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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 19h12 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t28-t29/t28.abi
- output file -> t28.abo
- root for input files -> t28i
- root for output files -> t28o
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 32
lnmax = 8 mgfft = 24 mpssoang = 4 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 3 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 10
mpw = 470 nfft = 13824 nkpt = 10
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 50 nfftf = 125000
================================================================================
P This job should need less than 37.868 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.436 Mbytes ; DEN or POT disk file : 0.956 Mbytes.
================================================================================
DATASET 2 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 32
lnmax = 8 mgfft = 24 mpssoang = 4 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 3 xclevel = 1
- mband = 20 mffmem = 1 mkmem = 10
mpw = 470 nfft = 13824 nkpt = 10
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 50 nfftf = 125000
================================================================================
P This job should need less than 37.868 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.436 Mbytes ; DEN or POT disk file : 0.956 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 9.7500000000E+00 9.7500000000E+00 9.7500000000E+00 Bohr
amu 1.40115000E+02
dmatpuopt 1
dmftbandf1 0
dmftbandf2 20
dmftbandi1 0
dmftbandi2 5
dmft_iter1 0
dmft_iter2 1
dmft_nwli1 0
dmft_nwli2 10000
dmft_nwlo1 0
dmft_nwlo2 100
dmft_occnd_imag1 1
dmft_occnd_imag2 0
dmft_rslf1 0
dmft_rslf2 1
ecut 1.20000000E+01 Hartree
- fftalg 112
getwfk -1
ixc 7
jdtset 1 2
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kptopt 4
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 3.90000000E+01
lpawu 3
P mkmem 10
natom 1
nband 20
ndtset 2
ngfft 24 24 24
ngfftdg 50 50 50
nkpt 10
nline1 4
nline2 3
nnsclo1 0
nnsclo2 3
nstep1 30
nstep2 3
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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 3
optforces1 2
optforces2 0
pawecutdg 6.00000000E+01 Hartree
pawprtvol 3
prtvol 4
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
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 1.73918086E-03 Hartree
typat 1
upawu1 0.00000000E+00 Hartree
upawu2 2.20495952E-01 Hartree
usedmft1 0
usedmft2 1
usepawu1 1
usepawu2 10
useylm 1
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
znucl 58.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 10, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 470, }
cutoff_energies: {ecut: 12.0, pawecutdg: 60.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.73918086E-03, }
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 4.8750000 4.8750000 G(1)= -0.1025641 0.1025641 0.1025641
R(2)= 4.8750000 0.0000000 4.8750000 G(2)= 0.1025641 -0.1025641 0.1025641
R(3)= 4.8750000 4.8750000 0.0000000 G(3)= 0.1025641 0.1025641 -0.1025641
Unit cell volume ucvol= 2.3171484E+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= 24 24 24
ecut(hartree)= 12.000 => boxcut(ratio)= 2.23237
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= 14.950407 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 60.000 => boxcut(ratio)= 2.08072
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/58ce.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/58ce.paw
- Paw atomic data for element Ce - Generated by AtomPAW + AtomPAW2Abinit v3.2.1
- 58.00000 12.00000 20090603 znucl, zion, pspdat
7 7 3 0 511 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 8 (lmn_size= 32), orbitals= 0 0 1 1 2 2 3 3
Spheres core radius: rc_sph= 2.51255760
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 511 , AA= 0.30755E-03 BB= 0.17838E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 506 , AA= 0.30755E-03 BB= 0.17838E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 534 , AA= 0.30755E-03 BB= 0.17838E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 583 , AA= 0.30755E-03 BB= 0.17838E-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
Radial grid used for pseudo valence density is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
3.12151005E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 20 bands with npw= 470 for ikpt= 1 by node 0
P newkpt: treating 20 bands with npw= 459 for ikpt= 2 by node 0
P newkpt: treating 20 bands with npw= 456 for ikpt= 3 by node 0
P newkpt: treating 20 bands with npw= 455 for ikpt= 4 by node 0
P newkpt: treating 20 bands with npw= 461 for ikpt= 5 by node 0
P newkpt: treating 20 bands with npw= 452 for ikpt= 6 by node 0
P newkpt: treating 20 bands with npw= 456 for ikpt= 7 by node 0
P newkpt: treating 20 bands with npw= 459 for ikpt= 8 by node 0
P newkpt: treating 20 bands with npw= 465 for ikpt= 9 by node 0
P newkpt: treating 20 bands with npw= 465 for ikpt= 10 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 458.625 458.600
******************************************
DFT+U Method used: FLL
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -39.408326741054 -3.941E+01 2.260E-01 1.256E+01
ETOT 2 -39.611670868213 -2.033E-01 1.020E-02 1.488E+02
ETOT 3 -39.530767046339 8.090E-02 2.234E-01 1.462E+01
ETOT 4 -39.497503272458 3.326E-02 1.530E-02 7.399E+00
ETOT 5 -39.484794127013 1.271E-02 1.662E-02 1.713E+00
ETOT 6 -39.484676684482 1.174E-04 1.824E-03 1.560E+00
ETOT 7 -39.484010818348 6.659E-04 6.580E-04 1.355E+00
ETOT 8 -39.518771889023 -3.476E-02 3.739E-02 3.016E+01
ETOT 9 -39.487553370809 3.122E-02 8.131E-03 4.058E+00
ETOT 10 -39.499061421326 -1.151E-02 1.487E-03 1.290E+01
ETOT 11 -39.484402326774 1.466E-02 2.178E-02 1.210E+00
ETOT 12 -39.481907126243 2.495E-03 2.124E-03 2.995E-03
ETOT 13 -39.481989244405 -8.212E-05 5.126E-05 4.063E-02
ETOT 14 -39.481930629463 5.861E-05 1.879E-05 7.703E-03
ETOT 15 -39.481949039886 -1.841E-05 9.023E-06 1.981E-02
ETOT 16 -39.481951945400 -2.906E-06 8.635E-07 1.952E-02
ETOT 17 -39.481935078462 1.687E-05 2.796E-06 9.882E-03
ETOT 18 -39.481923811205 1.127E-05 4.558E-06 6.668E-04
ETOT 19 -39.481923154611 6.566E-07 9.345E-07 1.774E-05
ETOT 20 -39.481923195460 -4.085E-08 4.629E-08 2.929E-06
ETOT 21 -39.481923194661 7.988E-10 2.158E-08 6.192E-07
ETOT 22 -39.481923194059 6.021E-10 2.436E-09 2.477E-08
ETOT 23 -39.481923194086 -2.721E-11 1.174E-09 7.627E-09
ETOT 24 -39.481923194073 1.268E-11 1.064E-09 1.361E-09
ETOT 25 -39.481923194071 2.117E-12 1.606E-10 1.180E-10
ETOT 26 -39.481923194071 1.492E-13 6.632E-11 2.969E-13
At SCF step 26 nres2 = 2.97E-13 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.34274361E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.34274361E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.34274361E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 4.8750000, 4.8750000, ]
- [ 4.8750000, 0.0000000, 4.8750000, ]
- [ 4.8750000, 4.8750000, 0.0000000, ]
lattice_lengths: [ 6.89429, 6.89429, 6.89429, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.3171484E+02
convergence: {deltae: 1.492E-13, res2: 2.969E-13, residm: 6.632E-11, diffor: null, }
etotal : -3.94819232E+01
entropy : 0.00000000E+00
fermie : 3.09563513E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.34274361E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.34274361E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.34274361E-04, ]
pressure_GPa: -9.8347E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ce]
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 density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.51256 9.03491091
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.459644015335514
Compensation charge over fine fft grid = -0.459643918043264
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
2.51780 -0.83706 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.83706 0.28375 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.62381 0.00000 0.00000 -0.60678 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.62381 0.00000 0.00000 -0.60678 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.62381 0.00000 0.00000 -0.60678 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.60678 0.00000 0.00000 0.79986 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.60678 0.00000 0.00000 0.79986 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.60678 0.00000 0.00000 0.79986 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13286 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13286 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13274 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13286 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
1.97748 -0.06603 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.06603 1.08039 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.97950 0.00000 0.00000 -0.00505 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.97950 0.00000 0.00000 -0.00505 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.97950 0.00000 0.00000 -0.00505 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00505 0.00000 0.00000 0.00489 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00505 0.00000 0.00000 0.00489 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00505 0.00000 0.00000 0.00489 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.39048 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.39048 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.32476 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.39048 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
L=3 ONLY
0.13656 0.00000 0.07219 0.00000 0.00000 0.00000 0.00000 0.00885 0.00000 0.00455 0.00000 0.00000 0.00000 0.00000
0.00000 0.32531 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02166 0.00000 0.00000 0.00000 0.00000 0.00000
0.07219 0.00000 0.09927 0.00000 0.00000 0.00000 0.00000 0.00455 0.00000 0.00650 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.19248 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01238 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.09927 0.00000 -0.07219 0.00000 0.00000 0.00000 0.00000 0.00650 0.00000 -0.00455
0.00000 0.00000 0.00000 0.00000 0.00000 0.04335 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00297 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07219 0.00000 0.13656 0.00000 0.00000 0.00000 0.00000 -0.00455 0.00000 0.00885
0.00885 0.00000 0.00455 0.00000 0.00000 0.00000 0.00000 0.00073 0.00000 0.00030 0.00000 0.00000 0.00000 0.00000
0.00000 0.02166 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00166 0.00000 0.00000 0.00000 0.00000 0.00000
0.00455 0.00000 0.00650 0.00000 0.00000 0.00000 0.00000 0.00030 0.00000 0.00058 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.01238 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00096 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00650 0.00000 -0.00455 0.00000 0.00000 0.00000 0.00000 0.00058 0.00000 -0.00030
0.00000 0.00000 0.00000 0.00000 0.00000 0.00297 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00455 0.00000 0.00885 0.00000 0.00000 0.00000 0.00000 -0.00030 0.00000 0.00073
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 3
== Occupation matrix for correlated orbitals:
Up component only...
0.06122 0.00000 0.03239 0.00000 0.00000 0.00000 0.00000
0.00000 0.14569 0.00000 0.00000 0.00000 0.00000 0.00000
0.03239 0.00000 0.04449 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.08631 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04449 0.00000 -0.03239
0.00000 0.00000 0.00000 0.00000 0.00000 0.01940 0.00000
0.00000 0.00000 0.00000 0.00000 -0.03239 0.00000 0.06122
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.047E-14; max= 66.325E-12
-0.1250 -0.2500 0.0000 1 6.63248E-11 kpt; spin; max resid(k); each band:
4.50E-16 3.26E-16 3.66E-16 5.72E-17 1.18E-15 2.14E-14 5.81E-15 7.82E-16
2.24E-15 2.22E-15 3.27E-15 3.73E-16 1.68E-14 1.41E-14 3.03E-14 2.72E-14
8.12E-15 3.03E-14 3.81E-14 6.63E-11
-0.1250 0.5000 0.0000 1 4.09773E-12 kpt; spin; max resid(k); each band:
4.68E-16 7.85E-16 1.43E-16 9.62E-16 5.45E-15 1.31E-14 1.29E-15 2.71E-15
1.97E-15 2.06E-15 2.28E-16 4.83E-16 2.80E-14 1.01E-14 2.89E-14 1.21E-16
6.80E-15 1.02E-14 1.44E-14 4.10E-12
-0.2500 -0.3750 0.0000 1 3.77253E-14 kpt; spin; max resid(k); each band:
4.42E-16 6.77E-16 3.09E-16 6.43E-16 1.88E-14 2.49E-14 8.36E-15 1.45E-15
1.69E-15 2.29E-15 4.39E-16 1.39E-16 1.17E-14 3.41E-14 7.78E-15 1.64E-14
2.88E-15 5.32E-15 3.77E-14 1.07E-14
-0.1250 -0.3750 0.1250 1 1.06942E-13 kpt; spin; max resid(k); each band:
5.15E-16 7.61E-16 6.88E-16 1.69E-16 3.14E-14 3.57E-14 2.40E-14 1.51E-15
3.39E-15 2.67E-15 3.73E-16 1.45E-15 1.95E-14 1.46E-14 2.87E-14 2.48E-14
1.07E-15 6.71E-15 1.54E-14 1.07E-13
-0.1250 0.2500 0.0000 1 1.21442E-12 kpt; spin; max resid(k); each band:
4.82E-16 7.64E-16 9.40E-17 2.66E-17 1.03E-14 4.32E-14 1.15E-14 2.68E-15
1.64E-15 6.12E-15 8.46E-16 1.37E-16 2.16E-14 1.51E-14 2.97E-14 2.44E-14
4.91E-15 2.17E-14 1.52E-13 1.21E-12
-0.2500 0.3750 0.0000 1 3.15782E-13 kpt; spin; max resid(k); each band:
4.78E-16 7.54E-16 6.60E-16 1.00E-16 3.91E-14 1.51E-14 5.29E-15 6.84E-16
3.25E-15 6.42E-15 2.76E-17 3.29E-15 1.04E-14 1.82E-14 3.17E-14 1.10E-14
1.60E-14 1.79E-15 7.97E-15 3.16E-13
-0.3750 0.5000 0.0000 1 1.95305E-14 kpt; spin; max resid(k); each band:
4.74E-16 7.86E-16 7.04E-16 8.33E-16 4.33E-15 1.49E-14 2.56E-15 2.60E-16
1.77E-15 1.66E-15 1.99E-17 2.62E-16 2.32E-16 6.61E-15 1.32E-14 5.58E-16
6.47E-15 7.42E-15 1.95E-14 5.57E-15
-0.2500 0.5000 0.1250 1 4.79456E-14 kpt; spin; max resid(k); each band:
5.73E-16 8.42E-16 8.03E-16 4.79E-16 3.14E-14 2.43E-14 2.04E-14 2.38E-15
1.75E-15 1.38E-15 6.52E-17 1.16E-15 5.62E-15 4.79E-14 3.00E-14 7.43E-15
1.21E-14 5.88E-15 4.25E-15 8.27E-15
-0.1250 0.0000 0.0000 1 5.54747E-14 kpt; spin; max resid(k); each band:
4.82E-16 1.99E-16 9.82E-17 1.79E-16 4.40E-16 1.31E-14 2.57E-15 3.65E-16
4.28E-15 1.60E-15 1.60E-15 1.40E-18 2.26E-14 2.57E-14 2.46E-14 6.45E-15
1.17E-14 5.55E-14 2.31E-14 2.44E-14
-0.3750 0.0000 0.0000 1 1.52573E-13 kpt; spin; max resid(k); each band:
4.84E-16 7.74E-16 3.03E-16 3.57E-16 3.87E-15 5.78E-15 3.14E-15 5.92E-16
5.17E-15 2.45E-15 2.49E-15 1.22E-18 1.98E-14 2.01E-14 8.63E-15 7.52E-15
1.38E-14 1.38E-14 6.97E-15 1.53E-13
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= 9.750000000000 9.750000000000 9.750000000000 bohr
= 5.159477783752 5.159477783752 5.159477783752 angstroms
prteigrs : about to open file t28o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.30956 Average Vxc (hartree)= -0.37095
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 20, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.96163 -0.32437 -0.30740 -0.30661 0.24322 0.29946 0.31410 0.32295
0.32307 0.32638 0.32729 0.33277 0.35136 0.39147 0.40446 0.43865
0.48611 0.71188 0.77020 0.83677
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 1.99400 0.13702 0.00091
0.00085 0.00013 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 2, nband= 20, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.95738 -0.35134 -0.31343 -0.31013 0.26141 0.30523 0.31955 0.32105
0.32712 0.33023 0.33204 0.33225 0.35320 0.38361 0.39754 0.53920
0.55251 0.66353 0.69544 0.81635
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 2.00000 1.84683 0.00641 0.00270
0.00008 0.00001 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= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.95816 -0.33902 -0.31587 -0.31409 0.26553 0.28524 0.31555 0.32380
0.32501 0.32556 0.32811 0.32904 0.33819 0.38800 0.44760 0.49590
0.52715 0.73611 0.79374 0.79739
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.06217 0.00056
0.00028 0.00020 0.00005 0.00003 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 4, nband= 20, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.95740 -0.34341 -0.32107 -0.31126 0.28310 0.30079 0.31180 0.32216
0.32469 0.32744 0.33011 0.33314 0.34833 0.36013 0.42152 0.49338
0.57879 0.69035 0.75127 0.80176
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 2.00000 1.98718 0.43290 0.00143
0.00033 0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 5, nband= 20, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.95988 -0.33607 -0.31257 -0.30536 0.26153 0.30809 0.31158 0.32241
0.32475 0.32525 0.32663 0.33416 0.35827 0.37559 0.39746 0.44958
0.52451 0.68845 0.79536 0.82894
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 2.00000 1.39981 0.47679 0.00124
0.00032 0.00024 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 6, nband= 20, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.95636 -0.34436 -0.32825 -0.31213 0.28008 0.30668 0.31865 0.32132
0.32535 0.32634 0.33232 0.33352 0.34172 0.37365 0.42080 0.50609
0.58711 0.68326 0.76299 0.80094
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 2.00000 1.67977 0.01073 0.00232
0.00023 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 7, nband= 20, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.95567 -0.34754 -0.32311 -0.31866 0.24925 0.27252 0.32190 0.32223
0.32367 0.32507 0.33015 0.33044 0.33277 0.43660 0.49794 0.55117
0.57935 0.65820 0.72105 0.78323
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00166 0.00138
0.00060 0.00027 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 8, nband= 20, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.95565 -0.34247 -0.33038 -0.31801 0.27451 0.30236 0.31519 0.32037
0.32492 0.32501 0.33201 0.33415 0.33670 0.37710 0.44943 0.53467
0.63495 0.64052 0.74647 0.78422
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 2.00000 1.96879 0.07583 0.00399
0.00029 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 9, nband= 20, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.96405 -0.31017 -0.30252 -0.30252 0.20680 0.30597 0.31873 0.32065
0.32065 0.33098 0.33098 0.33588 0.36544 0.38119 0.38119 0.45650
0.45650 0.69377 0.73128 0.81297
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 2.00000 1.77553 0.01025 0.00340
0.00340 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
kpt# 10, nband= 20, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.95884 -0.34744 -0.30732 -0.30732 0.24853 0.31151 0.32134 0.32134
0.32370 0.32895 0.32895 0.33624 0.37110 0.37110 0.39267 0.51015
0.51015 0.64621 0.75304 0.86836
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 2.00000 0.49161 0.00229 0.00229
0.00059 0.00003 0.00003 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= 3.7342E-01 at reduced coord. 0.9600 0.9600 0.9600
)Next maximum= 3.7342E-01 at reduced coord. 0.1200 0.9600 0.9600
) Minimum= 1.2049E-02 at reduced coord. 0.5000 0.5000 0.5000
)Next minimum= 1.2053E-02 at reduced coord. 0.5000 0.5000 0.4800
Integrated= 1.2000E+01
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 9.59515152332402E+00
hartree : 5.68277683736732E+00
xc : -5.07720975812828E+00
Ewald energy : -3.38574430088403E+01
psp_core : 1.34713426304455E+00
local_psp : -2.50960722104151E+01
spherical_terms : 7.92516783484095E+00
internal : -3.94804945188068E+01
'-kT*entropy' : -1.42846303334360E-03
total_energy : -3.94819229818402E+01
total_energy_eV : -1.07435776178981E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.73076972950195E+00
Ewald energy : -3.38574430088403E+01
psp_core : 1.34713426304455E+00
xc_dc : -4.14174442303519E+00
spherical_terms : -9.76718327047283E-02
internal : -3.94804947310376E+01
'-kT*entropy' : -1.42846303334360E-03
total_energy_dc : -3.94819231940710E+01
total_energy_dc_eV : -1.07435776756490E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.34274361E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.34274361E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.34274361E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -9.8347E+00 GPa]
- sigma(1 1)= 9.83468958E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.83468958E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 9.83468958E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 10, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 470, }
cutoff_energies: {ecut: 12.0, pawecutdg: 60.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.73918086E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
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 4.8750000 4.8750000 G(1)= -0.1025641 0.1025641 0.1025641
R(2)= 4.8750000 0.0000000 4.8750000 G(2)= 0.1025641 -0.1025641 0.1025641
R(3)= 4.8750000 4.8750000 0.0000000 G(3)= 0.1025641 0.1025641 -0.1025641
Unit cell volume ucvol= 2.3171484E+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= 24 24 24
ecut(hartree)= 12.000 => boxcut(ratio)= 2.23237
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= 14.950407 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 60.000 => boxcut(ratio)= 2.08072
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t28o_DS1_WFK
P newkpt: treating 20 bands with npw= 470 for ikpt= 1 by node 0
P newkpt: treating 20 bands with npw= 459 for ikpt= 2 by node 0
P newkpt: treating 20 bands with npw= 456 for ikpt= 3 by node 0
P newkpt: treating 20 bands with npw= 455 for ikpt= 4 by node 0
P newkpt: treating 20 bands with npw= 461 for ikpt= 5 by node 0
P newkpt: treating 20 bands with npw= 452 for ikpt= 6 by node 0
P newkpt: treating 20 bands with npw= 456 for ikpt= 7 by node 0
P newkpt: treating 20 bands with npw= 459 for ikpt= 8 by node 0
P newkpt: treating 20 bands with npw= 465 for ikpt= 9 by node 0
P newkpt: treating 20 bands with npw= 465 for ikpt= 10 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 458.625 458.600
- ( number of procs used in dmft ) = 1
******************************************
DFT+DMFT Method is used
******************************************
DMFT uses the Continuous Time Quantum Monte Carlo solver of ABINIT
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 3, nline: 3, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
(Edmft 1 0.01123290165)
== The DFT+DMFT occupation matrix for correlated electrons is ==
-------> For Correlated Atom 1
-- polarization spin component 1
0.07425 -0.00000 0.03258 0.00000 -0.00000 -0.00000 -0.00000
-0.00000 0.12334 -0.00000 -0.00000 0.00000 0.00000 -0.00000
0.03258 0.00000 0.05743 0.00000 0.00000 -0.00000 -0.00000
-0.00000 0.00000 0.00000 0.09949 0.00000 0.00000 -0.00000
-0.00000 -0.00000 0.00000 0.00000 0.05743 -0.00000 -0.03258
-0.00000 0.00000 0.00000 0.00000 0.00000 0.03220 -0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.03258 0.00000 0.07425
ETOT 1 -39.450145437804 -3.945E+01 1.074E-11 9.401E-02
(Edmft 2 0.01136377133)
== The DFT+DMFT occupation matrix for correlated electrons is ==
-------> For Correlated Atom 1
-- polarization spin component 1
0.05740 -0.00000 0.01240 0.00000 0.00000 -0.00000 -0.00000
-0.00000 0.10619 0.00000 -0.00000 0.00000 0.00000 0.00000
0.01240 0.00000 0.05100 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.06700 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00000 0.05100 0.00000 -0.01240
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.04140 -0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.01240 -0.00000 0.05740
ETOT 2 -39.446871281852 3.274E-03 1.570E-06 4.093E-01
(Edmft 3 0.00957123161)
== The DFT+DMFT occupation matrix for correlated electrons is ==
-------> For Correlated Atom 1
-- polarization spin component 1
0.06846 -0.00000 0.00375 0.00000 0.00000 -0.00000 0.00000
0.00000 0.10345 -0.00000 -0.00000 0.00000 -0.00000 0.00000
0.00375 0.00000 0.06653 -0.00000 -0.00000 0.00000 -0.00000
0.00000 0.00000 -0.00000 0.07136 -0.00000 -0.00000 0.00000
-0.00000 -0.00000 -0.00000 -0.00000 0.06653 0.00000 -0.00375
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.06362 -0.00000
0.00000 -0.00000 -0.00000 0.00000 -0.00375 -0.00000 0.06846
ETOT 3 -39.442646255388 4.225E-03 3.036E-07 4.406E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.28502992E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.28502992E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.28502992E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
density residual= 4.406E-02 exceeds tolvrs= 1.000E-10
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 4.8750000, 4.8750000, ]
- [ 4.8750000, 0.0000000, 4.8750000, ]
- [ 4.8750000, 4.8750000, 0.0000000, ]
lattice_lengths: [ 6.89429, 6.89429, 6.89429, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.3171484E+02
convergence: {deltae: 4.225E-03, res2: 4.406E-02, residm: 3.036E-07, diffor: 0.000E+00, }
etotal : -3.94426463E+01
entropy : 0.00000000E+00
fermie : 3.14123274E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.28502992E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.28502992E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.28502992E-04, ]
pressure_GPa: -1.5549E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ce]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.51256 9.07159412
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.447355368042351
Compensation charge over fine fft grid = -0.412118382438468
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
2.51762 -0.83686 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.83686 0.28365 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.62479 0.00000 0.00000 -0.60778 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.62479 0.00000 0.00000 -0.60778 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.62479 0.00000 0.00000 -0.60778 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.60778 0.00000 0.00000 0.80100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.60778 0.00000 0.00000 0.80100 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.60778 0.00000 0.00000 0.80100 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13324 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13324 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13319 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.13324 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
1.98190 -0.05459 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.05459 1.09201 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 1.98132 0.00000 0.00000 -0.00268 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.98132 0.00000 0.00000 -0.00268 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.98132 0.00000 0.00000 -0.00268 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00268 0.00000 0.00000 0.00528 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00268 0.00000 0.00000 0.00528 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00268 0.00000 0.00000 0.00528 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.39576 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.39576 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.32843 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.39576 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
L=3 ONLY
0.13948 0.00000 0.00839 0.00000 0.00000 0.00000 0.00000 0.00270 0.00000 0.00158 0.00000 0.00000 0.00000 0.00000
0.00000 0.21206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00644 0.00000 0.00000 0.00000 0.00000 0.00000
0.00839 0.00000 0.13515 0.00000 0.00000 0.00000 0.00000 0.00158 0.00000 0.00188 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.14597 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00393 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.13515 0.00000 -0.00839 0.00000 0.00000 0.00000 0.00000 0.00188 0.00000 -0.00158
0.00000 0.00000 0.00000 0.00000 0.00000 0.12865 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00839 0.00000 0.13948 0.00000 0.00000 0.00000 0.00000 -0.00158 0.00000 0.00270
0.00270 0.00000 0.00158 0.00000 0.00000 0.00000 0.00000 0.00082 0.00000 0.00027 0.00000 0.00000 0.00000 0.00000
0.00000 0.00644 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00147 0.00000 0.00000 0.00000 0.00000 0.00000
0.00158 0.00000 0.00188 0.00000 0.00000 0.00000 0.00000 0.00027 0.00000 0.00069 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00393 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00103 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00188 0.00000 -0.00158 0.00000 0.00000 0.00000 0.00000 0.00069 0.00000 -0.00027
0.00000 0.00000 0.00000 0.00000 0.00000 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00048 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00158 0.00000 0.00270 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00000 0.00082
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 3
(This is PAW atomic orbital occupations)
(For Wannier orbital occupations, refer to DFT+DMFT occupations above)
== Occupation matrix for correlated orbitals:
Up component only...
0.06415 0.00000 0.00350 0.00000 0.00000 0.00000 0.00000
0.00000 0.09694 0.00000 0.00000 0.00000 0.00000 0.00000
0.00350 0.00000 0.06234 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.06686 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.06234 0.00000 -0.00350
0.00000 0.00000 0.00000 0.00000 0.00000 0.05963 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00350 0.00000 0.06415
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 98.734E-10; max= 30.362E-08
-0.1250 -0.2500 0.0000 1 1.08874E-07 kpt; spin; max resid(k); each band:
2.57E-09 3.64E-11 4.63E-11 1.71E-11 1.06E-08 3.69E-10 7.69E-10 8.36E-11
5.59E-11 3.93E-11 2.12E-10 2.19E-11 1.80E-10 2.14E-10 2.35E-10 1.41E-09
6.83E-10 1.47E-08 1.09E-07 3.12E-08
-0.1250 0.5000 0.0000 1 4.62796E-08 kpt; spin; max resid(k); each band:
2.53E-09 8.09E-12 2.65E-11 5.36E-11 6.59E-09 2.70E-10 1.04E-10 4.78E-11
1.15E-10 1.14E-10 1.44E-11 6.94E-11 1.93E-10 1.87E-10 2.27E-10 4.39E-11
4.35E-09 4.63E-08 2.65E-09 5.26E-09
-0.2500 -0.3750 0.0000 1 1.08040E-07 kpt; spin; max resid(k); each band:
2.27E-09 7.36E-11 1.21E-11 1.79E-11 1.73E-09 1.35E-10 9.86E-10 7.82E-12
3.99E-11 3.25E-11 8.49E-11 1.17E-11 6.59E-11 1.15E-09 6.02E-11 8.66E-10
4.55E-10 1.08E-07 1.06E-07 1.83E-08
-0.1250 -0.3750 0.1250 1 2.16629E-07 kpt; spin; max resid(k); each band:
6.76E-09 6.64E-11 4.45E-11 1.06E-11 2.17E-09 1.12E-09 1.06E-09 1.38E-10
2.28E-10 1.69E-10 5.31E-11 5.08E-11 1.84E-10 5.54E-10 3.23E-10 1.30E-09
2.29E-09 4.72E-08 2.08E-08 2.17E-07
-0.1250 0.2500 0.0000 1 2.18226E-07 kpt; spin; max resid(k); each band:
3.65E-09 9.58E-11 5.66E-12 2.61E-12 3.58E-09 2.00E-09 3.54E-11 1.47E-11
1.65E-10 2.11E-11 2.06E-10 1.69E-12 2.25E-10 4.43E-10 1.54E-10 6.38E-10
6.29E-10 3.23E-09 1.67E-07 2.18E-07
-0.2500 0.3750 0.0000 1 8.97763E-08 kpt; spin; max resid(k); each band:
4.49E-09 7.78E-12 2.50E-11 2.08E-12 2.67E-09 1.11E-09 1.88E-10 8.13E-12
4.32E-10 2.24E-11 1.13E-12 1.09E-10 3.03E-11 8.64E-11 2.50E-09 5.20E-09
1.48E-09 1.75E-08 2.27E-09 8.98E-08
-0.3750 0.5000 0.0000 1 9.71910E-08 kpt; spin; max resid(k); each band:
7.88E-09 9.89E-12 1.00E-11 1.94E-11 1.51E-09 3.69E-10 1.21E-10 4.89E-12
1.47E-11 1.18E-10 1.14E-12 1.17E-10 4.61E-12 3.87E-10 1.47E-10 8.15E-11
1.12E-09 3.07E-08 9.89E-10 9.72E-08
-0.2500 0.5000 0.1250 1 3.03617E-07 kpt; spin; max resid(k); each band:
3.90E-09 8.76E-12 1.55E-11 4.98E-12 1.03E-09 2.83E-10 5.13E-10 1.20E-10
4.51E-11 4.90E-11 1.02E-12 6.81E-11 5.58E-11 3.83E-10 9.01E-10 1.10E-09
1.13E-08 8.16E-09 3.19E-08 3.04E-07
-0.1250 0.0000 0.0000 1 2.09137E-09 kpt; spin; max resid(k); each band:
2.09E-09 1.13E-11 1.02E-11 4.87E-11 4.86E-10 9.17E-12 7.10E-11 1.09E-10
1.19E-10 1.33E-11 1.88E-11 4.61E-17 9.86E-11 8.56E-11 1.57E-10 8.70E-10
1.25E-09 1.03E-10 1.68E-09 4.03E-10
-0.3750 0.0000 0.0000 1 1.26077E-07 kpt; spin; max resid(k); each band:
4.20E-09 4.62E-11 5.35E-11 2.99E-11 6.24E-09 4.60E-11 8.90E-11 1.47E-10
3.94E-11 2.66E-11 9.58E-11 1.73E-17 7.28E-11 1.88E-10 5.32E-10 8.05E-10
1.69E-09 7.00E-10 1.26E-07 1.12E-08
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
length scales= 9.750000000000 9.750000000000 9.750000000000 bohr
= 5.159477783752 5.159477783752 5.159477783752 angstroms
prteigrs : about to open file t28o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.31412 Average Vxc (hartree)= -0.37081
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 20, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.95836 -0.32189 -0.30478 -0.30398 0.24367 0.30279 0.32000 0.32958
0.32977 0.33276 0.33363 0.33955 0.35483 0.39335 0.40592 0.44020
0.48764 0.71275 0.77110 0.83768
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 1.99817 0.87551 0.14619 0.12488
0.12354 0.11750 0.11642 0.10833 0.08659 0.00814 0.00477 0.00373
0.00184 0.00337 0.00354 0.00352
kpt# 2, nband= 20, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.95407 -0.34907 -0.31086 -0.30752 0.26192 0.30994 0.32584 0.32757
0.33309 0.33652 0.33907 0.33917 0.35600 0.38519 0.39876 0.54072
0.55393 0.66473 0.69652 0.81739
occupation numbers for kpt# 2
2.00000 2.00000 2.00000 2.00000 1.99272 0.24289 0.13732 0.13189
0.15840 0.10591 0.10936 0.11074 0.02468 0.00706 0.00518 0.00137
0.00194 0.00255 0.00351 0.00357
kpt# 3, nband= 20, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.95486 -0.33666 -0.31331 -0.31151 0.26625 0.28663 0.32093 0.33031
0.33154 0.33193 0.33498 0.33595 0.34376 0.39024 0.44912 0.49729
0.52875 0.73713 0.79479 0.79851
occupation numbers for kpt# 3
2.00000 2.00000 2.00000 2.00000 1.97865 1.90199 0.14478 0.12502
0.12061 0.13327 0.11861 0.11437 0.19742 0.01219 0.00340 0.00249
0.00156 0.00293 0.00320 0.00318
kpt# 4, nband= 20, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.95410 -0.34108 -0.31856 -0.30866 0.28414 0.30410 0.31609 0.32863
0.33082 0.33372 0.33700 0.33982 0.35269 0.36312 0.42307 0.49486
0.58027 0.69150 0.75222 0.80297
occupation numbers for kpt# 4
2.00000 2.00000 2.00000 2.00000 1.94250 1.00622 0.20486 0.13119
0.13860 0.13393 0.12013 0.12233 0.09933 0.03614 0.00433 0.00241
0.00162 0.00279 0.00339 0.00313
kpt# 5, nband= 20, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.95660 -0.33369 -0.30999 -0.30271 0.26210 0.31224 0.31697 0.32877
0.33121 0.33149 0.33330 0.34109 0.36128 0.37762 0.39913 0.45117
0.52603 0.68944 0.79647 0.82966
occupation numbers for kpt# 5
2.00000 2.00000 2.00000 2.00000 1.98789 0.27469 0.15759 0.12575
0.12944 0.11553 0.11804 0.10696 0.03692 0.01094 0.00633 0.00357
0.00173 0.00338 0.00328 0.00350
kpt# 6, nband= 20, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.95305 -0.34204 -0.32580 -0.30954 0.28140 0.30960 0.32486 0.32774
0.33109 0.33162 0.33944 0.34010 0.34681 0.37539 0.42241 0.50760
0.58843 0.68460 0.76415 0.80206
occupation numbers for kpt# 6
2.00000 2.00000 2.00000 2.00000 1.91445 0.76371 0.14463 0.13107
0.15224 0.11846 0.10899 0.13042 0.11998 0.01333 0.00451 0.00218
0.00271 0.00238 0.00314 0.00316
kpt# 7, nband= 20, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.95234 -0.34525 -0.32061 -0.31612 0.24979 0.27315 0.32822 0.32878
0.33012 0.33165 0.33723 0.33743 0.33918 0.43793 0.49950 0.55273
0.58071 0.65933 0.72220 0.78465
occupation numbers for kpt# 7
2.00000 2.00000 2.00000 2.00000 1.99350 1.98559 0.13082 0.12965
0.12488 0.12448 0.11224 0.11517 0.16129 0.00374 0.00213 0.00147
0.00203 0.00284 0.00301 0.00285
kpt# 8, nband= 20, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.95232 -0.34013 -0.32794 -0.31547 0.27553 0.30411 0.32063 0.32658
0.33127 0.33145 0.33878 0.34079 0.34256 0.37928 0.45105 0.53617
0.63619 0.64182 0.74772 0.78557
occupation numbers for kpt# 8
2.00000 2.00000 2.00000 2.00000 1.95467 1.79413 0.14559 0.13803
0.14210 0.12469 0.13705 0.13248 0.17327 0.01364 0.00373 0.00195
0.00253 0.00236 0.00283 0.00302
kpt# 9, nband= 20, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.96080 -0.30757 -0.29985 -0.29985 0.20715 0.31087 0.32531 0.32730
0.32730 0.33738 0.33738 0.34284 0.36710 0.38248 0.38248 0.45790
0.45790 0.69482 0.73206 0.81391
occupation numbers for kpt# 9
2.00000 2.00000 2.00000 2.00000 1.99933 0.27768 0.13426 0.12983
0.12930 0.10680 0.10680 0.10515 0.01286 0.00513 0.00513 0.00166
0.00166 0.00411 0.00337 0.00358
kpt# 10, nband= 20, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.95554 -0.34515 -0.30469 -0.30469 0.24896 0.31767 0.32783 0.32783
0.32938 0.33556 0.33556 0.34321 0.37238 0.37238 0.39419 0.51167
0.51167 0.64738 0.75428 0.86941
occupation numbers for kpt# 10
2.00000 2.00000 2.00000 2.00000 1.99557 0.16992 0.13082 0.13058
0.16482 0.10884 0.10884 0.10467 0.00519 0.00519 0.00883 0.00184
0.00184 0.00394 0.00281 0.00369
Total charge density [el/Bohr^3]
) Maximum= 3.7627E-01 at reduced coord. 0.9600 0.9600 0.9600
)Next maximum= 3.7627E-01 at reduced coord. 0.1200 0.9600 0.9600
) Minimum= 1.1776E-02 at reduced coord. 0.5000 0.5000 0.5000
)Next minimum= 1.1781E-02 at reduced coord. 0.5000 0.5000 0.4800
Integrated= 1.2000E+01
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 9.58123744497301E+00
hartree : 5.69989006458969E+00
xc : -5.08036119641500E+00
Ewald energy : -3.38574430088403E+01
psp_core : 1.34713426304455E+00
local_psp : -2.51355717403810E+01
spherical_terms : 7.98519766177114E+00
internal : -3.94599165112579E+01
total_energy : -3.94599165112579E+01
total_energy_eV : -1.07375893527139E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.67299910814819E+00
Ewald energy : -3.38574430088403E+01
psp_core : 1.34713426304455E+00
xc_dc : -4.15785896165872E+00
spherical_terms : -1.01479439784959E-01
internal : -3.94426462553876E+01
total_energy_dc : -3.94426462553876E+01
total_energy_dc_eV : -1.07328898770954E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.28502992E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.28502992E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.28502992E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5549E+01 GPa]
- sigma(1 1)= 1.55490923E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.55490923E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.55490923E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 9.7500000000E+00 9.7500000000E+00 9.7500000000E+00 Bohr
amu 1.40115000E+02
dmatpuopt 1
dmftbandf1 0
dmftbandf2 20
dmftbandi1 0
dmftbandi2 5
dmft_iter1 0
dmft_iter2 1
dmft_nwli1 0
dmft_nwli2 10000
dmft_nwlo1 0
dmft_nwlo2 100
dmft_occnd_imag1 1
dmft_occnd_imag2 0
dmft_rslf1 0
dmft_rslf2 1
ecut 1.20000000E+01 Hartree
etotal1 -3.9481923194E+01
etotal2 -3.9442646255E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
- fftalg 112
getwfk -1
ixc 7
jdtset 1 2
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kptopt 4
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 3.90000000E+01
lpawu 3
P mkmem 10
natom 1
nband 20
ndtset 2
ngfft 24 24 24
ngfftdg 50 50 50
nkpt 10
nline1 4
nline2 3
nnsclo1 0
nnsclo2 3
nstep1 30
nstep2 3
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 1.994005
0.137024 0.000909 0.000847 0.000127 0.000075 0.000003
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.846826
0.006412 0.002705 0.000082 0.000014 0.000005 0.000004
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.999998
0.062175 0.000558 0.000278 0.000203 0.000047 0.000027
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.987180
0.432896 0.001431 0.000333 0.000069 0.000015 0.000003
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.399811
0.476786 0.001241 0.000323 0.000242 0.000110 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.679765
0.010734 0.002322 0.000228 0.000130 0.000004 0.000002
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.001662 0.001376 0.000600 0.000268 0.000014 0.000012
0.000003 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.968792
0.075825 0.003994 0.000293 0.000277 0.000005 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 1.775533
0.010246 0.003399 0.003399 0.000009 0.000009 0.000001
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 0.491613
0.002288 0.002288 0.000589 0.000029 0.000029 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 1.998170 0.875511
0.146192 0.124885 0.123535 0.117497 0.116416 0.108333
0.086593 0.008141 0.004773 0.003731 0.001839 0.003368
0.003535 0.003517
2.000000 2.000000 2.000000 2.000000 1.992716 0.242887
0.137320 0.131887 0.158402 0.105910 0.109355 0.110739
0.024679 0.007058 0.005175 0.001368 0.001936 0.002553
0.003512 0.003568
2.000000 2.000000 2.000000 2.000000 1.978650 1.901987
0.144781 0.125018 0.120615 0.133265 0.118609 0.114375
0.197419 0.012190 0.003399 0.002491 0.001558 0.002927
0.003201 0.003180
2.000000 2.000000 2.000000 2.000000 1.942496 1.006224
0.204864 0.131188 0.138597 0.133927 0.120130 0.122334
0.099329 0.036137 0.004327 0.002409 0.001621 0.002786
0.003393 0.003133
2.000000 2.000000 2.000000 2.000000 1.987888 0.274691
0.157594 0.125751 0.129438 0.115528 0.118036 0.106963
0.036923 0.010941 0.006333 0.003566 0.001727 0.003384
0.003277 0.003496
2.000000 2.000000 2.000000 2.000000 1.914448 0.763706
0.144629 0.131065 0.152239 0.118460 0.108990 0.130416
0.119976 0.013332 0.004513 0.002175 0.002714 0.002383
0.003142 0.003158
2.000000 2.000000 2.000000 2.000000 1.993499 1.985590
0.130818 0.129646 0.124885 0.124481 0.112244 0.115169
0.161293 0.003741 0.002132 0.001468 0.002030 0.002835
0.003008 0.002853
2.000000 2.000000 2.000000 2.000000 1.954673 1.794131
0.145585 0.138033 0.142103 0.124692 0.137052 0.132482
0.173272 0.013642 0.003734 0.001947 0.002534 0.002363
0.002835 0.003021
2.000000 2.000000 2.000000 2.000000 1.999333 0.277678
0.134262 0.129832 0.129301 0.106802 0.106801 0.105147
0.012865 0.005128 0.005130 0.001664 0.001660 0.004108
0.003373 0.003580
2.000000 2.000000 2.000000 2.000000 1.995567 0.169917
0.130817 0.130584 0.164820 0.108841 0.108836 0.104669
0.005190 0.005190 0.008829 0.001839 0.001842 0.003939
0.002806 0.003685
occopt 3
optforces1 2
optforces2 0
pawecutdg 6.00000000E+01 Hartree
pawprtvol 3
prtvol 4
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
strten1 3.3427436082E-04 3.3427436082E-04 3.3427436082E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 5.2850299246E-04 5.2850299246E-04 5.2850299247E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolvrs 1.00000000E-10
tsmear 1.73918086E-03 Hartree
typat 1
upawu1 0.00000000E+00 Hartree
upawu2 2.20495952E-01 Hartree
usedmft1 0
usedmft2 1
usepawu1 1
usepawu2 10
useylm 1
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
znucl 58.00000
================================================================================
- 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] A self-consistent DFT + DMFT scheme in the projector augmented wave method:
- applications to cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT + U,
- B. Amadon, J. Phys.: Condens. Matter 24 075604 (2012).
- Comment : Describes the self-consistent implementation of DFT+DMFT in PAW
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2012
-
- [2] Plane-wave based electronic structure calculations for correlated materials.
- using dynamical mean-field theory and projected local orbitals,
- B. Amadon, F. Lechermann, A. Georges, F. Jollet, T.O. Wehling, A.I. Lichenstein,
- Phys. Rev. B 77, 205112 (2008).
- Comment: to be cited in case the computation of overlap operator for Wannier90 interface within PAW is used,
- i.e. prtwant=2 and usepaw=1. The paper describes also the DFT+DMFT implementation on Wannier functions
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#amadon2008
-
- [3] 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
-
- [4] 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
-
- [5] 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
-
- [6] 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
-
- [7] 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= 136.6 wall= 136.7
================================================================================
Calculation completed.
.Delivered 21 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 136.6 wall= 136.7
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