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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h16 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t102-t103/t102.abi
- output file -> t102.abo
- root for input files -> t102i
- root for output files -> t102o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Al.xml
invars1: COMMENT -
With nspinor=2 and usepaw=1, pawspnorb=1 has been switched on by default.
Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 2 nspden = 1 nspinor = 2
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1
occopt = 3 xclevel = 2
- mband = 20 mffmem = 1 mkmem = 1
mpw = 619 nfft = 13824 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 31.451 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.191 Mbytes ; DEN or POT disk file : 0.846 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 --------
- iomode 3
acell 7.3879600000E+00 7.3879600000E+00 7.3879600000E+00 Bohr
amu 2.69800000E+01
chkprim 0
ecut 1.00000000E+01 Hartree
enunit 2
- fftalg 512
istwfk 1
ixc -101130
kptopt 0
P mkmem 1
natom 4
nband 20
ngfft 24 24 24
ngfftdg 48 48 48
nkpt 1
nspinor 2
nstep 5
nsym 1
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occopt 3
pawcpxocc 2
pawecutdg 5.00000000E+01 Hartree
pawspnorb 1
prtden 0
prtnabla 3
spgroup 1
toldfe 1.00000000E-05 Hartree
tsmear 3.67490000E-03 Hartree
typat 1 1 1 1
useria 29091988
useylm 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9547700250E+00 1.9547700250E+00 0.0000000000E+00
1.9547700250E+00 0.0000000000E+00 1.9547700250E+00
0.0000000000E+00 1.9547700250E+00 1.9547700250E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.6939800000E+00 3.6939800000E+00 0.0000000000E+00
3.6939800000E+00 0.0000000000E+00 3.6939800000E+00
0.0000000000E+00 3.6939800000E+00 3.6939800000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 4, nkpt: 1, mband: 20, nsppol: 1, nspinor: 2, nspden: 1, mpw: 619, }
cutoff_energies: {ecut: 10.0, pawecutdg: 50.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.67490000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.3879600 0.0000000 0.0000000 G(1)= 0.1353554 0.0000000 0.0000000
R(2)= 0.0000000 7.3879600 0.0000000 G(2)= 0.0000000 0.1353554 0.0000000
R(3)= 0.0000000 0.0000000 7.3879600 G(3)= 0.0000000 0.0000000 0.1353554
Unit cell volume ucvol= 4.0324929E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.28203
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= 13.019166 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
ecut(hartree)= 50.000 => boxcut(ratio)= 2.04111
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Al.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Al.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Al.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.90363307
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.46377E-03 BB= 0.60291E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.60786206
mmax= 2001
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1771 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
-1.75311028E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 619.000 619.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.1312769901043 -8.131E+00 3.847E-02 1.536E+00
ETOT 2 -8.1578624572413 -2.659E-02 5.963E-03 3.670E-01
ETOT 3 -8.1573551622476 5.073E-04 4.073E-04 1.776E-01
ETOT 4 -8.1569179597558 4.372E-04 2.810E-05 3.185E-03
ETOT 5 -8.1569026000146 1.536E-05 9.624E-06 1.267E-04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.23358031E-04 sigma(3 2)= 1.07290076E-08
sigma(2 2)= -7.22880001E-04 sigma(3 1)= 4.27570839E-08
sigma(3 3)= -7.22030192E-04 sigma(2 1)= -4.51547832E-08
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum energy difference= 1.536E-05 exceeds toldfe= 1.000E-05
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.3879600, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.3879600, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.3879600, ]
lattice_lengths: [ 7.38796, 7.38796, 7.38796, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.0324929E+02
convergence: {deltae: 1.536E-05, res2: 1.267E-04, residm: 9.624E-06, diffor: null, }
etotal : -8.15690260E+00
entropy : 0.00000000E+00
fermie : 3.10437571E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -7.23358031E-04, -4.51547832E-08, 4.27570839E-08, ]
- [ -4.51547832E-08, -7.22880001E-04, 1.07290076E-08, ]
- [ 4.27570839E-08, 1.07290076E-08, -7.22030192E-04, ]
pressure_GPa: 2.1264E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Al]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Al]
cartesian_forces: # hartree/bohr
- [ -4.31375362E-06, 1.55439207E-06, -3.74781635E-06, ]
- [ 6.18171362E-06, -3.57674038E-06, -1.74139678E-06, ]
- [ 4.02367615E-07, 1.18537876E-06, 4.32021942E-06, ]
- [ -2.27032762E-06, 8.36969560E-07, 1.16899371E-06, ]
force_length_stats: {min: 2.68727591E-06, max: 7.35113038E-06, mean: 5.11459620E-06, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90363 0.77957956
2 1.90363 0.77990831
3 1.90363 0.77948381
4 1.90363 0.77915318
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.140642941062970
Compensation charge over fine fft grid = -0.142445505436381
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
0.32304 -0.08438 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001
-0.08438 39.92530 0.00000 0.00000 0.00000 -0.00022 -0.00006 -0.00020
-0.00000 0.00000 0.07361 -0.00000 -0.00000 -0.19696 0.00000 0.00000
-0.00000 0.00000 -0.00000 0.07361 -0.00000 0.00000 -0.19697 0.00000
-0.00000 0.00000 -0.00000 -0.00000 0.07361 0.00000 0.00000 -0.19697
0.00001 -0.00022 -0.19696 0.00000 0.00000 25.78909 -0.00001 0.00002
0.00000 -0.00006 0.00000 -0.19697 0.00000 -0.00001 25.78906 -0.00011
0.00001 -0.00020 0.00000 0.00000 -0.19697 0.00002 -0.00011 25.78926
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00020 -0.00000 -0.00000 0.00294
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00020 0.00000 -0.00000 -0.00294 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00294 -0.00000 -0.00000 -0.04835
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00294 0.00000 0.00000 0.04835 0.00000 -0.00000
Atom # 1 - Component dwn-dwn
=== REAL PART:
0.32304 -0.08438 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001
-0.08438 39.92530 0.00000 0.00000 0.00000 -0.00022 -0.00006 -0.00020
-0.00000 0.00000 0.07361 -0.00000 -0.00000 -0.19696 0.00000 0.00000
-0.00000 0.00000 -0.00000 0.07361 -0.00000 0.00000 -0.19697 0.00000
-0.00000 0.00000 -0.00000 -0.00000 0.07361 0.00000 0.00000 -0.19697
0.00001 -0.00022 -0.19696 0.00000 0.00000 25.78909 -0.00001 0.00002
0.00000 -0.00006 0.00000 -0.19697 0.00000 -0.00001 25.78906 -0.00011
0.00001 -0.00020 0.00000 0.00000 -0.19697 0.00002 -0.00011 25.78926
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00020 0.00000 -0.00000 0.00294 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00294 -0.00000 -0.00000 0.04835
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04835 0.00000 -0.00000
Atom # 1 - Component up-dwn
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 -0.00294
0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 0.00294 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00294 0.00000 0.00000 0.04835
0.00000 0.00000 0.00000 0.00294 0.00000 0.00000 -0.04835 0.00000
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294 -0.00000
0.00000 0.00000 -0.00020 -0.00000 -0.00000 0.00294 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00294 0.00000 -0.00000 0.04835 -0.00000
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04835 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
Atom # 1 - Component dwn-up
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 0.00294
0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 -0.00294 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00294 0.00000 0.00000 -0.04835
0.00000 0.00000 0.00000 -0.00294 0.00000 0.00000 0.04835 0.00000
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294 -0.00000
0.00000 0.00000 -0.00020 -0.00000 -0.00000 0.00294 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00294 0.00000 -0.00000 0.04835 -0.00000
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04835 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
Atom # 4 - Component up-up
=== REAL PART:
0.32304 -0.08440 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
-0.08440 39.92501 0.00000 -0.00000 0.00000 -0.00006 -0.00002 0.00000
-0.00000 0.00000 0.07361 0.00000 0.00000 -0.19701 -0.00000 -0.00000
0.00000 -0.00000 0.00000 0.07361 -0.00000 -0.00000 -0.19701 0.00000
-0.00000 0.00000 0.00000 -0.00000 0.07361 -0.00000 0.00000 -0.19700
0.00000 -0.00006 -0.19701 -0.00000 -0.00000 25.79016 0.00003 0.00015
0.00000 -0.00002 -0.00000 -0.19701 0.00000 0.00003 25.79013 -0.00012
-0.00000 0.00000 -0.00000 0.00000 -0.19700 0.00015 -0.00012 25.79014
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00020 -0.00000 -0.00000 0.00294
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00020 0.00000 -0.00000 -0.00294 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00294 -0.00000 -0.00000 -0.04835
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00294 0.00000 0.00000 0.04835 0.00000 -0.00000
Atom # 4 - Component dwn-dwn
=== REAL PART:
0.32304 -0.08440 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
-0.08440 39.92501 0.00000 -0.00000 0.00000 -0.00006 -0.00002 0.00000
-0.00000 0.00000 0.07361 0.00000 0.00000 -0.19701 -0.00000 -0.00000
0.00000 -0.00000 0.00000 0.07361 -0.00000 -0.00000 -0.19701 0.00000
-0.00000 0.00000 0.00000 -0.00000 0.07361 -0.00000 0.00000 -0.19700
0.00000 -0.00006 -0.19701 -0.00000 -0.00000 25.79016 0.00003 0.00015
0.00000 -0.00002 -0.00000 -0.19701 0.00000 0.00003 25.79013 -0.00012
-0.00000 0.00000 -0.00000 0.00000 -0.19700 0.00015 -0.00012 25.79014
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00020 0.00000 -0.00000 0.00294 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00294 -0.00000 -0.00000 0.04835
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04835 0.00000 -0.00000
Atom # 4 - Component up-dwn
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 -0.00294
0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 0.00294 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00294 0.00000 0.00000 0.04835
0.00000 0.00000 0.00000 0.00294 0.00000 0.00000 -0.04835 0.00000
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294 -0.00000
0.00000 0.00000 -0.00020 -0.00000 -0.00000 0.00294 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00294 0.00000 -0.00000 0.04835 -0.00000
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04835 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
Atom # 4 - Component dwn-up
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00020 0.00000 0.00000 0.00294
0.00000 0.00000 0.00000 0.00020 0.00000 0.00000 -0.00294 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00294 0.00000 0.00000 -0.04835
0.00000 0.00000 0.00000 -0.00294 0.00000 0.00000 0.04835 0.00000
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00020 -0.00000 -0.00000 -0.00294 -0.00000
0.00000 0.00000 -0.00020 -0.00000 -0.00000 0.00294 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.00294 0.00000 -0.00000 0.04835 -0.00000
0.00000 0.00000 0.00294 0.00000 0.00000 -0.04835 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
Total pseudopotential strength Dij (eV):
Atom # 1 - Component up-up
=== REAL PART:
8.79026 -2.29611 -0.00002 -0.00000 -0.00002 0.00017 0.00008 0.00020
-2.29611 ********* 0.00013 0.00002 0.00013 -0.00603 -0.00159 -0.00557
-0.00002 0.00013 2.00292 -0.00000 -0.00000 -5.35965 0.00001 0.00001
-0.00000 0.00002 -0.00000 2.00293 -0.00001 0.00001 -5.35977 0.00004
-0.00002 0.00013 -0.00000 -0.00001 2.00293 0.00001 0.00004 -5.35972
0.00017 -0.00603 -5.35965 0.00001 0.00001 701.75695 -0.00039 0.00055
0.00008 -0.00159 0.00001 -5.35977 0.00004 -0.00039 701.75594 -0.00306
0.00020 -0.00557 0.00001 0.00004 -5.35972 0.00055 -0.00306 701.76133
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00539 -0.00000 -0.00000 0.07987
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00539 0.00000 -0.00000 -0.07987 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.07987 -0.00000 -0.00000 -1.31558
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.07987 0.00000 0.00000 1.31558 0.00000 -0.00000
Atom # 1 - Component dwn-dwn
=== REAL PART:
8.79026 -2.29611 -0.00002 -0.00000 -0.00002 0.00017 0.00008 0.00020
-2.29611 ********* 0.00013 0.00002 0.00013 -0.00603 -0.00159 -0.00557
-0.00002 0.00013 2.00292 -0.00000 -0.00000 -5.35965 0.00001 0.00001
-0.00000 0.00002 -0.00000 2.00293 -0.00001 0.00001 -5.35977 0.00004
-0.00002 0.00013 -0.00000 -0.00001 2.00293 0.00001 0.00004 -5.35972
0.00017 -0.00603 -5.35965 0.00001 0.00001 701.75695 -0.00039 0.00055
0.00008 -0.00159 0.00001 -5.35977 0.00004 -0.00039 701.75594 -0.00306
0.00020 -0.00557 0.00001 0.00004 -5.35972 0.00055 -0.00306 701.76133
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00539 -0.00000 -0.00000 -0.07987
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00539 0.00000 -0.00000 0.07987 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.07987 -0.00000 -0.00000 1.31558
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
0.00000 0.00000 0.07987 0.00000 0.00000 -1.31558 0.00000 -0.00000
Atom # 1 - Component up-dwn
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00539 0.00000 0.00000 -0.07987
0.00000 0.00000 0.00000 -0.00539 0.00000 0.00000 0.07987 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07987 0.00000 0.00000 1.31558
0.00000 0.00000 0.00000 0.07987 0.00000 0.00000 -1.31558 0.00000
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00539 -0.00000 -0.00000 -0.07987 -0.00000
0.00000 0.00000 -0.00539 -0.00000 -0.00000 0.07987 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.07987 0.00000 -0.00000 1.31558 -0.00000
0.00000 0.00000 0.07987 0.00000 0.00000 -1.31558 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
Atom # 1 - Component dwn-up
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00539 0.00000 0.00000 0.07987
0.00000 0.00000 0.00000 0.00539 0.00000 0.00000 -0.07987 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.07987 0.00000 0.00000 -1.31558
0.00000 0.00000 0.00000 -0.07987 0.00000 0.00000 1.31558 0.00000
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00539 -0.00000 -0.00000 -0.07987 -0.00000
0.00000 0.00000 -0.00539 -0.00000 -0.00000 0.07987 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.07987 0.00000 -0.00000 1.31558 -0.00000
0.00000 0.00000 0.07987 0.00000 0.00000 -1.31558 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
Atom # 4 - Component up-up
=== REAL PART:
8.79038 -2.29678 -0.00002 0.00002 -0.00003 0.00001 0.00007 -0.00009
-2.29678 ********* 0.00010 -0.00005 0.00010 -0.00152 -0.00060 0.00009
-0.00002 0.00010 2.00300 0.00000 0.00001 -5.36084 -0.00002 -0.00007
0.00002 -0.00005 0.00000 2.00301 -0.00001 -0.00002 -5.36085 0.00006
-0.00003 0.00010 0.00001 -0.00001 2.00299 -0.00007 0.00006 -5.36077
0.00001 -0.00152 -5.36084 -0.00002 -0.00007 701.78601 0.00076 0.00404
0.00007 -0.00060 -0.00002 -5.36085 0.00006 0.00076 701.78523 -0.00325
-0.00009 0.00009 -0.00007 0.00006 -5.36077 0.00404 -0.00325 701.78527
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00539 -0.00000 -0.00000 0.07987
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00539 0.00000 -0.00000 -0.07987 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.07987 -0.00000 -0.00000 -1.31557
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.07987 0.00000 0.00000 1.31557 0.00000 -0.00000
Atom # 4 - Component dwn-dwn
=== REAL PART:
8.79038 -2.29678 -0.00002 0.00002 -0.00003 0.00001 0.00007 -0.00009
-2.29678 ********* 0.00010 -0.00005 0.00010 -0.00152 -0.00060 0.00009
-0.00002 0.00010 2.00300 0.00000 0.00001 -5.36084 -0.00002 -0.00007
0.00002 -0.00005 0.00000 2.00301 -0.00001 -0.00002 -5.36085 0.00006
-0.00003 0.00010 0.00001 -0.00001 2.00299 -0.00007 0.00006 -5.36077
0.00001 -0.00152 -5.36084 -0.00002 -0.00007 701.78601 0.00076 0.00404
0.00007 -0.00060 -0.00002 -5.36085 0.00006 0.00076 701.78523 -0.00325
-0.00009 0.00009 -0.00007 0.00006 -5.36077 0.00404 -0.00325 701.78527
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00539 -0.00000 -0.00000 -0.07987
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00539 0.00000 -0.00000 0.07987 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.07987 -0.00000 -0.00000 1.31557
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
0.00000 0.00000 0.07987 0.00000 0.00000 -1.31557 0.00000 -0.00000
Atom # 4 - Component up-dwn
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00539 0.00000 0.00000 -0.07987
0.00000 0.00000 0.00000 -0.00539 0.00000 0.00000 0.07987 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07987 0.00000 0.00000 1.31557
0.00000 0.00000 0.00000 0.07987 0.00000 0.00000 -1.31557 0.00000
=== IMAGINARY PART:
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0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00539 -0.00000 -0.00000 -0.07987 -0.00000
0.00000 0.00000 -0.00539 -0.00000 -0.00000 0.07987 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.07987 0.00000 -0.00000 1.31557 -0.00000
0.00000 0.00000 0.07987 0.00000 0.00000 -1.31557 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
Atom # 4 - Component dwn-up
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00539 0.00000 0.00000 0.07987
0.00000 0.00000 0.00000 0.00539 0.00000 0.00000 -0.07987 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.07987 0.00000 0.00000 -1.31557
0.00000 0.00000 0.00000 -0.07987 0.00000 0.00000 1.31557 0.00000
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 0.00539 -0.00000 -0.00000 -0.07987 -0.00000
0.00000 0.00000 -0.00539 -0.00000 -0.00000 0.07987 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 -0.07987 0.00000 -0.00000 1.31557 -0.00000
0.00000 0.00000 0.07987 0.00000 0.00000 -1.31557 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
1.24323 -0.00075 0.00004 0.00005 0.00006 0.00000 -0.00000 0.00000
-0.00075 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
0.00004 -0.00000 0.86079 0.00001 -0.00001 -0.00098 0.00000 0.00000
0.00005 0.00000 0.00001 0.86087 0.00002 0.00000 -0.00098 -0.00000
0.00006 0.00000 -0.00001 0.00002 0.86089 0.00000 -0.00000 -0.00098
0.00000 -0.00000 -0.00098 0.00000 0.00000 0.00000 -0.00000 -0.00000
-0.00000 0.00000 0.00000 -0.00098 -0.00000 -0.00000 0.00000 0.00000
0.00000 -0.00000 0.00000 -0.00000 -0.00098 -0.00000 0.00000 0.00000
=== IMAGINARY PART:
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
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0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
Atom # 1 - Component magn (x)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00532 0.00000 -0.00000 0.00002 -0.00000
-0.00000 -0.00000 -0.00532 0.00000 -0.00000 -0.00002 0.00000 -0.00000
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
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-0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000
-0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000
Atom # 1 - Component magn (y)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 0.00532 -0.00000 -0.00000 0.00002
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-0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
-0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000
0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000
Atom # 1 - Component magn (z)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00532 0.00000 -0.00000 -0.00002
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
0.00000 -0.00000 0.00532 -0.00000 -0.00000 0.00002 0.00000 0.00000
0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000
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0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000
Atom # 4 - Component dens (n)
=== REAL PART:
1.24180 -0.00076 -0.00007 0.00010 -0.00014 -0.00000 0.00000 -0.00000
-0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
-0.00007 0.00000 0.86065 0.00000 -0.00003 -0.00098 -0.00000 -0.00000
0.00010 -0.00000 0.00000 0.86054 0.00004 -0.00000 -0.00098 0.00000
-0.00014 0.00000 -0.00003 0.00004 0.86061 -0.00000 0.00000 -0.00098
-0.00000 -0.00000 -0.00098 -0.00000 -0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.00000 -0.00098 0.00000 0.00000 0.00000 -0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.00098 0.00000 -0.00000 0.00000
=== IMAGINARY PART:
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
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Atom # 4 - Component magn (x)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
0.00000 0.00000 0.00000 0.00532 0.00000 -0.00000 0.00002 -0.00000
0.00000 -0.00000 -0.00532 0.00000 -0.00000 -0.00002 0.00000 -0.00000
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
Atom # 4 - Component magn (y)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
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-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
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-0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000
Atom # 4 - Component magn (z)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
=== IMAGINARY PART:
-0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
0.00000 0.00000 -0.00000 -0.00000 -0.00532 -0.00000 -0.00000 -0.00002
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
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0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000
-0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.563E-08; max= 96.237E-07
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.500000000000
0.000000000000 0.500000000000 0.500000000000
rms dE/dt= 3.5165E-05; max dE/dt= 6.8592E-05; dE/dt below (all hartree)
1 0.000033206263 0.000030683701 0.000009271016
2 -0.000044333829 0.000068592302 -0.000005552331
3 -0.000001636252 0.000033409957 -0.000050335310
4 0.000018109513 0.000035983990 -0.000027054180
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.95477002498729 1.95477002498729 0.00000000000000
3 1.95477002498729 0.00000000000000 1.95477002498729
4 0.00000000000000 1.95477002498729 1.95477002498729
cartesian forces (hartree/bohr) at end:
1 -0.00000431375362 0.00000155439207 -0.00000374781635
2 0.00000618171362 -0.00000357674038 -0.00000174139678
3 0.00000040236762 0.00000118537876 0.00000432021942
4 -0.00000227032762 0.00000083696956 0.00000116899371
frms,max,avg= 3.1166571E-06 6.1817136E-06 -1.809E-07 -5.708E-06 2.493E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00022182211134 0.00007993004706 -0.00019272044899
2 0.00031787646861 -0.00018392336999 -0.00008954621529
3 0.00002069057295 0.00006095462130 0.00022215459595
4 -0.00011674493021 0.00004303870163 0.00006011206833
frms,max,avg= 1.6026494E-04 3.1787647E-04 -9.302E-06 -2.935E-04 1.282E-04 e/A
length scales= 7.387960000000 7.387960000000 7.387960000000 bohr
= 3.909540049975 3.909540049975 3.909540049975 angstroms
prteigrs : about to open file t102o_EIG
Fermi (or HOMO) energy (hartree) = 0.31044 Average Vxc (hartree)= -0.37592
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.06807 -0.06807 0.25068 0.25068 0.25068 0.25068 0.25068 0.25068
0.30787 0.30787 0.30789 0.30789 0.30791 0.30791 0.56404 0.56404
0.56404 0.56404 0.56404 0.56405
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
0.66789 0.66789 0.66640 0.66640 0.66570 0.66570 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Fermi (or HOMO) energy (eV) = 8.44744 Average Vxc (eV)= -10.22929
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.85222 -1.85222 6.82124 6.82124 6.82133 6.82133 6.82137 6.82137
8.37757 8.37757 8.37824 8.37824 8.37855 8.37855 15.34820 15.34822
15.34826 15.34832 15.34836 15.34857
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.80905762117367E+00
hartree : 1.65228050055906E-02
xc : -4.37781451140249E+00
Ewald energy : -1.11705419810135E+01
psp_core : -4.34746035722819E-01
local_psp : 1.35902927136219E+00
spherical_terms : 2.64537736400756E+00
internal : -8.15311546658976E+00
'-kT*entropy' : -1.40347457432164E-02
total_energy : -8.16715021233298E+00
total_energy_eV : -2.22239459470073E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 2.59949769799198E+00
Ewald energy : -1.11705419810135E+01
psp_core : -4.34746035722819E-01
xc_dc : 1.40164540341924E-01
spherical_terms : 7.22757924131017E-01
internal : -8.14286785427135E+00
'-kT*entropy' : -1.40347457432164E-02
total_energy_dc : -8.15690260001457E+00
total_energy_dc_eV : -2.21960607757629E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -7.23358031E-04 sigma(3 2)= 1.07290076E-08
sigma(2 2)= -7.22880001E-04 sigma(3 1)= 4.27570839E-08
sigma(3 3)= -7.22030192E-04 sigma(2 1)= -4.51547832E-08
-Cartesian components of stress tensor (GPa) [Pressure= 2.1264E+01 GPa]
- sigma(1 1)= -2.12819244E+01 sigma(3 2)= 3.15658249E-04
- sigma(2 2)= -2.12678603E+01 sigma(3 1)= 1.25795663E-03
- sigma(3 3)= -2.12428581E+01 sigma(2 1)= -1.32849936E-03
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode 3
acell 7.3879600000E+00 7.3879600000E+00 7.3879600000E+00 Bohr
amu 2.69800000E+01
chkprim 0
ecut 1.00000000E+01 Hartree
enunit 2
etotal -8.1569026000E+00
fcart -4.3137536220E-06 1.5543920663E-06 -3.7478163463E-06
6.1817136241E-06 -3.5767403828E-06 -1.7413967804E-06
4.0236761539E-07 1.1853787560E-06 4.3202194186E-06
-2.2703276175E-06 8.3696956047E-07 1.1689937081E-06
- fftalg 512
istwfk 1
ixc -101130
kptopt 0
P mkmem 1
natom 4
nband 20
ngfft 24 24 24
ngfftdg 48 48 48
nkpt 1
nspinor 2
nstep 5
nsym 1
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.667895 0.667895 0.666401 0.666401
0.665705 0.665705 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
occopt 3
pawcpxocc 2
pawecutdg 5.00000000E+01 Hartree
pawspnorb 1
prtden 0
prtnabla 3
spgroup 1
strten -7.2335803051E-04 -7.2288000083E-04 -7.2203019218E-04
1.0729007603E-08 4.2757083903E-08 -4.5154783160E-08
toldfe 1.00000000E-05 Hartree
tsmear 3.67490000E-03 Hartree
typat 1 1 1 1
useria 29091988
useylm 1
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.9547700250E+00 1.9547700250E+00 0.0000000000E+00
1.9547700250E+00 0.0000000000E+00 1.9547700250E+00
0.0000000000E+00 1.9547700250E+00 1.9547700250E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3.6939800000E+00 3.6939800000E+00 0.0000000000E+00
3.6939800000E+00 0.0000000000E+00 3.6939800000E+00
0.0000000000E+00 3.6939800000E+00 3.6939800000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
znucl 13.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [2] Calculations of the transport properties within the PAW formalism.
- S. Mazevet, M. Torrent, V. Recoules, F. Jollet, High Energy Density Physics, 6, 84-88 (2010).
- Comment: to be cited in case output for transport properties calculation within PAW is used,
- i.e. prtnabla>0 and usepaw=1.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#genovese2008
-
- [3] Calculation of optical properties with spin-orbit coupling for warm dense matter
- N. Brouwer and V. Recoules and N. Holzwarth and M. Torrent, Computer Phys. Comm. 266, 108029 (2021).
- Comment: Transport properties including spin-orbit coupling
- within the PAW approach (prtnabla>0 and pawspnorb>0).
- Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#brouwer2021
-
- [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] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [6] 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
-
- [7] 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
-
- [8] 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= 1.7 wall= 1.7
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 7 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.7 wall= 1.7
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