5.45E-29 3.93E-27 3.72E-28
1.38E-27 4.13E-29 6.54E-30 3.89E-30 1.42E-30 1.71E-29 1.46E-28 4.44E-29
3.84E-30 1.13E-29 5.50E-28 4.44E-21
-0.1667 -0.3333 0.0000 2 2.85325E-18 kpt; spin; max resid(k); each band:
8.99E-25 8.95E-24 1.40E-25 3.37E-27 2.90E-26 4.54E-25 1.33E-25 5.31E-28
1.11E-26 8.62E-27 3.86E-26 5.42E-27 1.90E-25 1.81E-25 3.76E-28 2.59E-26
6.50E-29 8.22E-25 2.85E-18 2.79E-19
-0.1667 0.3333 0.0000 2 2.10869E-16 kpt; spin; max resid(k); each band:
4.92E-24 4.50E-26 1.07E-25 6.70E-26 9.77E-27 1.81E-25 3.11E-28 1.42E-25
2.09E-27 1.57E-25 5.46E-27 1.77E-26 8.13E-29 4.42E-28 1.54E-26 1.96E-28
2.25E-23 2.09E-26 4.68E-22 2.11E-16
-0.3333 0.5000 0.0000 2 6.97843E-21 kpt; spin; max resid(k); each band:
2.12E-25 1.22E-25 1.86E-26 3.76E-27 9.05E-27 3.09E-27 2.01E-27 8.41E-27
3.07E-28 7.08E-28 5.51E-28 1.43E-28 4.22E-28 2.03E-29 1.10E-28 9.11E-27
1.93E-24 1.29E-24 3.21E-24 6.98E-21
-0.1667 0.5000 0.1667 2 3.13652E-21 kpt; spin; max resid(k); each band:
1.09E-25 4.87E-26 5.66E-26 6.36E-27 5.95E-27 3.76E-27 8.21E-27 8.57E-26
5.21E-28 2.75E-26 1.35E-27 6.93E-27 1.40E-29 7.28E-27 2.46E-27 1.90E-28
2.17E-23 3.00E-25 2.00E-23 3.14E-21
-0.1667 0.0000 0.0000 2 6.13736E-22 kpt; spin; max resid(k); each band:
3.29E-28 2.93E-26 4.57E-28 4.89E-28 2.86E-27 1.67E-26 5.67E-28 1.60E-27
7.54E-28 6.12E-28 4.62E-28 7.59E-27 9.48E-30 1.38E-26 2.44E-26 8.20E-28
7.24E-28 4.82E-27 8.73E-26 6.14E-22
0.5000 0.0000 0.0000 2 7.01646E-22 kpt; spin; max resid(k); each band:
2.40E-26 1.11E-29 2.20E-26 1.62E-26 3.20E-30 2.94E-26 5.85E-30 2.28E-29
5.06E-27 2.22E-27 2.97E-29 3.55E-27 4.86E-25 9.02E-30 1.37E-29 5.76E-30
9.55E-30 6.61E-29 1.11E-26 7.02E-22
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.400000000000 7.400000000000 7.400000000000 bohr
= 3.915911343566 3.915911343566 3.915911343566 angstroms
prteigrs : about to open file t19o_EIG
Fermi (or HOMO) energy (hartree) = 0.59894 Average Vxc (hartree)= -0.54445
Magnetization (Bohr magneton)= 7.22756334E+00
Total spin up = 1.26137817E+01 Total spin down = 5.38621833E+00
Eigenvalues (hartree) for nkpt= 6 k points, SPIN UP:
kpt# 1, nband= 20, wtk= 0.22222, kpt= -0.1667 -0.3333 0.0000 (reduced coord)
-1.05337 -0.27008 -0.17194 -0.16935 0.34732 0.35539 0.36323 0.36457
0.36861 0.36974 0.37612 0.52130 0.59646 0.67153 0.74233 0.89353
0.95468 1.16636 1.38000 1.46265
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 0.59267 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 20, wtk= 0.22222, kpt= -0.1667 0.3333 0.0000 (reduced coord)
-1.04070 -0.31306 -0.20646 -0.15835 0.34619 0.35737 0.36097 0.36321
0.37208 0.37309 0.37846 0.53263 0.60302 0.68997 0.74234 0.87882
1.10127 1.17226 1.28423 1.48462
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.35045 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 20, wtk= 0.22222, kpt= -0.3333 0.5000 0.0000 (reduced coord)
-1.02863 -0.31259 -0.22986 -0.19761 0.35572 0.35804 0.35922 0.36841
0.37047 0.37286 0.37287 0.44408 0.50412 0.82229 0.87307 1.04645
1.12409 1.24305 1.35143 1.39981
occupation numbers for kpt# 3
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
kpt# 4, nband= 20, wtk= 0.22222, kpt= -0.1667 0.5000 0.1667 (reduced coord)
-1.02819 -0.30458 -0.25211 -0.19522 0.35225 0.35551 0.36124 0.36549
0.37072 0.37224 0.37547 0.53197 0.58933 0.68746 0.78059 0.97439
1.19260 1.22094 1.33559 1.49573
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.81763 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 20, wtk= 0.07407, kpt= -0.1667 0.0000 0.0000 (reduced coord)
-1.07593 -0.19533 -0.13756 -0.13756 0.34123 0.35491 0.35983 0.35983
0.37464 0.37464 0.38214 0.50208 0.63957 0.67611 0.67611 0.82323
0.82323 1.10303 1.18745 1.36756
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.00006 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 20, wtk= 0.03704, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-1.04010 -0.34672 -0.15771 -0.15771 0.34216 0.35839 0.35839 0.37135
0.37631 0.37631 0.38274 0.45168 0.62732 0.62732 0.86202 1.01752
1.01752 1.06479 1.35289 1.36767
occupation numbers for kpt# 6
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.00374 0.00374 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Eigenvalues (hartree) for nkpt= 6 k points, SPIN DOWN:
kpt# 1, nband= 20, wtk= 0.22222, kpt= -0.1667 -0.3333 0.0000 (reduced coord)
-0.94641 -0.19390 -0.08592 -0.08224 0.54057 0.60187 0.66676 0.70930
0.71742 0.72015 0.72546 0.73714 0.75275 0.78160 0.82255 0.96560
1.02345 1.26522 1.48118 1.56554
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.39128 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 20, wtk= 0.22222, kpt= -0.1667 0.3333 0.0000 (reduced coord)
-0.93177 -0.24158 -0.12446 -0.06967 0.56071 0.60553 0.69074 0.70324
0.70892 0.72725 0.72954 0.74428 0.74487 0.78730 0.81397 0.95620
1.17256 1.26873 1.39466 1.58186
occupation numbers for kpt# 2
1.00000 1.00000 1.00000 1.00000 0.99984 0.26733 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 3, nband= 20, wtk= 0.22222, kpt= -0.3333 0.5000 0.0000 (reduced coord)
-0.91789 -0.24021 -0.15028 -0.11283 0.46232 0.53278 0.71137 0.71551
0.72237 0.72701 0.73463 0.73621 0.73899 0.89881 0.94579 1.11155
1.20703 1.32045 1.45864 1.48662
occupation numbers for kpt# 3
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 0.00000 0.00000
kpt# 4, nband= 20, wtk= 0.22222, kpt= -0.1667 0.5000 0.1667 (reduced coord)
-0.91727 -0.23267 -0.17481 -0.11180 0.54618 0.61389 0.68847 0.69723
0.72296 0.72344 0.73954 0.74152 0.75127 0.77666 0.85863 1.05202
1.27387 1.30408 1.43532 1.57934
occupation numbers for kpt# 4
1.00000 1.00000 1.00000 1.00000 1.00000 0.07941 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 20, wtk= 0.07407, kpt= -0.1667 0.0000 0.0000 (reduced coord)
-0.97196 -0.11210 -0.04698 -0.04698 0.54326 0.63493 0.69326 0.69396
0.69396 0.70647 0.70647 0.74300 0.75470 0.76681 0.76681 0.89143
0.89143 1.21832 1.29682 1.48319
occupation numbers for kpt# 5
1.00000 1.00000 1.00000 1.00000 1.00000 0.00035 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 20, wtk= 0.03704, kpt= 0.5000 0.0000 0.0000 (reduced coord)
-0.93100 -0.27820 -0.06846 -0.06846 0.49161 0.66316 0.66808 0.66808
0.71324 0.71324 0.72744 0.74241 0.74241 0.75566 0.94063 1.07811
1.07811 1.18814 1.40464 1.51107
occupation numbers for kpt# 6
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 0.00000 0.00000 0.00000
Total charge density [el/Bohr^3]
) Maximum= 1.0268E+00 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 1.0203E+00 at reduced coord. 0.0000 0.0333 0.9667
) Minimum= 3.3782E-02 at reduced coord. 0.5000 0.5000 0.5000
)Next minimum= 3.3847E-02 at reduced coord. 0.5000 0.5000 0.4667
Integrated= 1.8000E+01
Spin up density [el/Bohr^3]
) Maximum= 8.3442E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 8.2610E-01 at reduced coord. 0.0000 0.0333 0.9667
) Minimum= 1.7404E-02 at reduced coord. 0.5000 0.5000 0.5000
)Next minimum= 1.7448E-02 at reduced coord. 0.5000 0.5000 0.4667
Integrated= 1.2614E+01
Spin down density [el/Bohr^3]
) Maximum= 2.0453E-01 at reduced coord. 0.1333 0.9000 0.9667
)Next maximum= 2.0453E-01 at reduced coord. 0.0000 0.9000 0.9667
) Minimum= 1.6379E-02 at reduced coord. 0.5000 0.5000 0.5000
)Next minimum= 1.6399E-02 at reduced coord. 0.5000 0.5000 0.4667
Integrated= 5.3862E+00
Magnetization (spin up - spin down) [el/Bohr^3]
) Maximum= 6.4205E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.3188E-01 at reduced coord. 0.0000 0.0333 0.9667
) Minimum= 1.0253E-03 at reduced coord. 0.5000 0.5000 0.5000
)Next minimum= 1.0487E-03 at reduced coord. 0.5000 0.5000 0.4667
Integrated= 7.2276E+00
Relative magnetization (=zeta, between -1 and 1)
) Maximum= 6.2530E-01 at reduced coord. 0.0000 0.0000 0.0000
)Next maximum= 6.1929E-01 at reduced coord. 0.0000 0.0333 0.9667
) Minimum= 3.0350E-02 at reduced coord. 0.5000 0.5000 0.5000
)Next minimum= 3.0983E-02 at reduced coord. 0.5000 0.5000 0.4667
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.12778041962322E+01
hartree : 1.23883088291996E+01
xc : -1.09069061875151E+01
Ewald energy : -1.00371304865735E+02
psp_core : 1.00040676772558E+01
local_psp : -4.14597287316033E+01
spherical_terms : 6.33068787812136E+00
internal : -1.12737071204044E+02
'-kT*entropy' : -4.45231855711265E-03
total_energy : -1.12741523522601E+02
total_energy_eV : -3.06785287353473E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.06165781647001E+00
Ewald energy : -1.00371304865735E+02
psp_core : 1.00040676772558E+01
xc_dc : -8.97121444719017E+00
spherical_terms : -1.44602770455072E+01
internal : -1.12737070864706E+02
'-kT*entropy' : -4.45231855711265E-03
total_energy_dc : -1.12741523183264E+02
total_energy_dc_eV : -3.06785286430087E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.30970352E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.30970352E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.30970352E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 9.7375E+01 GPa]
- sigma(1 1)= -9.73748230E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -9.73748230E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -9.73748230E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.4000000000E+00 7.4000000000E+00 7.4000000000E+00 Bohr
amu 1.57250000E+02
dmatpawu 1.00000 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
0.00000 1.00000 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 0.00000 1.00000 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 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
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000
dmatudiag 1
dosdeltae 5.00000000E-03 Hartree
ecut 1.40000000E+01 Hartree
etotal -1.1274152318E+02
fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getwfk -1
iatsph 1
istwfk 0 0 0 0 0 3
ixc 7
jpawu 3.68000000E-02 Hartree
kpt -1.66666667E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 1.66666667E-01
-1.66666667E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 3 -3 3 -3 3 3 -3 -3 3
kptrlen 2.22000000E+01
lpawu 3
P mkmem 6
natom 1
natsph 1
nband 20
ngfft 18 18 18
ngfftdg 30 30 30
nkpt 6
nline 5
nnsclo 5
nspden 2
nsppol 2
nstep 80
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
0.592671 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
0.350452 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
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.817627 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
0.000064 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
0.003738 0.003738 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.391284
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 0.999844 0.267333
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
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
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.079407
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 0.000346
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
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 0.000000
0.000000 0.000000
occopt 7
pawecutdg 4.00000000E+01 Hartree
pawprtdos 2
pawprtvol 2
prtdos 3
prtvol 3
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
spinat 0.0000000000E+00 0.0000000000E+00 8.0000000000E+00
strten -3.3097035188E-03 -3.3097035188E-03 -3.3097035188E-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
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolvrs 1.00000000E-10
tsmear 1.50000000E-02 Hartree
typat 1
upawu 2.20000000E-01 Hartree
usedmatpu 5
usepawu 1
useylm 1
wtk 0.22222 0.22222 0.22222 0.22222 0.07407 0.03704
znucl 64.00000
================================================================================
- 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] 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
-
- [2] 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
-
- [3] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 27.2 wall= 27.7
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 27.2 wall= 27.7
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