paper/data/MAPI/PBEsol_SoC/OUTCAR
vasp.5.4.1 24Jun15 (build Nov 25 2015 16:39:35) complex
executed on CrayXC-Intel date 2016.10.08 20:34:31
running on 24 total cores
distrk: each k-point on 24 cores, 1 groups
distr: one band on NCORES_PER_BAND= 24 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Pb_d 06Sep2000
POTCAR: PAW_PBE I 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE= 4 - approx SQRT( number of cores) |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NPAR=number of cores might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing !!!! |
| Unfortunately you need to use the default for GW and RPA calculations. |
| (for HF NCORE is supported but not extensively tested yet) |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE C 08Apr2002
VRHFIN =C: s2p2
LEXCH = PE
EATOM = 147.1560 eV, 10.8157 Ry
TITEL = PAW_PBE C 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 12.011; ZVAL = 4.000 mass and valenz
RCORE = 1.500 outmost cutoff radius
RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 644.873
DEXC = 0.000
RMAX = 1.529 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.501 radius for radial grids
RDEPT = 1.300 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -273.3789 2.0000
2 0 0.50 -13.7508 2.0000
2 1 0.50 -5.2854 2.0000
3 2 1.50 -5.4423 0.0000
Description
l E TYP RCUT TYP RCUT
0 -13.7508458 23 1.200
0 -8.2022199 23 1.200
1 -5.2854383 23 1.500
1 34.0145650 23 1.500
2 -5.4423304 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
VRHFIN =N: s2p3
LEXCH = PE
EATOM = 264.5486 eV, 19.4438 Ry
TITEL = PAW_PBE N 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 14.001; ZVAL = 5.000 mass and valenz
RCORE = 1.500 outmost cutoff radius
RWIGS = 1.400; RWIGS = 0.741 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 627.112
DEXC = 0.000
RMAX = 1.529 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.514 radius for radial grids
RDEPT = 1.338 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -384.7179 2.0000
2 0 0.50 -18.5828 2.0000
2 1 0.50 -7.0898 3.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -18.5828119 23 1.200
0 -13.5018863 23 1.200
1 -7.0897853 23 1.500
1 9.5240782 23 1.500
2 -6.8029130 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE Pb_d 06Sep2000
VRHFIN =Pb:
LEXCH = PE
EATOM = 1661.6185 eV, 122.1255 Ry
TITEL = PAW_PBE Pb_d 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.200 partial core radius
POMASS = 207.200; ZVAL = 14.000 mass and valenz
RCORE = 2.500 outmost cutoff radius
RWIGS = 3.260; RWIGS = 1.725 wigner-seitz radius (au A)
ENMAX = 237.835; ENMIN = 178.376 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 391.914
DEXC = 0.000
RMAX = 2.565 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.643 radius for radial grids
RDEPT = 2.092 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -88091.8466 2.0000
2 0 0.50 -15753.4197 2.0000
2 1 1.50 -13508.1797 6.0000
3 0 0.50 -3781.7194 2.0000
3 1 1.50 -3138.2529 6.0000
3 2 2.50 -2483.2977 10.0000
4 0 0.50 -856.2895 2.0000
4 1 1.50 -645.4942 6.0000
4 2 2.50 -401.8768 10.0000
4 3 3.50 -132.9059 14.0000
5 0 0.50 -144.0950 2.0000
5 1 1.50 -85.7879 6.0000
5 2 2.50 -21.1769 10.0000
6 0 0.50 -12.0372 2.0000
6 1 1.50 -3.4971 2.0000
5 3 2.50 -2.7212 0.0000
Description
l E TYP RCUT TYP RCUT
2 -21.1768523 23 2.500
2 1.3605826 23 2.500
0 -12.0371562 23 2.500
0 13.6058260 23 2.500
1 -3.4971339 23 2.500
1 13.6058260 23 2.500
3 -1.3605826 7 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE I 08Apr2002
VRHFIN =I : s2p5
LEXCH = PE
EATOM = 315.8678 eV, 23.2156 Ry
TITEL = PAW_PBE I 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.200 partial core radius
POMASS = 126.904; ZVAL = 7.000 mass and valenz
RCORE = 2.300 outmost cutoff radius
RWIGS = 2.810; RWIGS = 1.487 wigner-seitz radius (au A)
ENMAX = 175.647; ENMIN = 131.735 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 370.139
DEXC = 0.000
RMAX = 2.359 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.392 radius for radial grids
RDEPT = 2.170 core radius for aug-charge
Atomic configuration
13 entries
n l j E occ.
1 0 0.50 -32976.3739 2.0000
2 0 0.50 -5094.5933 2.0000
2 1 1.50 -4572.0131 6.0000
3 0 0.50 -1028.2813 2.0000
3 1 1.50 -859.0250 6.0000
3 2 2.50 -605.7620 10.0000
4 0 0.50 -180.5540 2.0000
4 1 1.50 -127.5306 6.0000
4 2 2.50 -50.2720 10.0000
5 0 0.50 -17.4058 2.0000
5 1 0.50 -7.0851 5.0000
5 2 1.50 -7.0750 0.0000
4 3 2.50 -7.0750 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.4058016 23 2.300
0 -18.7663842 23 2.300
1 -7.0850686 23 2.300
1 -4.2150896 23 2.300
2 -7.0750295 23 2.300
3 -1.3605826 23 2.300
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You enforced a specific xc-type in the INCAR file, |
| a different type was found on the POTCAR file |
| I HOPE YOU KNOW, WHAT YOU ARE DOING |
| |
-----------------------------------------------------------------------------
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0076 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0138 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE Pb_d 06Sep2000 :
energy of atom 4 EATOM=-1661.6185
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE I 08Apr2002 :
energy of atom 5 EATOM= -315.8678
kinetic energy error for atom= 0.0009 (will be added to EATOM!!)
POSCAR: MA-Pb-I (Github)
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 14
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.903 1.000 0.996- 3 1.10 5 1.10 4 1.10 2 1.48
2 0.137 1.000 0.025- 6 1.04 7 1.04 8 1.05 1 1.48
3 0.865 1.000 0.826- 1 1.10
4 0.838 0.144 0.072- 1 1.10
5 0.838 0.857 0.072- 1 1.10
6 0.208 0.134 0.958- 2 1.04
7 0.207 0.865 0.958- 2 1.04
8 0.182 0.000 0.185- 2 1.05
9 0.476 0.500 0.476- 12 3.07 10 3.15 11 3.15 11 3.15 10 3.18 12 3.23
10 0.427 0.500 0.973- 9 3.15 9 3.18
11 0.436 0.000 0.507- 9 3.15 9 3.15
12 0.963 0.500 0.448- 9 3.07 9 3.23
LATTYP: Found a simple monoclinic cell.
ALAT = 6.2901201248
B/A-ratio = 0.9974197462
C/A-ratio = 1.4105278383
COS(beta) = -0.7044835581
Lattice vectors:
A1 = ( -6.2901201248, 0.0000000000, 0.0000000000)
A2 = ( -0.0000776940, -6.2738900180, 0.0000000000)
A3 = ( 6.2504525538, -0.0001537931, 6.2969150416)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The (compounded) configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
KPOINTS: Automatically generated mesh
k-points in reciprocal lattice
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 732 k-points in BZ NKDIM = 732 number of bands NBANDS= 76
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 110592
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 25940
dimension x,y,z NGX = 48 NGY = 48 NGZ = 48
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 96
support grid NGXF= 96 NGYF= 96 NGZF= 96
ions per type = 1 1 6 1 3
NGX,Y,Z is equivalent to a cutoff of 12.69, 12.72, 12.67 a.u.
NGXF,Y,Z is equivalent to a cutoff of 25.37, 25.44, 25.34 a.u.
I would recommend the setting:
dimension x,y,z NGX = 46 NGY = 46 NGZ = 46
SYSTEM = Name
POSCAR = MA-Pb-I (Github)
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 11 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = T non collinear calculations
LSORBIT = T spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 11.47 11.44 11.48*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 5; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-05 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 0 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
ROPT = 0.00000
Ionic relaxation
EDIFFG = -.5E-02 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.904E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 14.00 1.00207.20126.90
Ionic Valenz
ZVAL = 4.00 5.00 1.00 14.00 7.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00 -1.00 -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.01 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.01
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.33E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.71 139.75
Fermi-wavevector in a.u.,A,eV,Ry = 0.959306 1.812825 12.520994 0.920267
Thomas-Fermi vector in A = 2.088490
Write flags
LWAVE = T write WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 10 0 simple, 1 ext, 2 COOP (PROOUT)
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PS GGA type
LEXCH = 14 internal setting for exchange type
VOSKOWN= 0 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = 0.100 relaxation time in fs
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential remain constant during run
non collinear spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
no mixing
using additional bands 51
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
WARNING: stress and forces are not correct
(second derivative of E(xc) not defined)
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.01
--------------------------------------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 248.50
direct lattice vectors reciprocal lattice vectors
6.290120125 0.000000000 0.000000000 0.158979476 -0.000001969 0.001001495
0.000077694 6.273890018 0.000000000 0.000000000 0.159390744 0.000003893
-0.039667571 -0.000153793 6.296915042 0.000000000 0.000000000 0.158807923
length of vectors
6.290120125 6.273890018 6.297039986 0.158982630 0.159390744 0.158807923
k-points in units of 2pi/SCALE and weight: Automatically generated mesh
0.00000000 0.00000000 0.00000000 0.005
0.02649658 -0.00000033 0.00016692 0.005
0.05299316 -0.00000066 0.00033383 0.005
0.07948974 -0.00000098 0.00050075 0.005
-0.05299316 0.00000066 -0.00033383 0.005
-0.02649658 0.00000033 -0.00016692 0.005
0.00000000 0.02656512 0.00000065 0.005
0.02649658 0.02656480 0.00016756 0.005
0.05299316 0.02656447 0.00033448 0.005
0.07948974 0.02656414 0.00050140 0.005
-0.05299316 0.02656578 -0.00033318 0.005
-0.02649658 0.02656545 -0.00016627 0.005
0.00000000 0.05313025 0.00000130 0.005
0.02649658 0.05312992 0.00016821 0.005
0.05299316 0.05312959 0.00033513 0.005
0.07948974 0.05312926 0.00050205 0.005
-0.05299316 0.05313090 -0.00033253 0.005
-0.02649658 0.05313058 -0.00016562 0.005
0.00000000 0.07969537 0.00000195 0.005
0.02649658 0.07969504 0.00016886 0.005
0.05299316 0.07969472 0.00033578 0.005
0.07948974 0.07969439 0.00050269 0.005
-0.05299316 0.07969603 -0.00033189 0.005
-0.02649658 0.07969570 -0.00016497 0.005
0.00000000 -0.05313025 -0.00000130 0.005
0.02649658 -0.05313058 0.00016562 0.005
0.05299316 -0.05313090 0.00033253 0.005
0.07948974 -0.05313123 0.00049945 0.005
-0.05299316 -0.05312959 -0.00033513 0.005
-0.02649658 -0.05312992 -0.00016821 0.005
0.00000000 -0.02656512 -0.00000065 0.005
0.02649658 -0.02656545 0.00016627 0.005
0.05299316 -0.02656578 0.00033318 0.005
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0.08510637 0.50000000 0.08510637 0.000
0.08156031 0.50000000 0.08156031 0.000
0.07801419 0.50000000 0.07801419 0.000
0.07446808 0.50000000 0.07446808 0.000
0.07092199 0.50000000 0.07092199 0.000
0.06737590 0.50000000 0.06737590 0.000
0.06382981 0.50000000 0.06382981 0.000
0.06028369 0.50000000 0.06028369 0.000
0.05673757 0.50000000 0.05673757 0.000
0.05319151 0.50000000 0.05319151 0.000
0.04964539 0.50000000 0.04964539 0.000
0.04609931 0.50000000 0.04609931 0.000
0.04255319 0.50000000 0.04255319 0.000
0.03900707 0.50000000 0.03900707 0.000
0.03546101 0.50000000 0.03546101 0.000
0.03191489 0.50000000 0.03191489 0.000
0.02836880 0.50000000 0.02836880 0.000
0.02482268 0.50000000 0.02482268 0.000
0.02127662 0.50000000 0.02127662 0.000
0.01773050 0.50000000 0.01773050 0.000
0.01418439 0.50000000 0.01418439 0.000
0.01063830 0.50000000 0.01063830 0.000
0.00709221 0.50000000 0.00709221 0.000
0.00354612 0.50000000 0.00354612 0.000
0.00000000 0.50000000 0.00000000 0.000
0.00500000 0.50000000 0.00000000 0.000
0.01000000 0.50000000 0.00000000 0.000
0.01500000 0.50000000 0.00000000 0.000
0.02000000 0.50000000 0.00000000 0.000
0.02500000 0.50000000 0.00000000 0.000
0.03000000 0.50000000 0.00000000 0.000
0.03500000 0.50000000 0.00000000 0.000
0.04000000 0.50000000 0.00000000 0.000
0.04500000 0.50000000 0.00000000 0.000
0.05000000 0.50000000 0.00000000 0.000
0.05500000 0.50000000 0.00000000 0.000
0.06000000 0.50000000 0.00000000 0.000
0.06500000 0.50000000 0.00000000 0.000
0.07000000 0.50000000 0.00000000 0.000
0.07500000 0.50000000 0.00000000 0.000
0.08000000 0.50000000 0.00000000 0.000
0.08500000 0.50000000 0.00000000 0.000
0.09000000 0.50000000 0.00000000 0.000
0.09500000 0.50000000 0.00000000 0.000
0.09999999 0.50000000 0.00000000 0.000
0.10500000 0.50000000 0.00000000 0.000
0.11000000 0.50000000 0.00000000 0.000
0.11499999 0.50000000 0.00000000 0.000
0.12000000 0.50000000 0.00000000 0.000
0.12500000 0.50000000 0.00000000 0.000
0.13000000 0.50000000 0.00000000 0.000
0.13499999 0.50000000 0.00000000 0.000
0.14000000 0.50000000 0.00000000 0.000
0.14500000 0.50000000 0.00000000 0.000
0.14999999 0.50000000 0.00000000 0.000
0.15500000 0.50000000 0.00000000 0.000
0.16000000 0.50000000 0.00000000 0.000
0.16499999 0.50000000 0.00000000 0.000
0.17000000 0.50000000 0.00000000 0.000
0.17500000 0.50000000 0.00000000 0.000
0.17999999 0.50000000 0.00000000 0.000
0.18500000 0.50000000 0.00000000 0.000
0.19000000 0.50000000 0.00000000 0.000
0.19499999 0.50000000 0.00000000 0.000
0.19999999 0.50000000 0.00000000 0.000
0.20500000 0.50000000 0.00000000 0.000
0.20999999 0.50000000 0.00000000 0.000
0.21499999 0.50000000 0.00000000 0.000
0.22000000 0.50000000 0.00000000 0.000
0.22499999 0.50000000 0.00000000 0.000
0.22999999 0.50000000 0.00000000 0.000
0.23500000 0.50000000 0.00000000 0.000
0.23999999 0.50000000 0.00000000 0.000
0.24499999 0.50000000 0.00000000 0.000
0.25000000 0.50000000 0.00000000 0.000
0.25500000 0.50000000 0.00000000 0.000
0.25999999 0.50000000 0.00000000 0.000
0.26499999 0.50000000 0.00000000 0.000
0.26999998 0.50000000 0.00000000 0.000
0.27500001 0.50000000 0.00000000 0.000
0.28000000 0.50000000 0.00000000 0.000
0.28500000 0.50000000 0.00000000 0.000
0.28999999 0.50000000 0.00000000 0.000
0.29499999 0.50000000 0.00000000 0.000
0.29999998 0.50000000 0.00000000 0.000
0.30500001 0.50000000 0.00000000 0.000
0.31000000 0.50000000 0.00000000 0.000
0.31500000 0.50000000 0.00000000 0.000
0.31999999 0.50000000 0.00000000 0.000
0.32499999 0.50000000 0.00000000 0.000
0.32999998 0.50000000 0.00000000 0.000
0.33499998 0.50000000 0.00000000 0.000
0.34000000 0.50000000 0.00000000 0.000
0.34500000 0.50000000 0.00000000 0.000
0.34999999 0.50000000 0.00000000 0.000
0.35499999 0.50000000 0.00000000 0.000
0.35999998 0.50000000 0.00000000 0.000
0.36499998 0.50000000 0.00000000 0.000
0.37000000 0.50000000 0.00000000 0.000
0.37500000 0.50000000 0.00000000 0.000
0.38000000 0.50000000 0.00000000 0.000
0.38499999 0.50000000 0.00000000 0.000
0.38999999 0.50000000 0.00000000 0.000
0.39499998 0.50000000 0.00000000 0.000
0.39999998 0.50000000 0.00000000 0.000
0.40500000 0.50000000 0.00000000 0.000
0.41000000 0.50000000 0.00000000 0.000
0.41499999 0.50000000 0.00000000 0.000
0.41999999 0.50000000 0.00000000 0.000
0.42499998 0.50000000 0.00000000 0.000
0.42999998 0.50000000 0.00000000 0.000
0.43500000 0.50000000 0.00000000 0.000
0.44000000 0.50000000 0.00000000 0.000
0.44499999 0.50000000 0.00000000 0.000
0.44999999 0.50000000 0.00000000 0.000
0.45499998 0.50000000 0.00000000 0.000
0.45999998 0.50000000 0.00000000 0.000
0.46500000 0.50000000 0.00000000 0.000
0.47000000 0.50000000 0.00000000 0.000
0.47499999 0.50000000 0.00000000 0.000
0.47999999 0.50000000 0.00000000 0.000
0.48499998 0.50000000 0.00000000 0.000
0.48999998 0.50000000 0.00000000 0.000
0.49499997 0.50000000 0.00000000 0.000
0.50000000 0.50000000 0.00000000 0.000
0.50000000 0.50000000 0.00500000 0.000
0.50000000 0.50000000 0.01000000 0.000
0.50000000 0.50000000 0.01500000 0.000
0.50000000 0.50000000 0.02000000 0.000
0.50000000 0.50000000 0.02500000 0.000
0.50000000 0.50000000 0.03000000 0.000
0.50000000 0.50000000 0.03500000 0.000
0.50000000 0.50000000 0.04000000 0.000
0.50000000 0.50000000 0.04500000 0.000
0.50000000 0.50000000 0.05000000 0.000
0.50000000 0.50000000 0.05500000 0.000
0.50000000 0.50000000 0.06000000 0.000
0.50000000 0.50000000 0.06500000 0.000
0.50000000 0.50000000 0.07000000 0.000
0.50000000 0.50000000 0.07500000 0.000
0.50000000 0.50000000 0.08000000 0.000
0.50000000 0.50000000 0.08500000 0.000
0.50000000 0.50000000 0.09000000 0.000
0.50000000 0.50000000 0.09500000 0.000
0.50000000 0.50000000 0.09999999 0.000
0.50000000 0.50000000 0.10500000 0.000
0.50000000 0.50000000 0.11000000 0.000
0.50000000 0.50000000 0.11499999 0.000
0.50000000 0.50000000 0.12000000 0.000
0.50000000 0.50000000 0.12500000 0.000
0.50000000 0.50000000 0.13000000 0.000
0.50000000 0.50000000 0.13499999 0.000
0.50000000 0.50000000 0.14000000 0.000
0.50000000 0.50000000 0.14500000 0.000
0.50000000 0.50000000 0.14999999 0.000
0.50000000 0.50000000 0.15500000 0.000
0.50000000 0.50000000 0.16000000 0.000
0.50000000 0.50000000 0.16499999 0.000
0.50000000 0.50000000 0.17000000 0.000
0.50000000 0.50000000 0.17500000 0.000
0.50000000 0.50000000 0.17999999 0.000
0.50000000 0.50000000 0.18500000 0.000
0.50000000 0.50000000 0.19000000 0.000
0.50000000 0.50000000 0.19499999 0.000
0.50000000 0.50000000 0.19999999 0.000
0.50000000 0.50000000 0.20500000 0.000
0.50000000 0.50000000 0.20999999 0.000
0.50000000 0.50000000 0.21499999 0.000
0.50000000 0.50000000 0.22000000 0.000
0.50000000 0.50000000 0.22499999 0.000
0.50000000 0.50000000 0.22999999 0.000
0.50000000 0.50000000 0.23500000 0.000
0.50000000 0.50000000 0.23999999 0.000
0.50000000 0.50000000 0.24499999 0.000
0.50000000 0.50000000 0.25000000 0.000
0.50000000 0.50000000 0.25500000 0.000
0.50000000 0.50000000 0.25999999 0.000
0.50000000 0.50000000 0.26499999 0.000
0.50000000 0.50000000 0.26999998 0.000
0.50000000 0.50000000 0.27500001 0.000
0.50000000 0.50000000 0.28000000 0.000
0.50000000 0.50000000 0.28500000 0.000
0.50000000 0.50000000 0.28999999 0.000
0.50000000 0.50000000 0.29499999 0.000
0.50000000 0.50000000 0.29999998 0.000
0.50000000 0.50000000 0.30500001 0.000
0.50000000 0.50000000 0.31000000 0.000
0.50000000 0.50000000 0.31500000 0.000
0.50000000 0.50000000 0.31999999 0.000
0.50000000 0.50000000 0.32499999 0.000
0.50000000 0.50000000 0.32999998 0.000
0.50000000 0.50000000 0.33499998 0.000
0.50000000 0.50000000 0.34000000 0.000
0.50000000 0.50000000 0.34500000 0.000
0.50000000 0.50000000 0.34999999 0.000
0.50000000 0.50000000 0.35499999 0.000
0.50000000 0.50000000 0.35999998 0.000
0.50000000 0.50000000 0.36499998 0.000
0.50000000 0.50000000 0.37000000 0.000
0.50000000 0.50000000 0.37500000 0.000
0.50000000 0.50000000 0.38000000 0.000
0.50000000 0.50000000 0.38499999 0.000
0.50000000 0.50000000 0.38999999 0.000
0.50000000 0.50000000 0.39499998 0.000
0.50000000 0.50000000 0.39999998 0.000
0.50000000 0.50000000 0.40500000 0.000
0.50000000 0.50000000 0.41000000 0.000
0.50000000 0.50000000 0.41499999 0.000
0.50000000 0.50000000 0.41999999 0.000
0.50000000 0.50000000 0.42499998 0.000
0.50000000 0.50000000 0.42999998 0.000
0.50000000 0.50000000 0.43500000 0.000
0.50000000 0.50000000 0.44000000 0.000
0.50000000 0.50000000 0.44499999 0.000
0.50000000 0.50000000 0.44999999 0.000
0.50000000 0.50000000 0.45499998 0.000
0.50000000 0.50000000 0.45999998 0.000
0.50000000 0.50000000 0.46500000 0.000
0.50000000 0.50000000 0.47000000 0.000
0.50000000 0.50000000 0.47499999 0.000
0.50000000 0.50000000 0.47999999 0.000
0.50000000 0.50000000 0.48499998 0.000
0.50000000 0.50000000 0.48999998 0.000
0.50000000 0.50000000 0.49499997 0.000
0.50000000 0.50000000 0.50000000 0.000
position of ions in fractional coordinates (direct lattice)
0.90278000 0.99996299 0.99633503
0.13658300 0.99982703 0.02487800
0.86450797 0.99971300 0.82573497
0.83779401 0.14375700 0.07192800
0.83758902 0.85651600 0.07238300
0.20758800 0.13427401 0.95813400
0.20739301 0.86506301 0.95849699
0.18201301 0.00000300 0.18535300
0.47617099 0.50003099 0.47564700
0.42680299 0.49988300 0.97260898
0.43586001 0.00004500 0.50654203
0.96289802 0.50022697 0.44774699
position of ions in cartesian coordinates (Angst):
5.63915012 6.27350457 6.27383704
0.85821431 6.27280098 0.15665466
5.40518177 6.27196244 5.19958297
5.26698290 0.90190455 0.45292452
5.26573087 5.37367608 0.45578961
1.26775705 0.84227299 6.03328837
1.26657288 5.42716279 6.03557410
1.13753116 -0.00000968 1.16715207
2.97634380 3.13706631 2.99510876
2.64609990 3.13606136 6.12443614
2.72151852 0.00020442 3.18965211
6.03902202 3.13830016 2.81942477
Euler angles ALPHA= 0.0000000 BETA= 0.0000000
transformation matrix from SAXIS to cartesian coordinates
---------------------------------------------------------
1.0000000 m_x 0.0000000 m_y 0.0000000 m_z
0.0000000 m_x 1.0000000 m_y 0.0000000 m_z
0.0000000 m_x 0.0000000 m_y 1.0000000 m_z
transformation matrix from cartesian coordinates to SAXIS
---------------------------------------------------------
1.0000000 m_x 0.0000000 m_y 0.0000000 m_z
0.0000000 m_x 1.0000000 m_y 0.0000000 m_z
0.0000000 m_x 0.0000000 m_y 1.0000000 m_z
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 12658
k-point 2 : 0.1667 0.0000 0.0000 plane waves: 12656
k-point 3 : 0.3333 0.0000 0.0000 plane waves: 12660
k-point 4 : 0.5000 0.0000 0.0000 plane waves: 12684
k-point 5 : -0.3333 0.0000 0.0000 plane waves: 12660
k-point 6 : -0.1667 0.0000 0.0000 plane waves: 12656
k-point 7 : 0.0000 0.1667 0.0000 plane waves: 12656
k-point 8 : 0.1667 0.1667 0.0000 plane waves: 12634
k-point 9 : 0.3333 0.1667 0.0000 plane waves: 12630
k-point 10 : 0.5000 0.1667 0.0000 plane waves: 12628
k-point 11 : -0.3333 0.1667 0.0000 plane waves: 12630
k-point 12 : -0.1667 0.1667 0.0000 plane waves: 12634
k-point 13 : 0.0000 0.3333 0.0000 plane waves: 12654
k-point 14 : 0.1667 0.3333 0.0000 plane waves: 12630
k-point 15 : 0.3333 0.3333 0.0000 plane waves: 12602
k-point 16 : 0.5000 0.3333 0.0000 plane waves: 12596
k-point 17 : -0.3333 0.3333 0.0000 plane waves: 12602
k-point 18 : -0.1667 0.3333 0.0000 plane waves: 12630
k-point 19 : 0.0000 0.5000 0.0000 plane waves: 12716
k-point 20 : 0.1667 0.5000 0.0000 plane waves: 12632
k-point 21 : 0.3333 0.5000 0.0000 plane waves: 12596
k-point 22 : 0.5000 0.5000 0.0000 plane waves: 12544
k-point 23 : -0.3333 0.5000 0.0000 plane waves: 12596
k-point 24 : -0.1667 0.5000 0.0000 plane waves: 12632
k-point 25 : 0.0000-0.3333 0.0000 plane waves: 12654
k-point 26 : 0.1667-0.3333 0.0000 plane waves: 12630
k-point 27 : 0.3333-0.3333 0.0000 plane waves: 12602
k-point 28 : 0.5000-0.3333 0.0000 plane waves: 12596
k-point 29 : -0.3333-0.3333 0.0000 plane waves: 12602
k-point 30 : -0.1667-0.3333 0.0000 plane waves: 12630
k-point 31 : 0.0000-0.1667 0.0000 plane waves: 12656
k-point 32 : 0.1667-0.1667 0.0000 plane waves: 12634
k-point 33 : 0.3333-0.1667 0.0000 plane waves: 12630
k-point 34 : 0.5000-0.1667 0.0000 plane waves: 12628
k-point 35 : -0.3333-0.1667 0.0000 plane waves: 12630
k-point 36 : -0.1667-0.1667 0.0000 plane waves: 12634
k-point 37 : 0.0000 0.0000 0.1667 plane waves: 12652
k-point 38 : 0.1667 0.0000 0.1667 plane waves: 12636
k-point 39 : 0.3333 0.0000 0.1667 plane waves: 12640
k-point 40 : 0.5000 0.0000 0.1667 plane waves: 12632
k-point 41 : -0.3333 0.0000 0.1667 plane waves: 12622
k-point 42 : -0.1667 0.0000 0.1667 plane waves: 12616
k-point 43 : 0.0000 0.1667 0.1667 plane waves: 12630
k-point 44 : 0.1667 0.1667 0.1667 plane waves: 12642
k-point 45 : 0.3333 0.1667 0.1667 plane waves: 12636
k-point 46 : 0.5000 0.1667 0.1667 plane waves: 12600
k-point 47 : -0.3333 0.1667 0.1667 plane waves: 12634
k-point 48 : -0.1667 0.1667 0.1667 plane waves: 12662
k-point 49 : 0.0000 0.3333 0.1667 plane waves: 12630
k-point 50 : 0.1667 0.3333 0.1667 plane waves: 12622
k-point 51 : 0.3333 0.3333 0.1667 plane waves: 12608
k-point 52 : 0.5000 0.3333 0.1667 plane waves: 12608
k-point 53 : -0.3333 0.3333 0.1667 plane waves: 12614
k-point 54 : -0.1667 0.3333 0.1667 plane waves: 12622
k-point 55 : 0.0000 0.5000 0.1667 plane waves: 12616
k-point 56 : 0.1667 0.5000 0.1667 plane waves: 12610
k-point 57 : 0.3333 0.5000 0.1667 plane waves: 12632
k-point 58 : 0.5000 0.5000 0.1667 plane waves: 12600
k-point 59 : -0.3333 0.5000 0.1667 plane waves: 12594
k-point 60 : -0.1667 0.5000 0.1667 plane waves: 12612
k-point 61 : 0.0000-0.3333 0.1667 plane waves: 12630
k-point 62 : 0.1667-0.3333 0.1667 plane waves: 12622
k-point 63 : 0.3333-0.3333 0.1667 plane waves: 12608
k-point 64 : 0.5000-0.3333 0.1667 plane waves: 12608
k-point 65 : -0.3333-0.3333 0.1667 plane waves: 12612
k-point 66 : -0.1667-0.3333 0.1667 plane waves: 12622
k-point 67 : 0.0000-0.1667 0.1667 plane waves: 12628
k-point 68 : 0.1667-0.1667 0.1667 plane waves: 12642
k-point 69 : 0.3333-0.1667 0.1667 plane waves: 12636
k-point 70 : 0.5000-0.1667 0.1667 plane waves: 12600
k-point 71 : -0.3333-0.1667 0.1667 plane waves: 12634
k-point 72 : -0.1667-0.1667 0.1667 plane waves: 12662
k-point 73 : 0.0000 0.0000 0.3333 plane waves: 12646
k-point 74 : 0.1667 0.0000 0.3333 plane waves: 12638
k-point 75 : 0.3333 0.0000 0.3333 plane waves: 12600
k-point 76 : 0.5000 0.0000 0.3333 plane waves: 12602
k-point 77 : -0.3333 0.0000 0.3333 plane waves: 12612
k-point 78 : -0.1667 0.0000 0.3333 plane waves: 12620
k-point 79 : 0.0000 0.1667 0.3333 plane waves: 12626
k-point 80 : 0.1667 0.1667 0.3333 plane waves: 12640
k-point 81 : 0.3333 0.1667 0.3333 plane waves: 12618
k-point 82 : 0.5000 0.1667 0.3333 plane waves: 12614
k-point 83 : -0.3333 0.1667 0.3333 plane waves: 12606
k-point 84 : -0.1667 0.1667 0.3333 plane waves: 12644
k-point 85 : 0.0000 0.3333 0.3333 plane waves: 12602
k-point 86 : 0.1667 0.3333 0.3333 plane waves: 12610
k-point 87 : 0.3333 0.3333 0.3333 plane waves: 12632
k-point 88 : 0.5000 0.3333 0.3333 plane waves: 12592
k-point 89 : -0.3333 0.3333 0.3333 plane waves: 12594
k-point 90 : -0.1667 0.3333 0.3333 plane waves: 12596
k-point 91 : 0.0000 0.5000 0.3333 plane waves: 12596
k-point 92 : 0.1667 0.5000 0.3333 plane waves: 12636
k-point 93 : 0.3333 0.5000 0.3333 plane waves: 12600
k-point 94 : 0.5000 0.5000 0.3333 plane waves: 12556
k-point 95 : -0.3333 0.5000 0.3333 plane waves: 12596
k-point 96 : -0.1667 0.5000 0.3333 plane waves: 12600
k-point 97 : 0.0000-0.3333 0.3333 plane waves: 12602
k-point 98 : 0.1667-0.3333 0.3333 plane waves: 12610
k-point 99 : 0.3333-0.3333 0.3333 plane waves: 12632
k-point ** : 0.5000-0.3333 0.3333 plane waves: 12592
k-point ** : -0.3333-0.3333 0.3333 plane waves: 12594
k-point ** : -0.1667-0.3333 0.3333 plane waves: 12598
k-point ** : 0.0000-0.1667 0.3333 plane waves: 12626
k-point ** : 0.1667-0.1667 0.3333 plane waves: 12640
k-point ** : 0.3333-0.1667 0.3333 plane waves: 12618
k-point ** : 0.5000-0.1667 0.3333 plane waves: 12614
k-point ** : -0.3333-0.1667 0.3333 plane waves: 12606
k-point ** : -0.1667-0.1667 0.3333 plane waves: 12642
k-point ** : 0.0000 0.0000 0.5000 plane waves: 12668
k-point ** : 0.1667 0.0000 0.5000 plane waves: 12624
k-point ** : 0.3333 0.0000 0.5000 plane waves: 12596
k-point ** : 0.5000 0.0000 0.5000 plane waves: 12544
k-point ** : -0.3333 0.0000 0.5000 plane waves: 12596
k-point ** : -0.1667 0.0000 0.5000 plane waves: 12624
k-point ** : 0.0000 0.1667 0.5000 plane waves: 12620
k-point ** : 0.1667 0.1667 0.5000 plane waves: 12612
k-point ** : 0.3333 0.1667 0.5000 plane waves: 12604
k-point ** : 0.5000 0.1667 0.5000 plane waves: 12608
k-point ** : -0.3333 0.1667 0.5000 plane waves: 12604
k-point ** : -0.1667 0.1667 0.5000 plane waves: 12610
k-point ** : 0.0000 0.3333 0.5000 plane waves: 12596
k-point ** : 0.1667 0.3333 0.5000 plane waves: 12608
k-point ** : 0.3333 0.3333 0.5000 plane waves: 12582
k-point ** : 0.5000 0.3333 0.5000 plane waves: 12540
k-point ** : -0.3333 0.3333 0.5000 plane waves: 12586
k-point ** : -0.1667 0.3333 0.5000 plane waves: 12608
k-point ** : 0.0000 0.5000 0.5000 plane waves: 12552
k-point ** : 0.1667 0.5000 0.5000 plane waves: 12600
k-point ** : 0.3333 0.5000 0.5000 plane waves: 12564
k-point ** : 0.5000 0.5000 0.5000 plane waves: 12544
k-point ** : -0.3333 0.5000 0.5000 plane waves: 12564
k-point ** : -0.1667 0.5000 0.5000 plane waves: 12600
k-point ** : 0.0000-0.3333 0.5000 plane waves: 12596
k-point ** : 0.1667-0.3333 0.5000 plane waves: 12608
k-point ** : 0.3333-0.3333 0.5000 plane waves: 12586
k-point ** : 0.5000-0.3333 0.5000 plane waves: 12540
k-point ** : -0.3333-0.3333 0.5000 plane waves: 12582
k-point ** : -0.1667-0.3333 0.5000 plane waves: 12608
k-point ** : 0.0000-0.1667 0.5000 plane waves: 12620
k-point ** : 0.1667-0.1667 0.5000 plane waves: 12610
k-point ** : 0.3333-0.1667 0.5000 plane waves: 12604
k-point ** : 0.5000-0.1667 0.5000 plane waves: 12608
k-point ** : -0.3333-0.1667 0.5000 plane waves: 12604
k-point ** : -0.1667-0.1667 0.5000 plane waves: 12612
k-point ** : 0.0000 0.0000-0.3333 plane waves: 12646
k-point ** : 0.1667 0.0000-0.3333 plane waves: 12620
k-point ** : 0.3333 0.0000-0.3333 plane waves: 12612
k-point ** : 0.5000 0.0000-0.3333 plane waves: 12602
k-point ** : -0.3333 0.0000-0.3333 plane waves: 12600
k-point ** : -0.1667 0.0000-0.3333 plane waves: 12638
k-point ** : 0.0000 0.1667-0.3333 plane waves: 12626
k-point ** : 0.1667 0.1667-0.3333 plane waves: 12642
k-point ** : 0.3333 0.1667-0.3333 plane waves: 12606
k-point ** : 0.5000 0.1667-0.3333 plane waves: 12614
k-point ** : -0.3333 0.1667-0.3333 plane waves: 12618
k-point ** : -0.1667 0.1667-0.3333 plane waves: 12640
k-point ** : 0.0000 0.3333-0.3333 plane waves: 12602
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k-point ** : 0.1028 0.5000 0.1028 plane waves: 12652
k-point ** : 0.0993 0.5000 0.0993 plane waves: 12652
k-point ** : 0.0957 0.5000 0.0957 plane waves: 12660
k-point ** : 0.0922 0.5000 0.0922 plane waves: 12660
k-point ** : 0.0887 0.5000 0.0887 plane waves: 12668
k-point ** : 0.0851 0.5000 0.0851 plane waves: 12668
k-point ** : 0.0816 0.5000 0.0816 plane waves: 12666
k-point ** : 0.0780 0.5000 0.0780 plane waves: 12664
k-point ** : 0.0745 0.5000 0.0745 plane waves: 12672
k-point ** : 0.0709 0.5000 0.0709 plane waves: 12672
k-point ** : 0.0674 0.5000 0.0674 plane waves: 12672
k-point ** : 0.0638 0.5000 0.0638 plane waves: 12676
k-point ** : 0.0603 0.5000 0.0603 plane waves: 12676
k-point ** : 0.0567 0.5000 0.0567 plane waves: 12676
k-point ** : 0.0532 0.5000 0.0532 plane waves: 12690
k-point ** : 0.0496 0.5000 0.0496 plane waves: 12700
k-point ** : 0.0461 0.5000 0.0461 plane waves: 12692
k-point ** : 0.0426 0.5000 0.0426 plane waves: 12698
k-point ** : 0.0390 0.5000 0.0390 plane waves: 12700
k-point ** : 0.0355 0.5000 0.0355 plane waves: 12704
k-point ** : 0.0319 0.5000 0.0319 plane waves: 12708
k-point ** : 0.0284 0.5000 0.0284 plane waves: 12712
k-point ** : 0.0248 0.5000 0.0248 plane waves: 12720
k-point ** : 0.0213 0.5000 0.0213 plane waves: 12720
k-point ** : 0.0177 0.5000 0.0177 plane waves: 12732
k-point ** : 0.0142 0.5000 0.0142 plane waves: 12728
k-point ** : 0.0106 0.5000 0.0106 plane waves: 12724
k-point ** : 0.0071 0.5000 0.0071 plane waves: 12732
k-point ** : 0.0035 0.5000 0.0035 plane waves: 12724
k-point ** : 0.0000 0.5000 0.0000 plane waves: 12716
k-point ** : 0.0050 0.5000 0.0000 plane waves: 12724
k-point ** : 0.0100 0.5000 0.0000 plane waves: 12716
k-point ** : 0.0150 0.5000 0.0000 plane waves: 12716
k-point ** : 0.0200 0.5000 0.0000 plane waves: 12720
k-point ** : 0.0250 0.5000 0.0000 plane waves: 12720
k-point ** : 0.0300 0.5000 0.0000 plane waves: 12720
k-point ** : 0.0350 0.5000 0.0000 plane waves: 12724
k-point ** : 0.0400 0.5000 0.0000 plane waves: 12708
k-point ** : 0.0450 0.5000 0.0000 plane waves: 12708
k-point ** : 0.0500 0.5000 0.0000 plane waves: 12700
k-point ** : 0.0550 0.5000 0.0000 plane waves: 12692
k-point ** : 0.0600 0.5000 0.0000 plane waves: 12688
k-point ** : 0.0650 0.5000 0.0000 plane waves: 12688
k-point ** : 0.0700 0.5000 0.0000 plane waves: 12684
k-point ** : 0.0750 0.5000 0.0000 plane waves: 12696
k-point ** : 0.0800 0.5000 0.0000 plane waves: 12690
k-point ** : 0.0850 0.5000 0.0000 plane waves: 12688
k-point ** : 0.0900 0.5000 0.0000 plane waves: 12680
k-point ** : 0.0950 0.5000 0.0000 plane waves: 12676
k-point ** : 0.1000 0.5000 0.0000 plane waves: 12680
k-point ** : 0.1050 0.5000 0.0000 plane waves: 12674
k-point ** : 0.1100 0.5000 0.0000 plane waves: 12664
k-point ** : 0.1150 0.5000 0.0000 plane waves: 12660
k-point ** : 0.1200 0.5000 0.0000 plane waves: 12660
k-point ** : 0.1250 0.5000 0.0000 plane waves: 12660
k-point ** : 0.1300 0.5000 0.0000 plane waves: 12656
k-point ** : 0.1350 0.5000 0.0000 plane waves: 12664
k-point ** : 0.1400 0.5000 0.0000 plane waves: 12648
k-point ** : 0.1450 0.5000 0.0000 plane waves: 12648
k-point ** : 0.1500 0.5000 0.0000 plane waves: 12652
k-point ** : 0.1550 0.5000 0.0000 plane waves: 12640
k-point ** : 0.1600 0.5000 0.0000 plane waves: 12636
k-point ** : 0.1650 0.5000 0.0000 plane waves: 12632
k-point ** : 0.1700 0.5000 0.0000 plane waves: 12636
k-point ** : 0.1750 0.5000 0.0000 plane waves: 12636
k-point ** : 0.1800 0.5000 0.0000 plane waves: 12628
k-point ** : 0.1850 0.5000 0.0000 plane waves: 12620
k-point ** : 0.1900 0.5000 0.0000 plane waves: 12620
k-point ** : 0.1950 0.5000 0.0000 plane waves: 12612
k-point ** : 0.2000 0.5000 0.0000 plane waves: 12620
k-point ** : 0.2050 0.5000 0.0000 plane waves: 12612
k-point ** : 0.2100 0.5000 0.0000 plane waves: 12608
k-point ** : 0.2150 0.5000 0.0000 plane waves: 12600
k-point ** : 0.2200 0.5000 0.0000 plane waves: 12608
k-point ** : 0.2250 0.5000 0.0000 plane waves: 12608
k-point ** : 0.2300 0.5000 0.0000 plane waves: 12608
k-point ** : 0.2350 0.5000 0.0000 plane waves: 12608
k-point ** : 0.2400 0.5000 0.0000 plane waves: 12612
k-point ** : 0.2450 0.5000 0.0000 plane waves: 12616
k-point ** : 0.2500 0.5000 0.0000 plane waves: 12612
k-point ** : 0.2550 0.5000 0.0000 plane waves: 12600
k-point ** : 0.2600 0.5000 0.0000 plane waves: 12604
k-point ** : 0.2650 0.5000 0.0000 plane waves: 12600
k-point ** : 0.2700 0.5000 0.0000 plane waves: 12600
k-point ** : 0.2750 0.5000 0.0000 plane waves: 12600
k-point ** : 0.2800 0.5000 0.0000 plane waves: 12604
k-point ** : 0.2850 0.5000 0.0000 plane waves: 12600
k-point ** : 0.2900 0.5000 0.0000 plane waves: 12604
k-point ** : 0.2950 0.5000 0.0000 plane waves: 12600
k-point ** : 0.3000 0.5000 0.0000 plane waves: 12600
k-point ** : 0.3050 0.5000 0.0000 plane waves: 12604
k-point ** : 0.3100 0.5000 0.0000 plane waves: 12608
k-point ** : 0.3150 0.5000 0.0000 plane waves: 12604
k-point ** : 0.3200 0.5000 0.0000 plane waves: 12588
k-point ** : 0.3250 0.5000 0.0000 plane waves: 12592
k-point ** : 0.3300 0.5000 0.0000 plane waves: 12596
k-point ** : 0.3350 0.5000 0.0000 plane waves: 12596
k-point ** : 0.3400 0.5000 0.0000 plane waves: 12594
k-point ** : 0.3450 0.5000 0.0000 plane waves: 12592
k-point ** : 0.3500 0.5000 0.0000 plane waves: 12592
k-point ** : 0.3550 0.5000 0.0000 plane waves: 12592
k-point ** : 0.3600 0.5000 0.0000 plane waves: 12592
k-point ** : 0.3650 0.5000 0.0000 plane waves: 12594
k-point ** : 0.3700 0.5000 0.0000 plane waves: 12584
k-point ** : 0.3750 0.5000 0.0000 plane waves: 12584
k-point ** : 0.3800 0.5000 0.0000 plane waves: 12588
k-point ** : 0.3850 0.5000 0.0000 plane waves: 12594
k-point ** : 0.3900 0.5000 0.0000 plane waves: 12582
k-point ** : 0.3950 0.5000 0.0000 plane waves: 12588
k-point ** : 0.4000 0.5000 0.0000 plane waves: 12588
k-point ** : 0.4050 0.5000 0.0000 plane waves: 12584
k-point ** : 0.4100 0.5000 0.0000 plane waves: 12584
k-point ** : 0.4150 0.5000 0.0000 plane waves: 12576
k-point ** : 0.4200 0.5000 0.0000 plane waves: 12572
k-point ** : 0.4250 0.5000 0.0000 plane waves: 12576
k-point ** : 0.4300 0.5000 0.0000 plane waves: 12572
k-point ** : 0.4350 0.5000 0.0000 plane waves: 12570
k-point ** : 0.4400 0.5000 0.0000 plane waves: 12564
k-point ** : 0.4450 0.5000 0.0000 plane waves: 12558
k-point ** : 0.4500 0.5000 0.0000 plane waves: 12552
k-point ** : 0.4550 0.5000 0.0000 plane waves: 12556
k-point ** : 0.4600 0.5000 0.0000 plane waves: 12556
k-point ** : 0.4650 0.5000 0.0000 plane waves: 12556
k-point ** : 0.4700 0.5000 0.0000 plane waves: 12556
k-point ** : 0.4750 0.5000 0.0000 plane waves: 12556
k-point ** : 0.4800 0.5000 0.0000 plane waves: 12552
k-point ** : 0.4850 0.5000 0.0000 plane waves: 12556
k-point ** : 0.4900 0.5000 0.0000 plane waves: 12546
k-point ** : 0.4950 0.5000 0.0000 plane waves: 12540
k-point ** : 0.5000 0.5000 0.0000 plane waves: 12544
k-point ** : 0.5000 0.5000 0.0050 plane waves: 12548
k-point ** : 0.5000 0.5000 0.0100 plane waves: 12552
k-point ** : 0.5000 0.5000 0.0150 plane waves: 12556
k-point ** : 0.5000 0.5000 0.0200 plane waves: 12560
k-point ** : 0.5000 0.5000 0.0250 plane waves: 12562
k-point ** : 0.5000 0.5000 0.0300 plane waves: 12564
k-point ** : 0.5000 0.5000 0.0350 plane waves: 12560
k-point ** : 0.5000 0.5000 0.0400 plane waves: 12560
k-point ** : 0.5000 0.5000 0.0450 plane waves: 12556
k-point ** : 0.5000 0.5000 0.0500 plane waves: 12560
k-point ** : 0.5000 0.5000 0.0550 plane waves: 12552
k-point ** : 0.5000 0.5000 0.0600 plane waves: 12560
k-point ** : 0.5000 0.5000 0.0650 plane waves: 12560
k-point ** : 0.5000 0.5000 0.0700 plane waves: 12576
k-point ** : 0.5000 0.5000 0.0750 plane waves: 12580
k-point ** : 0.5000 0.5000 0.0800 plane waves: 12580
k-point ** : 0.5000 0.5000 0.0850 plane waves: 12584
k-point ** : 0.5000 0.5000 0.0900 plane waves: 12584
k-point ** : 0.5000 0.5000 0.0950 plane waves: 12580
k-point ** : 0.5000 0.5000 0.1000 plane waves: 12584
k-point ** : 0.5000 0.5000 0.1050 plane waves: 12592
k-point ** : 0.5000 0.5000 0.1100 plane waves: 12596
k-point ** : 0.5000 0.5000 0.1150 plane waves: 12600
k-point ** : 0.5000 0.5000 0.1200 plane waves: 12596
k-point ** : 0.5000 0.5000 0.1250 plane waves: 12596
k-point ** : 0.5000 0.5000 0.1300 plane waves: 12588
k-point ** : 0.5000 0.5000 0.1350 plane waves: 12592
k-point ** : 0.5000 0.5000 0.1400 plane waves: 12596
k-point ** : 0.5000 0.5000 0.1450 plane waves: 12600
k-point ** : 0.5000 0.5000 0.1500 plane waves: 12604
k-point ** : 0.5000 0.5000 0.1550 plane waves: 12604
k-point ** : 0.5000 0.5000 0.1600 plane waves: 12600
k-point ** : 0.5000 0.5000 0.1650 plane waves: 12600
k-point ** : 0.5000 0.5000 0.1700 plane waves: 12600
k-point ** : 0.5000 0.5000 0.1750 plane waves: 12600
k-point ** : 0.5000 0.5000 0.1800 plane waves: 12604
k-point ** : 0.5000 0.5000 0.1850 plane waves: 12612
k-point ** : 0.5000 0.5000 0.1900 plane waves: 12608
k-point ** : 0.5000 0.5000 0.1950 plane waves: 12614
k-point ** : 0.5000 0.5000 0.2000 plane waves: 12608
k-point ** : 0.5000 0.5000 0.2050 plane waves: 12612
k-point ** : 0.5000 0.5000 0.2100 plane waves: 12610
k-point ** : 0.5000 0.5000 0.2150 plane waves: 12612
k-point ** : 0.5000 0.5000 0.2200 plane waves: 12612
k-point ** : 0.5000 0.5000 0.2250 plane waves: 12612
k-point ** : 0.5000 0.5000 0.2300 plane waves: 12604
k-point ** : 0.5000 0.5000 0.2350 plane waves: 12608
k-point ** : 0.5000 0.5000 0.2400 plane waves: 12602
k-point ** : 0.5000 0.5000 0.2450 plane waves: 12600
k-point ** : 0.5000 0.5000 0.2500 plane waves: 12604
k-point ** : 0.5000 0.5000 0.2550 plane waves: 12600
k-point ** : 0.5000 0.5000 0.2600 plane waves: 12608
k-point ** : 0.5000 0.5000 0.2650 plane waves: 12608
k-point ** : 0.5000 0.5000 0.2700 plane waves: 12602
k-point ** : 0.5000 0.5000 0.2750 plane waves: 12600
k-point ** : 0.5000 0.5000 0.2800 plane waves: 12600
k-point ** : 0.5000 0.5000 0.2850 plane waves: 12600
k-point ** : 0.5000 0.5000 0.2900 plane waves: 12592
k-point ** : 0.5000 0.5000 0.2950 plane waves: 12588
k-point ** : 0.5000 0.5000 0.3000 plane waves: 12578
k-point ** : 0.5000 0.5000 0.3050 plane waves: 12580
k-point ** : 0.5000 0.5000 0.3100 plane waves: 12576
k-point ** : 0.5000 0.5000 0.3150 plane waves: 12578
k-point ** : 0.5000 0.5000 0.3200 plane waves: 12572
k-point ** : 0.5000 0.5000 0.3250 plane waves: 12568
k-point ** : 0.5000 0.5000 0.3300 plane waves: 12560
k-point ** : 0.5000 0.5000 0.3350 plane waves: 12556
k-point ** : 0.5000 0.5000 0.3400 plane waves: 12564
k-point ** : 0.5000 0.5000 0.3450 plane waves: 12576
k-point ** : 0.5000 0.5000 0.3500 plane waves: 12580
k-point ** : 0.5000 0.5000 0.3550 plane waves: 12572
k-point ** : 0.5000 0.5000 0.3600 plane waves: 12578
k-point ** : 0.5000 0.5000 0.3650 plane waves: 12580
k-point ** : 0.5000 0.5000 0.3700 plane waves: 12576
k-point ** : 0.5000 0.5000 0.3750 plane waves: 12560
k-point ** : 0.5000 0.5000 0.3800 plane waves: 12550
k-point ** : 0.5000 0.5000 0.3850 plane waves: 12548
k-point ** : 0.5000 0.5000 0.3900 plane waves: 12552
k-point ** : 0.5000 0.5000 0.3950 plane waves: 12544
k-point ** : 0.5000 0.5000 0.4000 plane waves: 12552
k-point ** : 0.5000 0.5000 0.4050 plane waves: 12548
k-point ** : 0.5000 0.5000 0.4100 plane waves: 12544
k-point ** : 0.5000 0.5000 0.4150 plane waves: 12542
k-point ** : 0.5000 0.5000 0.4200 plane waves: 12544
k-point ** : 0.5000 0.5000 0.4250 plane waves: 12544
k-point ** : 0.5000 0.5000 0.4300 plane waves: 12548
k-point ** : 0.5000 0.5000 0.4350 plane waves: 12536
k-point ** : 0.5000 0.5000 0.4400 plane waves: 12528
k-point ** : 0.5000 0.5000 0.4450 plane waves: 12528
k-point ** : 0.5000 0.5000 0.4500 plane waves: 12524
k-point ** : 0.5000 0.5000 0.4550 plane waves: 12532
k-point ** : 0.5000 0.5000 0.4600 plane waves: 12526
k-point ** : 0.5000 0.5000 0.4650 plane waves: 12520
k-point ** : 0.5000 0.5000 0.4700 plane waves: 12520
k-point ** : 0.5000 0.5000 0.4750 plane waves: 12524
k-point ** : 0.5000 0.5000 0.4800 plane waves: 12528
k-point ** : 0.5000 0.5000 0.4850 plane waves: 12536
k-point ** : 0.5000 0.5000 0.4900 plane waves: 12536
k-point ** : 0.5000 0.5000 0.4950 plane waves: 12544
k-point ** : 0.5000 0.5000 0.5000 plane waves: 12544
maximum and minimum number of plane-waves per node : 580 478
maximum number of plane-waves: 12732
maximum index in each direction:
IXMAX= 11 IYMAX= 11 IZMAX= 11
IXMIN= -11 IYMIN= -11 IZMIN= -11
NGX is ok and might be reduce to 46
NGY is ok and might be reduce to 46
NGZ is ok and might be reduce to 46
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP on root node 719717. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 147097. kBytes
fftplans : 2626. kBytes
grid : 11206. kBytes
one-center: 62. kBytes
wavefun : 528726. kBytes
INWAV: cpu time 0.0000: real time 0.0000
initial charge density was supplied:
number of electron 49.9999995 magnetization -0.0000114 -0.0000113 -0.0000114
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1007 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.282
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD executed in parallel
FEWALD: cpu time 0.0000: real time 0.0015
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.1000: real time 0.1025
SETDIJ: cpu time 0.0160: real time 0.0157
EDDAV: cpu time 144.9051: real time 144.9957
DOS: cpu time 0.0800: real time 0.0814
--------------------------------------------
LOOP: cpu time 145.1051: real time 145.2344
eigenvalue-minimisations :111360
total energy-change (2. order) : 0.3576421E+03 (-0.1962273E+04)
number of electron 49.9999995 magnetization -0.0000114 -0.0000113 -0.0000114
augmentation part 49.9999995 magnetization -0.0000114 -0.0000113 -0.0000114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1053.53361754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.36167505
PAW double counting = 3829.96499847 -3737.24079709
entropy T*S EENTRO = -0.00008162
eigenvalues EBANDS = 67.34778253
atomic energy EATOM = 3093.59820730
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 357.64210955 eV
energy without entropy = 357.64219117 energy(sigma->0) = 357.64215036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 160.6620: real time 160.7619
DOS: cpu time 0.0440: real time 0.0457
--------------------------------------------
LOOP: cpu time 160.7100: real time 160.8154
eigenvalue-minimisations :128092
total energy-change (2. order) :-0.3602240E+03 (-0.3385651E+03)
number of electron 49.9999995 magnetization -0.0000114 -0.0000113 -0.0000114
augmentation part 49.9999995 magnetization -0.0000114 -0.0000113 -0.0000114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1053.53361754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.36167505
PAW double counting = 3829.96499847 -3737.24079709
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -292.87634457
atomic energy EATOM = 3093.59820730
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.58193594 eV
energy without entropy = -2.58193594 energy(sigma->0) = -2.58193594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 174.7549: real time 174.8662
DOS: cpu time 0.0240: real time 0.0226
--------------------------------------------
LOOP: cpu time 174.7829: real time 174.9296
eigenvalue-minimisations :142960
total energy-change (2. order) :-0.4736768E+02 (-0.4674185E+02)
number of electron 49.9999995 magnetization -0.0000114 -0.0000113 -0.0000114
augmentation part 49.9999995 magnetization -0.0000114 -0.0000113 -0.0000114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1053.53361754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.36167505
PAW double counting = 3829.96499847 -3737.24079709
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -340.24402819
atomic energy EATOM = 3093.59820730
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.94961956 eV
energy without entropy = -49.94961956 energy(sigma->0) = -49.94961956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 185.9676: real time 186.0835
DOS: cpu time 0.0200: real time 0.0205
--------------------------------------------
LOOP: cpu time 185.9876: real time 186.1864
eigenvalue-minimisations :155320
total energy-change (2. order) :-0.2860325E+01 (-0.2852568E+01)
number of electron 49.9999995 magnetization -0.0000114 -0.0000113 -0.0000114
augmentation part 49.9999995 magnetization -0.0000114 -0.0000113 -0.0000114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1053.53361754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.36167505
PAW double counting = 3829.96499847 -3737.24079709
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -343.10435335
atomic energy EATOM = 3093.59820730
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.80994471 eV
energy without entropy = -52.80994471 energy(sigma->0) = -52.80994471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 188.2598: real time 188.3812
DOS: cpu time 0.0240: real time 0.0205
total charge
# of ion s p d tot
----------------------------------------
1 0.836 1.770 0.000 2.606
2 1.220 2.781 0.000 4.001
3 0.629 0.045 0.000 0.674
4 0.628 0.045 0.000 0.673
5 0.628 0.045 0.000 0.673
6 0.594 0.078 0.000 0.672
7 0.594 0.078 0.000 0.672
8 0.590 0.078 0.000 0.668
9 1.463 0.554 9.839 11.857
10 1.510 2.784 0.009 4.304
11 1.510 2.785 0.009 4.304
12 1.511 2.773 0.008 4.292
------------------------------------------------
tot 11.713 13.815 9.867 35.395
magnetization (x)
# of ion s p d tot
----------------------------------------
1 -0.000 -0.000 0.000 -0.000
2 -0.000 0.000 0.000 -0.000
3 0.000 -0.000 0.000 0.000
4 -0.000 -0.000 0.000 -0.000
5 -0.000 -0.000 0.000 -0.000
6 -0.000 -0.000 0.000 -0.000
7 -0.000 -0.000 0.000 -0.000
8 -0.000 -0.000 0.000 -0.000
9 -0.000 -0.000 0.000 -0.000
10 0.000 0.000 0.000 0.000
11 -0.000 0.000 0.000 0.000
12 -0.000 0.000 -0.000 -0.000
------------------------------------------------
tot -0.000 0.000 0.000 -0.000
magnetization (y)
# of ion s p d tot
----------------------------------------
1 0.000 -0.000 0.000 -0.000
2 0.000 0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 -0.000 -0.000 0.000 -0.000
5 -0.000 0.000 0.000 -0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 -0.000 0.000 0.000 -0.000
9 0.000 0.000 -0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 0.000 -0.000
12 0.000 0.000 -0.000 0.000
------------------------------------------------
tot 0.000 0.000 -0.000 0.000
magnetization (z)
# of ion s p d tot
----------------------------------------
1 -0.000 -0.000 0.000 -0.000
2 -0.000 0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 -0.000 0.000 0.000 -0.000
5 0.000 0.000 0.000 0.000
6 -0.000 0.000 0.000 -0.000
7 -0.000 0.000 0.000 -0.000
8 -0.000 0.000 0.000 -0.000
9 -0.000 -0.000 0.000 -0.000
10 -0.000 -0.000 -0.000 -0.000
11 0.000 0.000 -0.000 0.000
12 -0.000 0.000 -0.000 0.000
------------------------------------------------
tot -0.000 0.000 0.000 0.000
--------------------------------------------
LOOP: cpu time 188.5638: real time 188.7657
eigenvalue-minimisations :157792
total energy-change (2. order) :-0.9529901E-01 (-0.9525426E-01)
number of electron 49.9999995 magnetization -0.0000114 -0.0000113 -0.0000114
augmentation part 49.9999995 magnetization -0.0000114 -0.0000113 -0.0000114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1053.53361754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.36167505
PAW double counting = 3829.96499847 -3737.24079709
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -343.19965236
atomic energy EATOM = 3093.59820730
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.90524372 eV
energy without entropy = -52.90524372 energy(sigma->0) = -52.90524372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
EDDAV: cpu time 203.0847: real time 203.2124
DOS: cpu time 0.0200: real time 0.0204
--------------------------------------------
LOOP: cpu time 203.1087: real time 203.2950
eigenvalue-minimisations :173688
total energy-change (2. order) :-0.2657484E-02 (-0.2657257E-02)
number of electron 49.9999995 magnetization -0.0000114 -0.0000113 -0.0000114
augmentation part 49.9999995 magnetization -0.0000114 -0.0000113 -0.0000114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1053.53361754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.36167505
PAW double counting = 3829.96499847 -3737.24079709
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -343.20230984
atomic energy EATOM = 3093.59820730
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.90790121 eV
energy without entropy = -52.90790121 energy(sigma->0) = -52.90790121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
EDDAV: cpu time 194.2601: real time 194.3790
DOS: cpu time 0.0200: real time 0.0205
--------------------------------------------
LOOP: cpu time 194.2801: real time 194.4333
eigenvalue-minimisations :163944
total energy-change (2. order) :-0.4070335E-04 (-0.4070040E-04)
number of electron 49.9999995 magnetization -0.0000114 -0.0000113 -0.0000114
augmentation part 49.9999995 magnetization -0.0000114 -0.0000113 -0.0000114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1053.53361754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.36167505
PAW double counting = 3829.96499847 -3737.24079709
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -343.20235055
atomic energy EATOM = 3093.59820730
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.90794191 eV
energy without entropy = -52.90794191 energy(sigma->0) = -52.90794191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
EDDAV: cpu time 200.8085: real time 200.9340
DOS: cpu time 0.0200: real time 0.0207
--------------------------------------------
LOOP: cpu time 200.8286: real time 200.9727
eigenvalue-minimisations :171000
total energy-change (2. order) :-0.1088555E-05 (-0.1088507E-05)
number of electron 49.9999995 magnetization -0.0000114 -0.0000113 -0.0000114
augmentation part 49.9999995 magnetization -0.0000114 -0.0000113 -0.0000114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1053.53361754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.36167505
PAW double counting = 3829.96499847 -3737.24079709
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -343.20235164
atomic energy EATOM = 3093.59820730
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.90794300 eV
energy without entropy = -52.90794300 energy(sigma->0) = -52.90794300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
EDDAV: cpu time 143.4610: real time 143.5530
DOS: cpu time 0.0240: real time 0.0229
--------------------------------------------
LOOP: cpu time 143.4890: real time 143.7128
eigenvalue-minimisations :107792
total energy-change (2. order) :-0.1733406E-07 (-0.1735084E-07)
number of electron 49.9999995 magnetization -0.0000114 -0.0000113 -0.0000114
augmentation part 49.9999995 magnetization -0.0000114 -0.0000113 -0.0000114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 46.46595848
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1053.53361754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.36167505
PAW double counting = 3829.96499847 -3737.24079709
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -343.20235165
atomic energy EATOM = 3093.59820730
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.90794302 eV
energy without entropy = -52.90794302 energy(sigma->0) = -52.90794302
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7089 0.5201 1.1541 1.1875
(the norm of the test charge is 1.0000)
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6 -38.0079 7 -38.0059 8 -37.9047 9 -95.1024 10 -93.5109
11 -93.4482 12 -93.1756
E-fermi : 1.7476 XC(G=0): -7.7495 alpha+bet : -7.1939
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.1667 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.3333 0.0000 0.0000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 5 : -0.3333 0.0000 0.0000
band No. band energies occupation
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k-point 6 : -0.1667 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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3 -16.3679 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 3
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 4
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
9.920 0.000 13.186 0.000 -0.000 0.000 0.001 0.000 0.008 0.000 0.000 0.000 -0.003 0.000 -0.024 0.000
13.186 0.000 17.526 0.000 -0.000 0.000 0.001 0.000 0.011 0.000 0.000 0.000 -0.004 0.000 -0.032 0.000
-0.000 0.000 -0.000 0.000 -4.127 0.000 0.000 0.000 0.000 0.003 8.063 0.000 -0.000 0.000 -0.000 -0.006
0.001 0.000 0.001 0.000 0.000 0.000 -4.127 0.000 -0.002 0.000 -0.000 0.000 8.064 0.000 0.004 0.000
0.008 0.000 0.011 0.000 0.000 -0.003 -0.002 0.000 -4.142 0.000 -0.000 0.006 0.004 0.000 8.093 0.000
0.000 0.000 0.000 0.000 8.063 0.000 -0.000 0.000 -0.000 -0.006 -17.872 0.000 0.000 0.000 0.000 0.015
-0.003 0.000 -0.004 0.000 -0.000 0.000 8.064 0.000 0.004 0.000 0.000 0.000 -17.873 0.000 -0.008 0.000
-0.024 0.000 -0.032 0.000 -0.000 0.006 0.004 0.000 8.093 0.000 0.000 -0.015 -0.008 0.000 -17.934 0.000
pseudopotential strength for first ion, spin component: 2
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0.000 -0.000 0.000 -0.000 0.000 0.000 -0.006 0.000 -0.000 0.000 -0.000 -0.000 0.015 -0.000 0.000 -0.000
pseudopotential strength for first ion, spin component: 3
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000
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-0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.003 0.000 0.000 0.000 0.000 -0.000 0.006 -0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.006 0.000 -0.000 0.000 0.000 0.000 -0.015 -0.000 0.000
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0.000 0.000 0.000 0.000 0.000 -0.000 0.006 -0.000 -0.000 -0.000 -0.000 0.000 -0.015 0.000 0.000 0.000
pseudopotential strength for first ion, spin component: 4
9.920 0.000 13.186 0.000 -0.000 0.000 0.001 0.000 0.008 0.000 0.000 0.000 -0.003 0.000 -0.024 0.000
13.186 0.000 17.526 0.000 -0.000 0.000 0.001 0.000 0.011 0.000 0.000 0.000 -0.004 0.000 -0.032 0.000
-0.000 0.000 -0.000 0.000 -4.127 0.000 0.000 0.000 0.000 -0.003 8.063 0.000 -0.000 0.000 -0.000 0.006
0.001 0.000 0.001 0.000 0.000 0.000 -4.127 0.000 -0.002 0.000 -0.000 0.000 8.064 0.000 0.004 0.000
0.008 0.000 0.011 0.000 0.000 0.003 -0.002 0.000 -4.142 0.000 -0.000 -0.006 0.004 0.000 8.093 0.000
0.000 0.000 0.000 0.000 8.063 0.000 -0.000 0.000 -0.000 0.006 -17.872 0.000 0.000 0.000 0.000 -0.015
-0.003 0.000 -0.004 0.000 -0.000 0.000 8.064 0.000 0.004 0.000 0.000 0.000 -17.873 0.000 -0.008 0.000
-0.024 0.000 -0.032 0.000 -0.000 -0.006 0.004 0.000 8.093 0.000 0.000 0.015 -0.008 0.000 -17.934 0.000
total augmentation occupancy for first ion, spin component: 1
2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.667 0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
total augmentation occupancy for first ion, spin component: 2
0.500 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.167 0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
total augmentation occupancy for first ion, spin component: 3
0.500 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.167 0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.167 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
total augmentation occupancy for first ion, spin component: 4
0.500 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.167 0.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
----------------------------------------
1 0.836 1.770 0.000 2.606
2 1.218 2.784 0.000 4.001
3 0.628 0.045 0.000 0.673
4 0.627 0.045 0.000 0.672
5 0.627 0.045 0.000 0.672
6 0.594 0.078 0.000 0.672
7 0.594 0.078 0.000 0.672
8 0.590 0.078 0.000 0.667
9 1.461 0.554 9.840 11.854
10 1.507 2.785 0.009 4.301
11 1.507 2.785 0.009 4.301
12 1.508 2.773 0.008 4.289
------------------------------------------------
tot 11.696 13.819 9.867 35.382
magnetization (x)
# of ion s p d tot
----------------------------------------
1 -0.000 -0.000 0.000 -0.000
2 -0.000 -0.000 0.000 -0.000
3 0.000 -0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 -0.000 -0.000 -0.000 -0.000
10 0.000 -0.000 0.000 -0.000
11 0.000 -0.000 0.000 -0.000
12 0.000 0.000 0.000 0.000
------------------------------------------------
tot 0.000 -0.000 -0.000 -0.000
magnetization (y)
# of ion s p d tot
----------------------------------------
1 -0.000 -0.000 0.000 -0.000
2 -0.000 -0.000 0.000 -0.000
3 0.000 -0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 -0.000 -0.000 -0.000 -0.000
10 0.000 -0.000 0.000 -0.000
11 0.000 -0.000 0.000 -0.000
12 0.000 0.000 0.000 0.000
------------------------------------------------
tot 0.000 -0.000 -0.000 -0.000
magnetization (z)
# of ion s p d tot
----------------------------------------
1 -0.000 -0.000 0.000 -0.000
2 -0.000 -0.000 0.000 -0.000
3 0.000 -0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 -0.000 -0.000 -0.000 -0.000
10 0.000 -0.000 0.000 -0.000
11 0.000 -0.000 -0.000 -0.000
12 0.000 -0.000 0.000 0.000
------------------------------------------------
tot 0.000 -0.000 -0.000 -0.000
CHARGE: cpu time 2.3561: real time 2.3555
FORLOC: cpu time 0.0080: real time 0.0085
FORNL : cpu time 32.8021: real time 32.8219
STRESS: cpu time 38.1904: real time 38.2141
FORCOR: cpu time 0.1040: real time 0.1044
FORHAR: cpu time 0.0200: real time 0.0176
OFIELD: cpu time 0.0000: real time 0.0020
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 46.46596 46.46596 46.46596
Ewald -631.85511 -642.25523 -667.21442 -0.07437 -0.09326 21.50540
Hartree 354.44274 357.29156 341.79329 -0.04956 -0.05760 12.76338
E(xc) -199.62288 -199.64315 -199.68693 -0.00019 -0.00000 0.04728
Local -618.94785 -608.17681 -569.06433 0.12594 0.14524 -33.86305
n-local 452.28099 449.21172 449.15644 -0.00175 -0.00002 0.36037
augment 12.94121 12.92329 12.81009 -0.00011 0.00004 0.02041
Kinetic 584.44491 584.28602 586.10547 0.00079 0.00430 -0.81610
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.14996 0.10336 0.36558 0.00075 -0.00131 0.01769
in kB 0.96687 0.66638 2.35706 0.00484 -0.00843 0.11407
external pressure = 1.33 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 248.50
direct lattice vectors reciprocal lattice vectors
6.290120125 0.000000000 0.000000000 0.158979476 -0.000001969 0.001001495
0.000077694 6.273890018 0.000000000 0.000000000 0.159390744 0.000003893
-0.039667571 -0.000153793 6.296915042 0.000000000 0.000000000 0.158807923
length of vectors
6.290120125 6.273890018 6.297039986 0.158982630 0.159390744 0.158807923
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.893E+02 -.819E-01 0.171E+02 -.969E+02 0.863E-01 -.179E+02 0.761E+01 -.341E-02 0.855E+00 0.475E-03 0.175E-04 0.169E-03
-.423E+02 -.786E-02 0.335E+01 0.412E+02 0.321E-02 -.333E+01 0.104E+01 0.173E-02 -.683E-02 -.220E-03 0.101E-03 -.204E-06
0.171E+02 0.537E-01 0.494E+02 -.184E+02 -.616E-01 -.550E+02 0.136E+01 0.789E-02 0.555E+01 0.233E-04 0.412E-05 0.284E-03
0.252E+02 -.389E+02 -.176E+02 -.275E+02 0.435E+02 0.200E+02 0.226E+01 -.464E+01 -.244E+01 0.586E-04 -.221E-03 -.108E-03
0.253E+02 0.387E+02 -.177E+02 -.275E+02 -.434E+02 0.202E+02 0.226E+01 0.463E+01 -.245E+01 0.567E-04 0.226E-03 -.111E-03
-.270E+02 -.490E+02 0.270E+02 0.300E+02 0.546E+02 -.298E+02 -.300E+01 -.559E+01 0.278E+01 0.255E-04 -.162E-03 0.915E-04
-.269E+02 0.490E+02 0.268E+02 0.299E+02 -.546E+02 -.296E+02 -.299E+01 0.560E+01 0.277E+01 0.302E-04 0.170E-03 0.851E-04
-.144E+02 -.750E-01 -.582E+02 0.162E+02 0.820E-01 0.648E+02 -.182E+01 -.687E-02 -.654E+01 0.486E-04 0.107E-04 -.202E-03
-.315E+02 0.634E-01 -.104E+02 0.304E+02 -.626E-01 0.101E+02 0.111E+01 -.641E-03 0.274E+00 -.114E-02 -.196E-03 0.222E-04
-.109E+02 0.716E-01 0.415E+01 0.110E+02 -.738E-01 -.408E+01 -.222E-01 0.227E-02 -.713E-01 -.366E-04 -.375E-04 0.206E-04
-.128E+02 -.220E-01 -.174E+02 0.128E+02 0.215E-01 0.179E+02 -.237E-01 0.431E-03 -.524E+00 -.660E-04 0.443E-04 -.477E-05
0.169E+01 0.304E-01 -.693E+01 -.112E+01 -.291E-01 0.679E+01 -.596E+00 -.135E-02 0.136E+00 0.386E-03 -.541E-04 0.134E-04
-----------------------------------------------------------------------------------------------
-.720E+01 0.135E-02 -.332E+00 -.151E-13 -.230E-14 -.133E-13 0.720E+01 -.130E-02 0.331E+00 -.359E-03 -.976E-04 0.259E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.63915 6.27350 6.27384 0.003190 0.001001 -0.004034
0.85821 6.27280 0.15665 -0.006350 -0.002814 0.010932
5.40518 6.27196 5.19958 0.005779 0.000007 -0.003913
5.26698 0.90190 0.45292 -0.002697 0.000567 -0.004317
5.26573 5.37368 0.45579 -0.002891 -0.001179 -0.004047
1.26776 0.84227 6.03329 0.004759 0.004993 0.003649
1.26657 5.42716 6.03557 0.004026 -0.002736 0.004608
1.13753 -0.00001 1.16715 -0.003898 0.000143 0.005568
2.97634 3.13707 2.99511 0.021947 0.000007 -0.001623
2.64610 3.13606 6.12444 0.000931 0.000061 -0.002072
2.72152 0.00020 3.18965 0.000991 0.000003 0.002757
6.03902 3.13830 2.81942 -0.025787 -0.000052 -0.007508
-----------------------------------------------------------------------------------
total drift: -0.000331 -0.000041 -0.000320
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -52.90794302 eV
energy without entropy= -52.90794302 energy(sigma->0) = -52.90794302
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1200: real time 0.1187
--------------------------------------------------------------------------------------------------------
writing wavefunctions
LOOP+: cpu time 1720.5235: real time 1753.2046
4ORBIT: cpu time 0.0000: real time 0.0000
Spin-Orbit-Coupling matrix elements
Ion: 1 E_soc: -0.0000134
l= 1
0.0000000 -0.0000027 -0.0000020
-0.0000027 0.0000000 -0.0000020
-0.0000020 -0.0000020 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 2 E_soc: -0.0000488
l= 1
0.0000000 -0.0000075 -0.0000083
-0.0000075 0.0000000 -0.0000086
-0.0000083 -0.0000086 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 3 E_soc: -0.0000000
l= 1
0.0000000 -0.0000000 -0.0000000
-0.0000000 0.0000000 -0.0000000
-0.0000000 -0.0000000 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 4 E_soc: -0.0000000
l= 1
0.0000000 -0.0000000 -0.0000000
-0.0000000 0.0000000 -0.0000000
-0.0000000 -0.0000000 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 5 E_soc: -0.0000000
l= 1
0.0000000 -0.0000000 -0.0000000
-0.0000000 0.0000000 -0.0000000
-0.0000000 -0.0000000 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 6 E_soc: -0.0000001
l= 1
0.0000000 -0.0000000 -0.0000000
-0.0000000 0.0000000 -0.0000000
-0.0000000 -0.0000000 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 7 E_soc: -0.0000001
l= 1
0.0000000 -0.0000000 -0.0000000
-0.0000000 0.0000000 -0.0000000
-0.0000000 -0.0000000 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 8 E_soc: -0.0000001
l= 1
0.0000000 -0.0000000 -0.0000000
-0.0000000 0.0000000 -0.0000000
-0.0000000 -0.0000000 0.0000000
l= 2
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 9 E_soc: -0.8898750
l= 1
0.0000000 -0.0781257 -0.0820344
-0.0781257 0.0000000 -0.0817011
-0.0820344 -0.0817011 0.0000000
l= 2
0.0000000 -0.0134360 0.0000000 -0.0134081 -0.0542561
-0.0134360 0.0000000 -0.0406946 -0.0134465 -0.0135708
0.0000000 -0.0406946 0.0000000 -0.0406952 0.0000000
-0.0134081 -0.0134465 -0.0406952 0.0000000 -0.0135691
-0.0542561 -0.0135708 0.0000000 -0.0135691 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 10 E_soc: -0.2767699
l= 1
0.0000000 -0.0472425 -0.0429424
-0.0472425 0.0000000 -0.0482201
-0.0429424 -0.0482201 0.0000000
l= 2
0.0000000 -0.0000031 0.0000000 -0.0000038 -0.0000069
-0.0000031 0.0000000 0.0000234 -0.0000101 -0.0000046
0.0000000 0.0000234 0.0000000 0.0000297 0.0000000
-0.0000038 -0.0000101 0.0000297 0.0000000 -0.0000045
-0.0000069 -0.0000046 0.0000000 -0.0000045 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 11 E_soc: -0.2778471
l= 1
0.0000000 -0.0477969 -0.0482628
-0.0477969 0.0000000 -0.0428882
-0.0482628 -0.0428882 0.0000000
l= 2
0.0000000 -0.0000101 0.0000000 -0.0000035 0.0000260
-0.0000101 0.0000000 0.0000057 -0.0000026 0.0000139
0.0000000 0.0000057 0.0000000 -0.0000042 0.0000000
-0.0000035 -0.0000026 -0.0000042 0.0000000 -0.0000009
0.0000260 0.0000139 0.0000000 -0.0000009 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Ion: 12 E_soc: -0.2864314
l= 1
0.0000000 -0.0428156 -0.0500274
-0.0428156 0.0000000 -0.0504004
-0.0500274 -0.0504004 0.0000000
l= 2
0.0000000 -0.0000023 0.0000000 -0.0000087 0.0000227
-0.0000023 0.0000000 -0.0000027 -0.0000024 -0.0000011
0.0000000 -0.0000027 0.0000000 0.0000071 0.0000000
-0.0000087 -0.0000024 0.0000071 0.0000000 0.0000152
0.0000227 -0.0000011 0.0000000 0.0000152 0.0000000
l= 3
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
total charge
# of ion s p d tot
----------------------------------------
1 0.836 1.770 0.000 2.606
2 1.218 2.784 0.000 4.001
3 0.628 0.045 0.000 0.673
4 0.627 0.045 0.000 0.672
5 0.627 0.045 0.000 0.672
6 0.594 0.078 0.000 0.672
7 0.594 0.078 0.000 0.672
8 0.590 0.078 0.000 0.667
9 1.461 0.554 9.840 11.854
10 1.507 2.785 0.009 4.301
11 1.507 2.785 0.009 4.301
12 1.508 2.773 0.008 4.289
------------------------------------------------
tot 11.696 13.819 9.867 35.382
magnetization (x)
# of ion s p d tot
----------------------------------------
1 -0.000 -0.000 0.000 -0.000
2 -0.000 -0.000 0.000 -0.000
3 0.000 -0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 -0.000 -0.000 -0.000 -0.000
10 0.000 -0.000 0.000 -0.000
11 0.000 -0.000 0.000 -0.000
12 0.000 0.000 0.000 0.000
------------------------------------------------
tot 0.000 -0.000 -0.000 -0.000
magnetization (y)
# of ion s p d tot
----------------------------------------
1 -0.000 -0.000 0.000 -0.000
2 -0.000 -0.000 0.000 -0.000
3 0.000 -0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 -0.000 -0.000 -0.000 -0.000
10 0.000 -0.000 0.000 -0.000
11 0.000 -0.000 0.000 -0.000
12 0.000 0.000 0.000 0.000
------------------------------------------------
tot 0.000 -0.000 -0.000 -0.000
magnetization (z)
# of ion s p d tot
----------------------------------------
1 -0.000 -0.000 0.000 -0.000
2 -0.000 -0.000 0.000 -0.000
3 0.000 -0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 -0.000 -0.000 -0.000 -0.000
10 0.000 -0.000 0.000 -0.000
11 0.000 -0.000 -0.000 -0.000
12 0.000 -0.000 0.000 0.000
------------------------------------------------
tot 0.000 -0.000 -0.000 -0.000
total amount of memory used by VASP on root node 719717. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 147097. kBytes
fftplans : 2626. kBytes
grid : 11206. kBytes
one-center: 62. kBytes
wavefun : 528726. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1874.713
User time (sec): 1768.495
System time (sec): 106.219
Elapsed time (sec): 1954.766
Maximum memory used (kb): 732840.
Average memory used (kb): 0.
Minor page faults: 184609
Major page faults: 0
Voluntary context switches: 1394