scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v5/Refs/t14.abo

1532 lines
84 KiB
Plaintext
Raw Permalink Blame History

.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_t14/t14.abi
- output file -> t14.abo
- root for input files -> t14i
- root for output files -> t14o
DATASET 1 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 13
lnmax = 5 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 8 n1xccc = 1 ntypat = 1
occopt = 0 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 1
mpw = 968 nfft = 32768 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 48 nfftf = 110592
================================================================================
P This job should need less than 34.405 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.297 Mbytes ; DEN or POT disk file : 1.690 Mbytes.
================================================================================
DATASET 2 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 13
lnmax = 5 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 8 n1xccc = 1 ntypat = 1
occopt = 0 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 1
mpw = 968 nfft = 32768 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 48 nfftf = 110592
================================================================================
P This job should need less than 34.405 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.297 Mbytes ; DEN or POT disk file : 1.690 Mbytes.
================================================================================
DATASET 3 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 13
lnmax = 5 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 8 n1xccc = 1 ntypat = 1
occopt = 0 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 1
mpw = 968 nfft = 32768 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 48 nfftf = 110592
================================================================================
P This job should need less than 34.405 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.297 Mbytes ; DEN or POT disk file : 1.690 Mbytes.
================================================================================
DATASET 4 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 13
lnmax = 5 mgfft = 32 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 8 n1xccc = 1 ntypat = 1
occopt = 0 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 1
mpw = 968 nfft = 32768 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 48 nfftf = 110592
================================================================================
P This job should need less than 34.405 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.297 Mbytes ; DEN or POT disk file : 1.690 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 1.0000000000E+01 1.0001000000E+01 1.0002000000E+01 Bohr
amu 5.86900000E+01
atvshift2 0.05000 0.05000 0.05000 0.05000 0.05000
0.05000 0.05000 0.05000 0.05000 0.05000
atvshift3 0.05000 0.05000 0.05000 0.05000 0.05000
0.00000 0.00000 0.00000 0.00000 0.00000
atvshift4 0.00000 0.00000 0.05000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
diemac 1.00000000E+00
diemix 1.00000000E+00
dmatpuopt 1
ecut 1.20000000E+01 Hartree
- fftalg 512
getwfk -1
istwfk 2
ixc 7
jdtset 1 2 3 4
kptopt 0
lpawu 2
P mkmem 1
natom 1
nband 10
natvshift1 0
natvshift2 5
natvshift3 5
natvshift4 5
ndtset 4
ngfft 32 32 32
ngfftdg 48 48 48
nkpt 1
nline 6
nspden 2
nsppol 2
nstep 40
nsym 8
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 0.833333 0.833333
0.833333 0.833333 0.833333 0.833333
1.000000 1.000000 1.000000 1.000000 0.833333 0.833333
0.833333 0.833333 0.833333 0.833333
occopt 0
pawecutdg 2.40000000E+01 Hartree
spgroup 47
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
tolwfr 1.00000000E-14
typat 1
usepawu 1
useylm 1
znucl 28.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 1, mband: 10, nsppol: 2, nspinor: 1, nspden: 2, mpw: 968, }
cutoff_energies: {ecut: 12.0, pawecutdg: 24.0, }
electrons: {nelect: 1.80000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0010000 0.0000000 G(2)= 0.0000000 0.0999900 0.0000000
R(3)= 0.0000000 0.0000000 10.0020000 G(3)= 0.0000000 0.0000000 0.0999800
Unit cell volume ucvol= 1.0003000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
ecut(hartree)= 12.000 => boxcut(ratio)= 2.05167
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
ecut(hartree)= 24.000 => boxcut(ratio)= 2.17612
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/28ni.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/28ni.paw
- Paw atomic data for element Ni - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5
- 28.00000 18.00000 20061204 znucl, zion, pspdat
7 7 2 0 350 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 5 (lmn_size= 13), orbitals= 0 0 1 1 2
Spheres core radius: rc_sph= 2.30000000
3 radial meshes are used:
- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.11804E-04 BB= 0.35000E-01
- mesh 2: r(i)=step*(i-1), size= 921 , step= 0.25000E-02
- mesh 3: r(i)=AA*exp(BB*(i-2)), size= 391 , AA= 0.11804E-04 BB= 0.35000E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 3
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
9.05151632E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1935.000 1935.000
******************************************
DFT+U Method used: FLL
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 40, nline: 6, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -168.58700759316 -1.686E+02 1.177E+00 3.643E+01
ETOT 2 -170.26951526887 -1.683E+00 8.636E-05 6.267E+00
ETOT 3 -170.91186954494 -6.424E-01 1.713E-02 1.677E+02
ETOT 4 -170.09477470203 8.171E-01 1.980E-02 1.000E+00
ETOT 5 -170.14560793295 -5.083E-02 5.312E-04 1.573E+00
ETOT 6 -170.12862860188 1.698E-02 3.959E-05 8.444E-01
ETOT 7 -170.11749626036 1.113E-02 3.924E-05 3.043E-01
ETOT 8 -170.11182450230 5.672E-03 3.105E-05 5.996E-02
ETOT 9 -170.11225430743 -4.298E-04 1.572E-06 5.750E-02
ETOT 10 -170.11125665971 9.976E-04 5.331E-06 1.216E-02
ETOT 11 -170.11112698937 1.297E-04 1.964E-07 5.708E-03
ETOT 12 -170.11102289076 1.041E-04 1.596E-06 1.848E-05
ETOT 13 -170.11102335386 -4.631E-07 6.539E-09 3.586E-07
ETOT 14 -170.11102335369 1.713E-10 8.379E-12 9.474E-08
ETOT 15 -170.11102335389 -2.002E-10 2.274E-11 2.517E-07
ETOT 16 -170.11102335344 4.479E-10 4.506E-13 8.473E-08
ETOT 17 -170.11102335329 1.477E-10 3.137E-13 2.259E-08
ETOT 18 -170.11102335325 4.152E-11 1.713E-13 2.398E-09
ETOT 19 -170.11102335324 7.248E-12 3.144E-14 3.251E-13
ETOT 20 -170.11102335324 2.984E-12 2.926E-15 8.201E-14
At SCF step 20 max residual= 2.93E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.59018903E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.59299622E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.59580399E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0010000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0020000, ]
lattice_lengths: [ 10.00000, 10.00100, 10.00200, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0003000E+03
convergence: {deltae: 2.984E-12, res2: 8.201E-14, residm: 2.926E-15, diffor: null, }
etotal : -1.70111023E+02
entropy : 0.00000000E+00
fermie : -1.87914393E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.59018903E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.59299622E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.59580399E-04, ]
pressure_GPa: -1.9397E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
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 2.30000 8.210744 8.210744 16.421488 -0.000000
---------------------------------------------------------------------
Sum: 8.210744 8.210744 16.421488 -0.000000
Total magnetization (from the atomic spheres): -0.000000
Total magnetization (exact up - dn): -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 10.236566540258631
Compensation charge over fine fft grid = 10.236631279389750
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-3.04590 -1.06132 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-1.06132 -0.60505 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -2.56409 0.00000 0.00000 -0.60712 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -2.56409 0.00000 0.00000 -0.60712 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -2.56409 0.00000 0.00000 -0.60712 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.60712 0.00000 0.00000 -0.34999 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.60712 0.00000 0.00000 -0.34999 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.60712 0.00000 0.00000 -0.34999 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.62127 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.62127 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.62134 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.62127 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
-3.04590 -1.06132 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-1.06132 -0.60505 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -2.56409 0.00000 0.00000 -0.60712 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -2.56409 0.00000 0.00000 -0.60712 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -2.56409 0.00000 0.00000 -0.60712 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.60712 0.00000 0.00000 -0.34999 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.60712 0.00000 0.00000 -0.34999 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.60712 0.00000 0.00000 -0.34999 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.62127 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.62127 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.62134 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.62127 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.06882 -0.15958 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 ...
-0.15958 0.37031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.95640 0.00000 0.00000 0.07113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.95638 0.00000 0.00000 0.07116 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.95642 0.00000 0.00000 0.07110 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07113 0.00000 0.00000 0.00529 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07116 0.00000 0.00000 0.00529 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07110 0.00000 0.00000 0.00529 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81777 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81776 0.00000 0.00000 ...
0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81499 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81777 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
1.06882 -0.15958 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 ...
-0.15958 0.37031 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.95640 0.00000 0.00000 0.07113 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.95638 0.00000 0.00000 0.07116 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.95642 0.00000 0.00000 0.07110 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07113 0.00000 0.00000 0.00529 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07116 0.00000 0.00000 0.00529 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07110 0.00000 0.00000 0.00529 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81777 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81776 0.00000 0.00000 ...
0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81499 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81777 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
0.81777 0.00000 0.00000 0.00000 0.00000
0.00000 0.81776 0.00000 0.00000 0.00000
0.00000 0.00000 0.81499 0.00000 -0.00000
0.00000 0.00000 0.00000 0.81777 0.00000
0.00000 0.00000 -0.00000 0.00000 0.81499
Atom # 1 - L=2 ONLY - Spin component 2
0.81777 0.00000 0.00000 0.00000 0.00000
0.00000 0.81776 0.00000 0.00000 0.00000
0.00000 0.00000 0.81499 0.00000 -0.00000
0.00000 0.00000 0.00000 0.81777 0.00000
0.00000 0.00000 -0.00000 0.00000 0.81499
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
Atom 1. Occ. for lpawu and for spin 1 = 3.76875
Atom 1. Occ. for lpawu and for spin 2 = 3.76875
=> On atom 1, local Mag. for lpawu is 0.000000
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.75478 0.00000 0.00000 0.00000 0.00000
0.00000 0.75477 0.00000 0.00000 0.00000
0.00000 0.00000 0.75221 0.00000 -0.00000
0.00000 0.00000 0.00000 0.75477 0.00000
0.00000 0.00000 -0.00000 0.00000 0.75221
Occupation matrix for spin 2
0.75478 0.00000 0.00000 0.00000 0.00000
0.00000 0.75477 0.00000 0.00000 0.00000
0.00000 0.00000 0.75221 0.00000 -0.00000
0.00000 0.00000 0.00000 0.75477 0.00000
0.00000 0.00000 -0.00000 0.00000 0.75221
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.202E-16; max= 29.257E-16
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= 10.000000000000 10.001000000000 10.002000000000 bohr
= 5.291772085900 5.292301263109 5.292830440317 angstroms
prteigrs : about to open file t14o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.18791 Average Vxc (hartree)= -0.15160
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.90172 -2.53341 -2.53340 -2.53340 -0.28588 -0.28587 -0.28453 -0.28453
-0.28452 -0.18791
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.90172 -2.53341 -2.53340 -2.53340 -0.28588 -0.28587 -0.28453 -0.28453
-0.28452 -0.18791
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.51380330853932E+01
hartree : 6.75202802341395E+01
xc : -1.22963709755840E+01
Ewald energy : -4.59596228919149E+01
psp_core : 9.04880150314593E-01
local_psp : -1.56790979615008E+02
spherical_terms : -3.86272435077531E+01
total_energy : -1.70111023520413E+02
total_energy_eV : -4.62895635983144E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.56926056256512E+01
Ewald energy : -4.59596228919149E+01
psp_core : 9.04880150314593E-01
xc_dc : -6.36678734727189E+01
spherical_terms : -3.56958015132695E+01
total_energy_dc : -1.70111023353240E+02
total_energy_dc_eV : -4.62895635528244E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.59018903E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.59299622E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.59580399E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.9397E+01 GPa]
- sigma(1 1)= 1.93890023E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.93972613E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.94055221E+01 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: 1, mband: 10, nsppol: 2, nspinor: 1, nspden: 2, mpw: 968, }
cutoff_energies: {ecut: 12.0, pawecutdg: 24.0, }
electrons: {nelect: 1.80000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0010000 0.0000000 G(2)= 0.0000000 0.0999900 0.0000000
R(3)= 0.0000000 0.0000000 10.0020000 G(3)= 0.0000000 0.0000000 0.0999800
Unit cell volume ucvol= 1.0003000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
ecut(hartree)= 12.000 => boxcut(ratio)= 2.05167
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
ecut(hartree)= 24.000 => boxcut(ratio)= 2.17612
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t14o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 1935.000 1935.000
******************************************
DFT+U Method used: FLL
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 40, nline: 6, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -169.73686148687 -1.697E+02 1.477E-10 9.528E-02
ETOT 2 -169.73858829386 -1.727E-03 3.046E-07 2.226E-01
ETOT 3 -169.73555712085 3.031E-03 4.676E-05 1.546E-03
ETOT 4 -169.73558194875 -2.483E-05 2.745E-07 1.024E-03
ETOT 5 -169.73557989949 2.049E-06 2.556E-09 2.781E-04
ETOT 6 -169.73557947066 4.288E-07 5.748E-10 8.476E-05
ETOT 7 -169.73557955665 -8.599E-08 3.791E-12 9.416E-05
ETOT 8 -169.73557929990 2.567E-07 1.165E-09 9.748E-08
ETOT 9 -169.73557930109 -1.192E-09 5.449E-12 2.135E-07
ETOT 10 -169.73557930094 1.563E-10 5.466E-14 1.644E-07
ETOT 11 -169.73557930050 4.320E-10 1.608E-12 2.806E-10
ETOT 12 -169.73557930051 -8.527E-13 7.449E-15 2.125E-11
At SCF step 12 max residual= 7.45E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.50929497E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.51207287E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.51485040E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0010000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0020000, ]
lattice_lengths: [ 10.00000, 10.00100, 10.00200, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0003000E+03
convergence: {deltae: -8.527E-13, res2: 2.125E-11, residm: 7.449E-15, diffor: null, }
etotal : -1.69735579E+02
entropy : 0.00000000E+00
fermie : -1.90338174E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.50929497E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.51207287E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.51485040E-04, ]
pressure_GPa: -1.9159E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
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 2.30000 8.200765 8.200765 16.401530 -0.000000
---------------------------------------------------------------------
Sum: 8.200765 8.200765 16.401530 -0.000000
Total magnetization (from the atomic spheres): -0.000000
Total magnetization (exact up - dn): -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 10.193228973454536
Compensation charge over fine fft grid = 10.193293625001010
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-3.06528 -1.06830 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-1.06830 -0.60730 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -2.58722 0.00000 0.00000 -0.61313 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -2.58722 0.00000 0.00000 -0.61313 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -2.58722 0.00000 0.00000 -0.61313 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.61313 0.00000 0.00000 -0.35150 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.61313 0.00000 0.00000 -0.35150 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.61313 0.00000 0.00000 -0.35150 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.59525 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.59525 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.59534 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.59525 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
-3.06528 -1.06830 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-1.06830 -0.60730 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -2.58722 0.00000 0.00000 -0.61313 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -2.58722 0.00000 0.00000 -0.61313 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -2.58722 0.00000 0.00000 -0.61313 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.61313 0.00000 0.00000 -0.35150 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.61313 0.00000 0.00000 -0.35150 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.61313 0.00000 0.00000 -0.35150 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.59525 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.59525 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.59534 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.59525 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.07268 -0.16669 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 ...
-0.16669 0.38170 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.95977 0.00000 0.00000 0.06610 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.95975 0.00000 0.00000 0.06613 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.95979 0.00000 0.00000 0.06607 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06610 0.00000 0.00000 0.00455 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06613 0.00000 0.00000 0.00456 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06607 0.00000 0.00000 0.00455 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81186 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81185 0.00000 0.00000 ...
0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.80825 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81185 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
1.07268 -0.16669 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 ...
-0.16669 0.38170 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.95977 0.00000 0.00000 0.06610 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.95975 0.00000 0.00000 0.06613 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.95979 0.00000 0.00000 0.06607 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06610 0.00000 0.00000 0.00455 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06613 0.00000 0.00000 0.00456 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06607 0.00000 0.00000 0.00455 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81186 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81185 0.00000 0.00000 ...
0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.80825 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81185 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
0.81186 0.00000 0.00000 0.00000 0.00000
0.00000 0.81185 0.00000 0.00000 0.00000
0.00000 0.00000 0.80825 0.00000 -0.00000
0.00000 0.00000 0.00000 0.81185 0.00000
0.00000 0.00000 -0.00000 0.00000 0.80825
Atom # 1 - L=2 ONLY - Spin component 2
0.81186 0.00000 0.00000 0.00000 0.00000
0.00000 0.81185 0.00000 0.00000 0.00000
0.00000 0.00000 0.80825 0.00000 -0.00000
0.00000 0.00000 0.00000 0.81185 0.00000
0.00000 0.00000 -0.00000 0.00000 0.80825
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
Atom 1. Occ. for lpawu and for spin 1 = 3.73993
Atom 1. Occ. for lpawu and for spin 2 = 3.73993
=> On atom 1, local Mag. for lpawu is 0.000000
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.74932 0.00000 0.00000 0.00000 0.00000
0.00000 0.74931 0.00000 0.00000 0.00000
0.00000 0.00000 0.74599 0.00000 -0.00000
0.00000 0.00000 0.00000 0.74932 0.00000
0.00000 0.00000 -0.00000 0.00000 0.74599
Occupation matrix for spin 2
0.74932 0.00000 0.00000 0.00000 0.00000
0.00000 0.74931 0.00000 0.00000 0.00000
0.00000 0.00000 0.74599 0.00000 -0.00000
0.00000 0.00000 0.00000 0.74932 0.00000
0.00000 0.00000 -0.00000 0.00000 0.74599
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 59.644E-16; max= 74.487E-16
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= 10.000000000000 10.001000000000 10.002000000000 bohr
= 5.291772085900 5.292301263109 5.292830440317 angstroms
prteigrs : about to open file t14o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.19034 Average Vxc (hartree)= -0.15130
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.92998 -2.56044 -2.56044 -2.56043 -0.26358 -0.26357 -0.26213 -0.26213
-0.26212 -0.19034
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.92998 -2.56044 -2.56044 -2.56043 -0.26358 -0.26357 -0.26213 -0.26213
-0.26212 -0.19034
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.51473640760430E+01
hartree : 6.73206772257668E+01
xc : -1.22715920627557E+01
Ewald energy : -4.59596228919149E+01
psp_core : 9.04880150314593E-01
local_psp : -1.56542170055668E+02
spherical_terms : -3.87091097629274E+01
total_energy : -1.70109573321142E+02
total_energy_eV : -4.62891689790240E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.57290501021277E+01
Ewald energy : -4.59596228919149E+01
psp_core : 9.04880150314593E-01
xc_dc : -6.34762525131617E+01
spherical_terms : -3.54755339436159E+01
total_energy_dc : -1.69735579300506E+02
total_energy_dc_eV : -4.61874000304553E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.50929497E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.51207287E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.51485040E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.9159E+01 GPa]
- sigma(1 1)= 1.91510038E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.91591766E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.91673484E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 1, mband: 10, nsppol: 2, nspinor: 1, nspden: 2, mpw: 968, }
cutoff_energies: {ecut: 12.0, pawecutdg: 24.0, }
electrons: {nelect: 1.80000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0010000 0.0000000 G(2)= 0.0000000 0.0999900 0.0000000
R(3)= 0.0000000 0.0000000 10.0020000 G(3)= 0.0000000 0.0000000 0.0999800
Unit cell volume ucvol= 1.0003000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
ecut(hartree)= 12.000 => boxcut(ratio)= 2.05167
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
ecut(hartree)= 24.000 => boxcut(ratio)= 2.17612
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t14o_DS2_WFK
_setup2: Arith. and geom. avg. npw (full set) are 1935.000 1935.000
******************************************
DFT+U Method used: FLL
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 17, nstep: 40, nline: 6, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -169.92390082374 -1.699E+02 6.664E-11 1.648E-02
ETOT 2 -169.92426544294 -3.646E-04 5.545E-08 4.906E-02
ETOT 3 -169.92367029440 5.951E-04 1.456E-05 1.078E-03
ETOT 4 -169.92365730956 1.298E-05 4.562E-07 1.816E-04
ETOT 5 -169.92365730407 5.485E-09 1.251E-09 5.512E-05
ETOT 6 -169.92365722852 7.555E-08 7.284E-11 1.238E-05
ETOT 7 -169.92365719977 2.875E-08 9.304E-11 3.794E-07
ETOT 8 -169.92365719902 7.546E-10 9.035E-12 8.231E-10
ETOT 9 -169.92365719903 -1.086E-11 7.675E-14 3.074E-11
ETOT 10 -169.92365719903 -4.547E-13 9.920E-15 4.826E-14
At SCF step 10 max residual= 9.92E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.55178512E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.55457908E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.55737267E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0010000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0020000, ]
lattice_lengths: [ 10.00000, 10.00100, 10.00200, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0003000E+03
convergence: {deltae: -4.547E-13, res2: 4.826E-14, residm: 9.920E-15, diffor: null, }
etotal : -1.69923657E+02
entropy : 0.00000000E+00
fermie : -1.88623424E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.55178512E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.55457908E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.55737267E-04, ]
pressure_GPa: -1.9284E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
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 2.30000 8.189607 8.221199 16.410806 -0.031592
---------------------------------------------------------------------
Sum: 8.189607 8.221199 16.410806 -0.031592
Total magnetization (from the atomic spheres): -0.031592
Total magnetization (exact up - dn): -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 10.214158048164297
Compensation charge over fine fft grid = 10.214222580369867
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-3.05538 -1.06472 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-1.06472 -0.60623 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -2.57533 0.00000 0.00000 -0.61003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -2.57533 0.00000 0.00000 -0.61003 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -2.57533 0.00000 0.00000 -0.61003 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.61003 0.00000 0.00000 -0.35074 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.61003 0.00000 0.00000 -0.35074 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.61003 0.00000 0.00000 -0.35074 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.58490 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.58490 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.58495 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.58490 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
-3.05651 -1.06517 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-1.06517 -0.60621 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -2.57685 0.00000 0.00000 -0.61045 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -2.57685 0.00000 0.00000 -0.61045 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -2.57685 0.00000 0.00000 -0.61045 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.61045 0.00000 0.00000 -0.35080 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.61045 0.00000 0.00000 -0.35080 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.61045 0.00000 0.00000 -0.35080 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.63238 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.63238 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.63250 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.63238 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.07078 -0.16324 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 ...
-0.16324 0.37636 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.95797 0.00000 0.00000 0.06879 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.95795 0.00000 0.00000 0.06881 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.95799 0.00000 0.00000 0.06876 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06879 0.00000 0.00000 0.00494 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06881 0.00000 0.00000 0.00494 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06876 0.00000 0.00000 0.00493 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.80889 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.80888 0.00000 0.00000 ...
0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.80472 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.80888 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
1.07087 -0.16330 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 ...
-0.16330 0.37610 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.95832 0.00000 0.00000 0.06828 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.95830 0.00000 0.00000 0.06831 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.95834 0.00000 0.00000 0.06825 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06828 0.00000 0.00000 0.00486 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06831 0.00000 0.00000 0.00487 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06825 0.00000 0.00000 0.00486 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.82059 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.82058 0.00000 0.00000 ...
0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81821 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.82058 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
0.80889 0.00000 0.00000 0.00000 0.00000
0.00000 0.80888 0.00000 0.00000 0.00000
0.00000 0.00000 0.80472 0.00000 -0.00000
0.00000 0.00000 0.00000 0.80888 0.00000
0.00000 0.00000 -0.00000 0.00000 0.80473
Atom # 1 - L=2 ONLY - Spin component 2
0.82059 0.00000 0.00000 0.00000 0.00000
0.00000 0.82058 0.00000 0.00000 0.00000
0.00000 0.00000 0.81821 0.00000 -0.00000
0.00000 0.00000 0.00000 0.82058 0.00000
0.00000 0.00000 -0.00000 0.00000 0.81822
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
Atom 1. Occ. for lpawu and for spin 1 = 3.72520
Atom 1. Occ. for lpawu and for spin 2 = 3.78249
=> On atom 1, local Mag. for lpawu is 0.057288
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.74658 0.00000 0.00000 0.00000 0.00000
0.00000 0.74657 0.00000 0.00000 0.00000
0.00000 0.00000 0.74273 0.00000 -0.00000
0.00000 0.00000 0.00000 0.74658 0.00000
0.00000 0.00000 -0.00000 0.00000 0.74274
Occupation matrix for spin 2
0.75738 0.00000 0.00000 0.00000 0.00000
0.00000 0.75737 0.00000 0.00000 0.00000
0.00000 0.00000 0.75519 0.00000 -0.00000
0.00000 0.00000 0.00000 0.75737 0.00000
0.00000 0.00000 -0.00000 0.00000 0.75519
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.227E-16; max= 99.202E-16
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= 10.000000000000 10.001000000000 10.002000000000 bohr
= 5.291772085900 5.292301263109 5.292830440317 angstroms
prteigrs : about to open file t14o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.18862 Average Vxc (hartree)= -0.15145
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.91524 -2.54641 -2.54640 -2.54640 -0.25200 -0.25199 -0.25054 -0.25053
-0.25053 -0.18976
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.91754 -2.54848 -2.54848 -2.54848 -0.29851 -0.29850 -0.29715 -0.29715
-0.29714 -0.18862
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.51433252187431E+01
hartree : 6.74158789671547E+01
xc : -1.22834809405930E+01
Ewald energy : -4.59596228919149E+01
psp_core : 9.04880150314593E-01
local_psp : -1.56661204287185E+02
spherical_terms : -3.86696935446393E+01
total_energy : -1.70109917328120E+02
total_energy_eV : -4.62892625880833E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.57194334518858E+01
Ewald energy : -4.59596228919149E+01
psp_core : 9.04880150314593E-01
xc_dc : -6.35676197658553E+01
spherical_terms : -3.55818612396891E+01
total_energy_dc : -1.69923657199031E+02
total_energy_dc_eV : -4.62385786293787E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.55178512E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.55457908E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.55737267E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.9284E+01 GPa]
- sigma(1 1)= 1.92760141E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.92842342E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.92924532E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 1, mband: 10, nsppol: 2, nspinor: 1, nspden: 2, mpw: 968, }
cutoff_energies: {ecut: 12.0, pawecutdg: 24.0, }
electrons: {nelect: 1.80000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0010000 0.0000000 G(2)= 0.0000000 0.0999900 0.0000000
R(3)= 0.0000000 0.0000000 10.0020000 G(3)= 0.0000000 0.0000000 0.0999800
Unit cell volume ucvol= 1.0003000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 32 32
ecut(hartree)= 12.000 => boxcut(ratio)= 2.05167
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
ecut(hartree)= 24.000 => boxcut(ratio)= 2.17612
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t14o_DS3_WFK
_setup2: Arith. and geom. avg. npw (full set) are 1935.000 1935.000
******************************************
DFT+U Method used: FLL
******************************************
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 17, nstep: 40, nline: 6, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-14, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -170.07386183039 -1.701E+02 4.475E-08 2.233E-02
ETOT 2 -170.07408263178 -2.208E-04 3.452E-08 2.932E-02
ETOT 3 -170.07370457289 3.781E-04 9.577E-06 8.552E-04
ETOT 4 -170.07369497330 9.600E-06 3.288E-07 1.174E-04
ETOT 5 -170.07369497237 9.317E-10 8.644E-10 3.485E-05
ETOT 6 -170.07369492278 4.959E-08 5.845E-11 7.098E-06
ETOT 7 -170.07369490381 1.897E-08 7.165E-11 1.080E-07
ETOT 8 -170.07369490363 1.742E-10 3.134E-12 1.558E-09
ETOT 9 -170.07369490365 -1.802E-11 3.586E-14 5.655E-11
ETOT 10 -170.07369490365 1.677E-12 9.307E-15 8.403E-12
At SCF step 10 max residual= 9.31E-15 < tolwfr= 1.00E-14 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.59197927E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.59478710E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.58313555E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0010000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0020000, ]
lattice_lengths: [ 10.00000, 10.00100, 10.00200, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0003000E+03
convergence: {deltae: 1.677E-12, res2: 8.403E-12, residm: 9.307E-15, diffor: null, }
etotal : -1.70073695E+02
entropy : 0.00000000E+00
fermie : -1.88106906E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.59197927E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.59478710E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.58313555E-04, ]
pressure_GPa: -1.9388E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
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 2.30000 8.205531 8.213202 16.418733 -0.007672
---------------------------------------------------------------------
Sum: 8.205531 8.213202 16.418733 -0.007672
Total magnetization (from the atomic spheres): -0.007672
Total magnetization (exact up - dn): -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 10.231594232048378
Compensation charge over fine fft grid = 10.231658573289476
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-3.04803 -1.06209 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 0.00000 ...
-1.06209 -0.60532 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 ...
0.00000 0.00000 -2.56648 0.00000 0.00000 -0.60774 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -2.56694 0.00000 0.00000 -0.60785 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -2.56648 0.00000 0.00000 -0.60774 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.60774 0.00000 0.00000 -0.35015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.60785 0.00000 0.00000 -0.35018 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.60774 0.00000 0.00000 -0.35015 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.62330 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.62362 0.00000 0.00000 ...
-0.00029 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.57752 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.62362 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
-3.04829 -1.06220 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00053 0.00000 ...
-1.06220 -0.60532 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00000 ...
0.00000 0.00000 -2.56671 0.00000 0.00000 -0.60781 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -2.56753 0.00000 0.00000 -0.60801 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -2.56671 0.00000 0.00000 -0.60781 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.60781 0.00000 0.00000 -0.35016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.60801 0.00000 0.00000 -0.35021 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.60781 0.00000 0.00000 -0.35016 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.62351 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.62382 0.00000 0.00000 ...
-0.00053 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.62442 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.62382 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.06926 -0.16041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 ...
-0.16041 0.37168 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00000 ...
0.00000 0.00000 0.95673 0.00000 0.00000 0.07065 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.95678 0.00000 0.00000 0.07057 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.95674 0.00000 0.00000 0.07062 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07065 0.00000 0.00000 0.00522 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07057 0.00000 0.00000 0.00521 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07062 0.00000 0.00000 0.00521 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81821 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81830 0.00000 0.00000 ...
0.00007 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.80240 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81831 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
1.06929 -0.16045 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00000 ...
-0.16045 0.37169 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00000 ...
0.00000 0.00000 0.95678 0.00000 0.00000 0.07057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.95690 0.00000 0.00000 0.07040 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.95680 0.00000 0.00000 0.07054 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.07057 0.00000 0.00000 0.00520 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.07040 0.00000 0.00000 0.00518 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.07054 0.00000 0.00000 0.00520 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81833 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81841 0.00000 0.00000 ...
0.00010 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81590 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.81842 ...
... only 12 components have been written...
"PAW+U" part of augmentation waves occupancies Rhoij:
Atom # 1 - L=2 ONLY - Spin component 1
0.81821 0.00000 0.00000 0.00000 0.00000
0.00000 0.81830 0.00000 0.00000 0.00000
0.00000 0.00000 0.80240 0.00000 -0.00000
0.00000 0.00000 0.00000 0.81831 0.00000
0.00000 0.00000 -0.00000 0.00000 0.81550
Atom # 1 - L=2 ONLY - Spin component 2
0.81833 0.00000 0.00000 0.00000 0.00000
0.00000 0.81841 0.00000 0.00000 0.00000
0.00000 0.00000 0.81590 0.00000 -0.00000
0.00000 0.00000 0.00000 0.81842 0.00000
0.00000 0.00000 -0.00000 0.00000 0.81563
---------- DFT+U DATA ---------------------------------------------------
====== For Atom 1, occupations for correlated orbitals. lpawu = 2
Atom 1. Occ. for lpawu and for spin 1 = 3.75900
Atom 1. Occ. for lpawu and for spin 2 = 3.77189
=> On atom 1, local Mag. for lpawu is 0.012892
== Occupation matrix for correlated orbitals:
Occupation matrix for spin 1
0.75518 0.00000 0.00000 0.00000 0.00000
0.00000 0.75527 0.00000 0.00000 0.00000
0.00000 0.00000 0.74059 0.00000 -0.00000
0.00000 0.00000 0.00000 0.75527 0.00000
0.00000 0.00000 -0.00000 0.00000 0.75268
Occupation matrix for spin 2
0.75529 0.00000 0.00000 0.00000 0.00000
0.00000 0.75537 0.00000 0.00000 0.00000
0.00000 0.00000 0.75305 0.00000 -0.00000
0.00000 0.00000 0.00000 0.75538 0.00000
0.00000 0.00000 -0.00000 0.00000 0.75280
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.868E-16; max= 93.073E-16
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= 10.000000000000 10.001000000000 10.002000000000 bohr
= 5.291772085900 5.292301263109 5.292830440317 angstroms
prteigrs : about to open file t14o_DS4_EIG
Fermi (or HOMO) energy (hartree) = -0.18811 Average Vxc (hartree)= -0.15158
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.90479 -2.53668 -2.53621 -2.53621 -0.28821 -0.28719 -0.28718 -0.28688
-0.24372 -0.18836
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-3.90531 -2.53741 -2.53655 -2.53655 -0.28929 -0.28846 -0.28744 -0.28743
-0.28713 -0.18811
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.51391722786729E+01
hartree : 6.74956564626846E+01
xc : -1.22933867368398E+01
Ewald energy : -4.59596228919149E+01
psp_core : 9.04880150314593E-01
local_psp : -1.56760711005476E+02
spherical_terms : -3.86367128923354E+01
total_energy : -1.70110724634894E+02
total_energy_eV : -4.62894822674286E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.57042102980465E+01
Ewald energy : -4.59596228919149E+01
psp_core : 9.04880150314593E-01
xc_dc : -6.36442090027838E+01
spherical_terms : -3.56705328612199E+01
total_energy_dc : -1.70073694903651E+02
total_energy_dc_eV : -4.62794059651176E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.59197927E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.59478710E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.58313555E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.9388E+01 GPa]
- sigma(1 1)= 1.93942693E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.94025302E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.93682502E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+01 1.0001000000E+01 1.0002000000E+01 Bohr
amu 5.86900000E+01
atvshift2 0.05000 0.05000 0.05000 0.05000 0.05000
0.05000 0.05000 0.05000 0.05000 0.05000
atvshift3 0.05000 0.05000 0.05000 0.05000 0.05000
0.00000 0.00000 0.00000 0.00000 0.00000
atvshift4 0.00000 0.00000 0.05000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
diemac 1.00000000E+00
diemix 1.00000000E+00
dmatpuopt 1
ecut 1.20000000E+01 Hartree
etotal1 -1.7011102335E+02
etotal2 -1.6973557930E+02
etotal3 -1.6992365720E+02
etotal4 -1.7007369490E+02
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getwfk -1
istwfk 2
ixc 7
jdtset 1 2 3 4
kptopt 0
lpawu 2
P mkmem 1
natom 1
nband 10
natvshift1 0
natvshift2 5
natvshift3 5
natvshift4 5
ndtset 4
ngfft 32 32 32
ngfftdg 48 48 48
nkpt 1
nline 6
nspden 2
nsppol 2
nstep 40
nsym 8
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 0.833333 0.833333
0.833333 0.833333 0.833333 0.833333
1.000000 1.000000 1.000000 1.000000 0.833333 0.833333
0.833333 0.833333 0.833333 0.833333
occopt 0
pawecutdg 2.40000000E+01 Hartree
spgroup 47
strten1 6.5901890347E-04 6.5929962236E-04 6.5958039946E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 6.5092949715E-04 6.5120728710E-04 6.5148503988E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 6.5517851182E-04 6.5545790779E-04 6.5573726699E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 6.5919792707E-04 6.5947870966E-04 6.5831355532E-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
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
tolwfr 1.00000000E-14
typat 1
usepawu 1
useylm 1
znucl 28.00000
================================================================================
- 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= 5.5 wall= 5.6
================================================================================
Calculation completed.
.Delivered 112 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5.5 wall= 5.6
Reference in New Issue View Git Blame Copy Permalink