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abinit/tests/2021_Seddon_cDFT/LDA_nspden4_Angle/LDA.abo

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.Version 9.6.3 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu10.2 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 : Wed 8 Dec 2021.
- ( at 14h20 )
- input file -> LDA.abi
- output file -> LDA.abo
- root for input files -> LDAi
- root for output files -> LDAo
DATASET 1 : magnetic group, Shubnikov type III
Fedorov space group P2_1 2_1 2 (# 18); Bravais oP (primitive ortho.)
Magnetic point group 2'2'2 (# 7)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 18
lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 4 nspinor = 2
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 60 mffmem = 1 mkmem = 3
mpw = 1222 nfft = 27000 nkpt = 152
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 45.214 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 170.056 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 3 , fftalg0 =312 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 5.3479249561E+00 5.3479249561E+00 5.3479249561E+00 Bohr
amu 5.58470000E+01
chkprim 0
constraint_kind 4
ecut 3.00000000E+01 Hartree
- fftalg 312
getwfk -1
iscf 7
istwfk 1 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
1 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
ixc 7
jdtset 1
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.25000000E-01
1.25000000E-01 0.00000000E+00 1.25000000E-01
2.50000000E-01 0.00000000E+00 1.25000000E-01
3.75000000E-01 0.00000000E+00 1.25000000E-01
5.00000000E-01 0.00000000E+00 1.25000000E-01
0.00000000E+00 1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 1.25000000E-01
2.50000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
5.00000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-2.50000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
0.00000000E+00 2.50000000E-01 1.25000000E-01
1.25000000E-01 2.50000000E-01 1.25000000E-01
2.50000000E-01 2.50000000E-01 1.25000000E-01
3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 2.50000000E-01 1.25000000E-01
-2.50000000E-01 2.50000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 1.25000000E-01
0.00000000E+00 3.75000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
2.50000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt 4
kptrlatt 8 0 0 0 8 0 0 0 8
kptrlen 4.27833996E+01
magcon_lambda 1.5000000000E-02
P mkmem 3
natom 2
nband 60
nbdbuf 4
ndtset 1
ngfft 30 30 30
ngfftdg 30 30 30
nkpt 152
nline 6
nspden 4
nspinor 2
nstep 75
nsym 4
ntypat 1
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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prtocc : prtvol=0, do not print more k-points.
occopt 7
pawecutdg 3.00000000E+01 Hartree
prtebands 0
prteig 0
ptgroupma 7
ratsm 5.00000000E-02 Bohr
spgroup 18
spinat 1.1600000000E+00 0.0000000000E+00 1.1600000000E-01
-1.1600000000E+00 0.0000000000E+00 1.1600000000E-01
symafm 1 -1 1 -1
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
tolvrs 1.00000000E-12
tsmear 1.00000000E-03 Hartree
typat 1 1
useylm 1
wtk 0.00195 0.00391 0.00391 0.00391 0.00195 0.00391
0.00781 0.00781 0.00781 0.00391 0.00391 0.00781
0.00781 0.00781 0.00391 0.00391 0.00781 0.00781
0.00781 0.00391 0.00195 0.00391 0.00391 0.00391
0.00195 0.00391 0.00781 0.00781 0.00781 0.00391
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4150000000E+00 1.4150000000E+00 1.4150000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6739624780E+00 2.6739624780E+00 2.6739624780E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 26.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 64, omp_nthreads: -1 (-1 if OMP is not activated)
- --> not optimal distribution: autoparal keyword recommended in input file <--
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 152, mband: 60, nsppol: 1, nspinor: 2, nspden: 4, mpw: 1222, }
cutoff_energies: {ecut: 30.0, pawecutdg: 30.0, }
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, 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)= 5.3479250 0.0000000 0.0000000 G(1)= 0.1869884 0.0000000 0.0000000
R(2)= 0.0000000 5.3479250 0.0000000 G(2)= 0.0000000 0.1869884 0.0000000
R(3)= 0.0000000 0.0000000 5.3479250 G(3)= 0.0000000 0.0000000 0.1869884
Unit cell volume ucvol= 1.5295227E+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= 30 30 30
ecut(hartree)= 30.000 => boxcut(ratio)= 2.27515
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= 38.822336 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 30.000 => boxcut(ratio)= 2.27515
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= 38.822336 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is ../26fe.lda2.paw
- pspatm: opening atomic psp file ../26fe.lda2.paw
- Paw atomic data for element Fe - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
- 26.00000 16.00000 20120514 znucl, zion, pspdat
7 7 2 0 1061 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.01261267
3 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1061 , AA= 0.31899E-03 BB= 0.82938E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1121 , AA= 0.31899E-03 BB= 0.82938E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1249 , AA= 0.31899E-03 BB= 0.82938E-02
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
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
Radial grid used for pseudo valence density is grid 3
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
1.92530524E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1200.307 1200.287
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 75, nline: 6, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -243.23293124367 -2.432E+02 1.681E+01 2.105E+01
ETOT 2 -247.47177997387 -4.239E+00 5.568E-02 2.789E+03
ETOT 3 -247.77093136946 -2.992E-01 2.053E-03 2.268E+03
ETOT 4 -249.02120546313 -1.250E+00 2.020E-01 7.208E+01
ETOT 5 -249.08019239987 -5.899E-02 4.385E-03 3.241E+00
ETOT 6 -249.07499775118 5.195E-03 1.244E-04 1.018E+01
ETOT 7 -249.07178207778 3.216E-03 1.184E-04 1.880E+01
ETOT 8 -249.07826531086 -6.483E-03 1.801E-04 9.601E+00
ETOT 9 -249.07822051238 4.480E-05 2.998E-05 1.043E+01
ETOT 10 -249.08610916740 -7.889E-03 1.957E-03 2.192E-01
ETOT 11 -249.08632207321 -2.129E-04 8.460E-05 5.866E-02
ETOT 12 -249.08657078287 -2.487E-04 1.532E-04 1.703E-02
ETOT 13 -249.08666565928 -9.488E-05 7.197E-05 1.174E-02
ETOT 14 -249.08673339085 -6.773E-05 1.068E-04 3.377E-03
ETOT 15 -249.08674691094 -1.352E-05 9.796E-06 4.852E-03
ETOT 16 -249.08675131639 -4.405E-06 5.079E-06 1.034E-04
ETOT 17 -249.08675184102 -5.246E-07 6.211E-06 2.103E-05
ETOT 18 -249.08675189672 -5.570E-08 1.365E-06 1.026E-05
ETOT 19 -249.08675194648 -4.976E-08 2.733E-06 5.653E-06
ETOT 20 -249.08675193661 9.873E-09 8.379E-07 2.615E-07
ETOT 21 -249.08675193181 4.800E-09 9.242E-07 9.346E-08
ETOT 22 -249.08675193036 1.450E-09 6.118E-07 1.923E-08
ETOT 23 -249.08675193169 -1.335E-09 6.077E-07 9.511E-09
ETOT 24 -249.08675193172 -2.888E-11 5.126E-07 5.949E-09
ETOT 25 -249.08675193153 1.969E-10 2.796E-07 3.572E-10
ETOT 26 -249.08675193125 2.785E-10 2.830E-07 6.419E-11
ETOT 27 -249.08675193118 7.185E-11 1.299E-07 2.930E-11
ETOT 28 -249.08675193118 -3.894E-12 1.558E-07 2.315E-11
ETOT 29 -249.08675193120 -1.944E-11 7.079E-08 1.849E-11
ETOT 30 -249.08675193121 -1.572E-11 7.981E-08 8.131E-12
ETOT 31 -249.08675193119 2.166E-11 3.817E-08 3.100E-12
ETOT 32 -249.08675193119 -5.969E-13 3.897E-08 1.069E-12
ETOT 33 -249.08675193120 -8.555E-12 1.956E-08 2.215E-13
At SCF step 33 vres2 = 2.22E-13 < tolvrs= 1.00E-12 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.62141862E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.62141837E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.62139432E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.3479250, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.3479250, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.3479250, ]
lattice_lengths: [ 5.34792, 5.34792, 5.34792, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.5295227E+02
convergence: {deltae: -8.555E-12, res2: 2.215E-13, residm: 1.956E-08, diffor: null, }
etotal : -2.49086752E+02
entropy : 0.00000000E+00
fermie : 3.46958433E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.62141862E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.62141837E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.62139432E-04, ]
pressure_GPa: -2.5365E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Fe]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, 5.60008043E-10, -0.00000000E+00, ]
- [ -0.00000000E+00, -5.60008043E-10, -0.00000000E+00, ]
force_length_stats: {min: 5.60008043E-10, max: 5.60008043E-10, mean: 5.60008043E-10, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0500. mag(i)=approximate local magnetic moment.
Atom Radius Total density mag(x) mag(y) mag(z) Atomic charge
1 2.01261 14.092954 1.174574 -0.000000 0.117457 1.907046
2 2.01261 14.092954 -1.174574 -0.000000 0.117457 1.907046
---------------------------------------------------------------------
Total magnetization (spheres) 0.000000 -0.000000 0.234915
Total magnetization (exact) 0.000000 -0.000000 0.236495
Gradient with respect to target (=torque) (scalar + magnetic field):
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0500.
Atom Radius Torque T(x) T(y) T(z)
1 2.01261 -0.000000 0.000089 0.000000 -0.000892
2 2.01261 -0.000000 -0.000089 0.000000 -0.000892
---------------------------------------------------------------------
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 19.480329647681891
Compensation charge over fft grid = 19.480350713346976
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
-2.05940 0.24066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.24066 0.07078 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.57355 0.00000 0.00000 0.06960 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.57355 0.00000 0.00000 0.06960 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.57355 0.00000 0.00000 0.06960 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06960 0.00000 0.00000 0.02119 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06960 0.00000 0.00000 0.02119 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06960 0.00000 0.00000 0.02119 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08341 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08341 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08411 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08341 ...
... only 12 components have been written...
=== 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-dwn
=== REAL PART:
-2.05757 0.24016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.24016 0.07083 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -1.57111 0.00000 0.00000 0.06926 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.57111 0.00000 0.00000 0.06926 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.57111 0.00000 0.00000 0.06926 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06926 0.00000 0.00000 0.02122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06926 0.00000 0.00000 0.02122 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06926 0.00000 0.00000 0.02122 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08188 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08188 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08168 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08188 ...
... only 12 components have been written...
=== 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component up-dwn
=== REAL PART:
-0.01412 0.00355 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00355 -0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.01853 0.00000 0.00000 0.00242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.01853 0.00000 0.00000 0.00242 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01853 0.00000 0.00000 0.00242 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00242 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00242 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00242 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01272 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01272 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01700 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01272 ...
... only 12 components have been written...
=== 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-up
=== REAL PART:
-0.01412 0.00355 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00355 -0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.01853 0.00000 0.00000 0.00242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.01853 0.00000 0.00000 0.00242 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01853 0.00000 0.00000 0.00242 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00242 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00242 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00242 0.00000 0.00000 -0.00022 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01272 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01272 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01700 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01272 ...
... only 12 components have been written...
=== 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - Component up-up
=== REAL PART:
-2.05940 0.24066 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.24066 0.07078 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -1.57355 0.00000 0.00000 0.06960 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.57355 0.00000 0.00000 0.06960 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.57355 0.00000 0.00000 0.06960 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06960 0.00000 0.00000 0.02119 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06960 0.00000 0.00000 0.02119 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06960 0.00000 0.00000 0.02119 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.08341 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08341 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08411 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08341 ...
... only 12 components have been written...
=== 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - Component dwn-dwn
=== REAL PART:
-2.05757 0.24016 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.24016 0.07083 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -1.57111 0.00000 0.00000 0.06926 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -1.57111 0.00000 0.00000 0.06926 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -1.57111 0.00000 0.00000 0.06926 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.06926 0.00000 0.00000 0.02122 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.06926 0.00000 0.00000 0.02122 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.06926 0.00000 0.00000 0.02122 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.08188 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08188 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08168 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08188 ...
... only 12 components have been written...
=== 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - Component up-dwn
=== REAL PART:
0.01412 -0.00355 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00355 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.01853 0.00000 0.00000 -0.00242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01853 0.00000 0.00000 -0.00242 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.01853 0.00000 0.00000 -0.00242 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00242 0.00000 0.00000 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00242 0.00000 0.00000 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00242 0.00000 0.00000 0.00022 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01272 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01272 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01700 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01272 ...
... only 12 components have been written...
=== 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 2 - Component dwn-up
=== REAL PART:
0.01412 -0.00355 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00355 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.01853 0.00000 0.00000 -0.00242 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01853 0.00000 0.00000 -0.00242 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.01853 0.00000 0.00000 -0.00242 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00242 0.00000 0.00000 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00242 0.00000 0.00000 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00242 0.00000 0.00000 0.00022 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01272 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01272 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01700 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01272 ...
... only 12 components have been written...
=== 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
1.99680 -0.03751 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.03751 1.40170 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 1.99442 0.00000 0.00000 -0.07778 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99442 0.00000 0.00000 -0.07778 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99442 0.00000 -0.00000 -0.07778 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.07778 0.00000 0.00000 1.67075 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.07778 -0.00000 0.00000 1.67075 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.07778 0.00000 -0.00000 1.67075 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 1.41171 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 1.41171 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.27002 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.41171 ...
... only 12 components have been written...
Atom # 1 - Component magn (x)
-0.00049 -0.00391 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00391 0.05984 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00095 0.00000 0.00000 -0.01319 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00095 0.00000 0.00000 -0.01319 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00095 0.00000 -0.00000 -0.01319 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.01319 0.00000 0.00000 0.08044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.01319 -0.00000 0.00000 0.08044 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.01319 0.00000 -0.00000 0.08044 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.16200 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.16200 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.40653 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.16200 ...
... only 12 components have been written...
Atom # 1 - Component magn (y)
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00035 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 ...
-0.00001 -0.00035 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00523 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00523 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (z)
-0.00005 -0.00050 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00050 -0.00134 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 ...
0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00148 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00148 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 -0.00000 -0.00148 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00148 0.00000 0.00000 -0.00675 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00148 -0.00000 0.00000 -0.00676 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00148 0.00000 -0.00000 -0.00675 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.01417 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.01416 0.00000 0.00000 ...
0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.04441 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.01416 ...
... only 12 components have been written...
Atom # 2 - Component dens (n)
1.99680 -0.03751 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.03751 1.40170 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 1.99442 0.00000 0.00000 -0.07778 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 1.99442 0.00000 0.00000 -0.07778 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 1.99442 0.00000 0.00000 -0.07778 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.07778 0.00000 0.00000 1.67075 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.07778 0.00000 0.00000 1.67075 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.07778 0.00000 0.00000 1.67075 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.41171 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 1.41171 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 1.27002 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 1.41171 ...
... only 12 components have been written...
Atom # 2 - Component magn (x)
0.00049 0.00391 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00391 -0.05984 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00095 0.00000 0.00000 0.01319 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00095 0.00000 0.00000 0.01319 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00095 0.00000 -0.00000 0.01319 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.01319 0.00000 0.00000 -0.08044 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01319 -0.00000 0.00000 -0.08044 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.01319 0.00000 -0.00000 -0.08044 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.16200 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.16200 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.40653 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.16200 ...
... only 12 components have been written...
Atom # 2 - Component magn (y)
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00035 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 ...
0.00001 0.00035 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00523 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00523 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
Atom # 2 - Component magn (z)
-0.00005 -0.00050 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00050 -0.00134 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 ...
0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00148 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00148 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00000 -0.00148 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00148 0.00000 0.00000 -0.00675 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00148 0.00000 0.00000 -0.00676 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00148 0.00000 0.00000 -0.00675 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01417 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01416 0.00000 0.00000 ...
0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.04441 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01416 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 58.341E-13; max= 19.556E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 1.7291E-09; max dE/dt= 2.9949E-09; dE/dt below (all hartree)
1 0.000000000000 -0.000000002995 0.000000000000
2 0.000000000000 0.000000002995 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.41500000000000 1.41500000000000 1.41500000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000056001 -0.00000000000000
2 -0.00000000000000 -0.00000000056001 -0.00000000000000
frms,max,avg= 3.2332079E-10 5.6000804E-10 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000002879677 -0.00000000000000
2 -0.00000000000000 -0.00000002879677 -0.00000000000000
frms,max,avg= 1.6625822E-08 2.8796769E-08 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.347924956066 5.347924956066 5.347924956066 bohr
= 2.830000000000 2.830000000000 2.830000000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.34696 Average Vxc (hartree)= -0.53301
Eigenvalues (hartree) for nkpt= 152 k points:
kpt# 1, nband= 60, wtk= 0.00195, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-2.84812 -2.84777 -2.79956 -2.79920 -1.61437 -1.61437 -1.61437 -1.61367
-1.61367 -1.61367 -1.56612 -1.56612 -1.56612 -1.56538 -1.56537 -1.56537
0.03222 0.03243 0.18876 0.18876 0.19089 0.19089 0.28303 0.28303
0.28303 0.28477 0.28477 0.28477 0.34644 0.34644 0.34971 0.34972
0.38459 0.38459 0.38460 0.38672 0.38672 0.38672 0.70739 0.70739
0.70739 0.70762 0.70762 0.70762 0.93557 0.93557 0.93741 0.93741
1.11731 1.11804 1.24332 1.24332 1.24332 1.24334 1.24334 1.24334
1.44850 1.44850 1.44923 1.44923
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.76707 0.76678 0.00005 0.00005
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.74985005446772E+01
hartree : 4.65895509871689E+01
xc : -2.32690213404665E+01
Ewald energy : -1.74206588672756E+02
psp_core : 1.25876216108232E+01
local_psp : -1.35467283564077E+02
spherical_terms : 7.18055639692711E+00
internal : -2.49086664037809E+02
'-kT*entropy' : -8.78933939556675E-05
total_energy : -2.49086751931202E+02
total_energy_eV : -6.77799522124055E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.62064874955007E+01
Ewald energy : -1.74206588672756E+02
psp_core : 1.25876216108232E+01
xc_dc : -3.92880825264323E+01
spherical_terms : -2.19731268299288E+01
internal : -2.49086663913900E+02
'-kT*entropy' : -8.78933939556675E-05
total_energy_dc : -2.49086751807294E+02
total_energy_dc_eV : -6.77799521786882E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.62141862E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.62141837E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.62139432E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.5365E+01 GPa]
- sigma(1 1)= 2.53650850E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.53650843E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.53650135E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.3479249561E+00 5.3479249561E+00 5.3479249561E+00 Bohr
amu 5.58470000E+01
chkprim 0
constraint_kind 4
ecut 3.00000000E+01 Hartree
etotal1 -2.4908675193E+02
fcart1 -0.0000000000E+00 5.6000804306E-10 -0.0000000000E+00
-0.0000000000E+00 -5.6000804306E-10 -0.0000000000E+00
- fftalg 312
getwfk -1
grspin1 8.9239137529E-05 1.0959353383E-18 -8.9239182142E-04
-8.9239137529E-05 1.4112475731E-17 -8.9239182142E-04
iscf 7
istwfk 1 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
1 0 0 0 1 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0
outvar_i_n : Printing only first 50 k-points.
ixc 7
jdtset 1
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.25000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
3.75000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 1.25000000E-01 0.00000000E+00
1.25000000E-01 1.25000000E-01 0.00000000E+00
2.50000000E-01 1.25000000E-01 0.00000000E+00
3.75000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
1.25000000E-01 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.75000000E-01 0.00000000E+00
1.25000000E-01 3.75000000E-01 0.00000000E+00
2.50000000E-01 3.75000000E-01 0.00000000E+00
3.75000000E-01 3.75000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
1.25000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 5.00000000E-01 0.00000000E+00
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.25000000E-01
1.25000000E-01 0.00000000E+00 1.25000000E-01
2.50000000E-01 0.00000000E+00 1.25000000E-01
3.75000000E-01 0.00000000E+00 1.25000000E-01
5.00000000E-01 0.00000000E+00 1.25000000E-01
0.00000000E+00 1.25000000E-01 1.25000000E-01
1.25000000E-01 1.25000000E-01 1.25000000E-01
2.50000000E-01 1.25000000E-01 1.25000000E-01
3.75000000E-01 1.25000000E-01 1.25000000E-01
5.00000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 1.25000000E-01 1.25000000E-01
-2.50000000E-01 1.25000000E-01 1.25000000E-01
-1.25000000E-01 1.25000000E-01 1.25000000E-01
0.00000000E+00 2.50000000E-01 1.25000000E-01
1.25000000E-01 2.50000000E-01 1.25000000E-01
2.50000000E-01 2.50000000E-01 1.25000000E-01
3.75000000E-01 2.50000000E-01 1.25000000E-01
5.00000000E-01 2.50000000E-01 1.25000000E-01
-3.75000000E-01 2.50000000E-01 1.25000000E-01
-2.50000000E-01 2.50000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 1.25000000E-01
0.00000000E+00 3.75000000E-01 1.25000000E-01
1.25000000E-01 3.75000000E-01 1.25000000E-01
2.50000000E-01 3.75000000E-01 1.25000000E-01
3.75000000E-01 3.75000000E-01 1.25000000E-01
outvar_i_n : Printing only first 50 k-points.
kptopt 4
kptrlatt 8 0 0 0 8 0 0 0 8
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.817309 0.503503 0.018594 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000044 0.000044 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.817309 0.503503 0.018594 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 0.997605 0.583772 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.000938 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 7
pawecutdg 3.00000000E+01 Hartree
prtebands 0
prteig 0
ptgroupma 7
ratsm 5.00000000E-02 Bohr
spgroup 18
spinat 1.1600000000E+00 0.0000000000E+00 1.1600000000E-01
-1.1600000000E+00 0.0000000000E+00 1.1600000000E-01
strten1 8.6214186188E-04 8.6214183734E-04 8.6213943204E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm 1 -1 1 -1
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.5000000 0.5000000 0.5000000 0.5000000 0.5000000 0.5000000
tolvrs 1.00000000E-12
tsmear 1.00000000E-03 Hartree
typat 1 1
useylm 1
wtk 0.00195 0.00391 0.00391 0.00391 0.00195 0.00391
0.00781 0.00781 0.00781 0.00391 0.00391 0.00781
0.00781 0.00781 0.00391 0.00391 0.00781 0.00781
0.00781 0.00391 0.00195 0.00391 0.00391 0.00391
0.00195 0.00391 0.00781 0.00781 0.00781 0.00391
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781 0.00781 0.00781 0.00781 0.00781
0.00781 0.00781
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4150000000E+00 1.4150000000E+00 1.4150000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6739624780E+00 2.6739624780E+00 2.6739624780E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 26.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [2] 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= 148.8 wall= 149.3
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 9532.1 wall= 9549.4
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