./Stage_1/DOS OUTCAR.out output for 1010: TiO2_Ana_sp
Status:
finished
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex
MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std
from svn 13047
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.04.09 11:33:14
running on 48 total cores
distrk: each k-point on 48 cores, 1 groups
distr: one band on NCORES_PER_BAND= 6 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Ti_sv 26Sep2005
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
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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection opertators |
| So try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
-----------------------------------------------------------------------------
PAW_PBE Ti_sv 26Sep2005 :
energy of atom 1 EATOM=-1588.0892
kinetic energy error for atom= 0.0036 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.0194 (will be added to EATOM!!)
POSCAR: TiO2_Ana_sp
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.250 0.250 0.500- 17 1.95 19 1.95 25 1.95 35 1.95 18 2.00 24 2.00
2 0.250 0.000 0.750- 18 1.95 20 1.95 28 1.95 34 1.95 19 2.00 21 2.00
3 0.000 0.000 0.000- 21 1.95 23 1.95 29 1.95 39 1.95 22 2.00 20 2.00
4 0.000 0.250 0.250- 22 1.95 24 1.95 32 1.95 38 1.95 23 2.00 17 2.00
5 0.750 0.250 0.500- 17 1.95 25 1.95 27 1.95 43 1.95 32 2.00 26 2.00
6 0.750 0.000 0.750- 20 1.95 26 1.95 28 1.95 42 1.95 29 2.00 27 2.00
7 0.500 0.000 0.000- 21 1.95 29 1.95 31 1.95 47 1.95 28 2.00 30 2.00
8 0.500 0.250 0.250- 24 1.95 30 1.95 32 1.95 46 1.95 25 2.00 31 2.00
9 0.250 0.750 0.500- 19 1.95 33 1.95 35 1.95 41 1.95 40 2.00 34 2.00
10 0.250 0.500 0.750- 18 1.95 34 1.95 36 1.95 44 1.95 37 2.00 35 2.00
11 0.000 0.500 0.000- 23 1.95 37 1.95 39 1.95 45 1.95 36 2.00 38 2.00
12 0.000 0.750 0.250- 22 1.95 38 1.95 40 1.95 48 1.95 33 2.00 39 2.00
13 0.750 0.750 0.500- 27 1.95 33 1.95 41 1.95 43 1.95 42 2.00 48 2.00
14 0.750 0.500 0.750- 26 1.95 36 1.95 42 1.95 44 1.95 43 2.00 45 2.00
15 0.500 0.500 0.000- 31 1.95 37 1.95 45 1.95 47 1.95 46 2.00 44 2.00
16 0.500 0.750 0.250- 30 1.95 40 1.95 46 1.95 48 1.95 47 2.00 41 2.00
17 0.000 0.250 0.458- 1 1.95 5 1.95 4 2.00
18 0.250 0.250 0.708- 2 1.95 10 1.95 1 2.00
19 0.250 0.000 0.542- 1 1.95 9 1.95 2 2.00
20 0.000 0.000 0.792- 2 1.95 6 1.95 3 2.00
21 0.250 0.000 0.958- 3 1.95 7 1.95 2 2.00
22 0.000 0.000 0.208- 4 1.95 12 1.95 3 2.00
23 0.000 0.250 0.042- 3 1.95 11 1.95 4 2.00
24 0.250 0.250 0.292- 4 1.95 8 1.95 1 2.00
25 0.500 0.250 0.458- 1 1.95 5 1.95 8 2.00
26 0.750 0.250 0.708- 6 1.95 14 1.95 5 2.00
27 0.750 0.000 0.542- 5 1.95 13 1.95 6 2.00
28 0.500 0.000 0.792- 2 1.95 6 1.95 7 2.00
29 0.750 0.000 0.958- 3 1.95 7 1.95 6 2.00
30 0.500 0.000 0.208- 8 1.95 16 1.95 7 2.00
31 0.500 0.250 0.042- 7 1.95 15 1.95 8 2.00
32 0.750 0.250 0.292- 4 1.95 8 1.95 5 2.00
33 0.000 0.750 0.458- 9 1.95 13 1.95 12 2.00
34 0.250 0.750 0.708- 2 1.95 10 1.95 9 2.00
35 0.250 0.500 0.542- 1 1.95 9 1.95 10 2.00
36 0.000 0.500 0.792- 10 1.95 14 1.95 11 2.00
37 0.250 0.500 0.958- 11 1.95 15 1.95 10 2.00
38 0.000 0.500 0.208- 4 1.95 12 1.95 11 2.00
39 0.000 0.750 0.042- 3 1.95 11 1.95 12 2.00
40 0.250 0.750 0.292- 12 1.95 16 1.95 9 2.00
41 0.500 0.750 0.458- 9 1.95 13 1.95 16 2.00
42 0.750 0.750 0.708- 6 1.95 14 1.95 13 2.00
43 0.750 0.500 0.542- 5 1.95 13 1.95 14 2.00
44 0.500 0.500 0.792- 10 1.95 14 1.95 15 2.00
45 0.750 0.500 0.958- 11 1.95 15 1.95 14 2.00
46 0.500 0.500 0.208- 8 1.95 16 1.95 15 2.00
47 0.500 0.750 0.042- 7 1.95 15 1.95 16 2.00
48 0.750 0.750 0.292- 12 1.95 16 1.95 13 2.00
LATTYP: Found a simple tetragonal cell.
ALAT = 7.6228579400
C/A-ratio = 1.2555696939
Lattice vectors:
A1 = ( 7.6228579400, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 7.6228579400, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 9.5710294100)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 3.8114289700
C/A-ratio = 2.5111393877
Lattice vectors:
A1 = ( -1.9057144850, 1.9057144850, -4.7855147050)
A2 = ( 1.9057144850, -1.9057144850, -4.7855147050)
A3 = ( -1.9057144850, -1.9057144850, 4.7855147050)
8 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry D_2d.
The point group associated with its full space group is D_4h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 3.8114289700
C/A-ratio = 2.5111393877
Lattice vectors:
A1 = ( -1.9057144850, 1.9057144850, -4.7855147050)
A2 = ( 1.9057144850, -1.9057144850, -4.7855147050)
A3 = ( -1.9057144850, -1.9057144850, 4.7855147050)
8 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry D_2d.
The point group associated with its full space group is D_4h.
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The magnetic 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: Automatic mesh
Automatic generation of k-mesh.
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
Subroutine IBZKPT returns following result:
===========================================
Found 63 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.200000 0.000000 0.000000 2.000000
0.400000 0.000000 0.000000 2.000000
0.000000 0.200000 0.000000 2.000000
0.200000 0.200000 0.000000 2.000000
0.400000 0.200000 0.000000 2.000000
-0.400000 0.200000 0.000000 2.000000
-0.200000 0.200000 0.000000 2.000000
0.000000 0.400000 0.000000 2.000000
0.200000 0.400000 0.000000 2.000000
0.400000 0.400000 0.000000 2.000000
-0.400000 0.400000 0.000000 2.000000
-0.200000 0.400000 0.000000 2.000000
0.000000 0.000000 0.200000 2.000000
0.200000 0.000000 0.200000 2.000000
0.400000 0.000000 0.200000 2.000000
-0.400000 0.000000 0.200000 2.000000
-0.200000 0.000000 0.200000 2.000000
0.000000 0.200000 0.200000 2.000000
0.200000 0.200000 0.200000 2.000000
0.400000 0.200000 0.200000 2.000000
-0.400000 0.200000 0.200000 2.000000
-0.200000 0.200000 0.200000 2.000000
0.000000 0.400000 0.200000 2.000000
0.200000 0.400000 0.200000 2.000000
0.400000 0.400000 0.200000 2.000000
-0.400000 0.400000 0.200000 2.000000
-0.200000 0.400000 0.200000 2.000000
0.000000 -0.400000 0.200000 2.000000
0.200000 -0.400000 0.200000 2.000000
0.400000 -0.400000 0.200000 2.000000
-0.400000 -0.400000 0.200000 2.000000
-0.200000 -0.400000 0.200000 2.000000
0.000000 -0.200000 0.200000 2.000000
0.200000 -0.200000 0.200000 2.000000
0.400000 -0.200000 0.200000 2.000000
-0.400000 -0.200000 0.200000 2.000000
-0.200000 -0.200000 0.200000 2.000000
0.000000 0.000000 0.400000 2.000000
0.200000 0.000000 0.400000 2.000000
0.400000 0.000000 0.400000 2.000000
-0.400000 0.000000 0.400000 2.000000
-0.200000 0.000000 0.400000 2.000000
0.000000 0.200000 0.400000 2.000000
0.200000 0.200000 0.400000 2.000000
0.400000 0.200000 0.400000 2.000000
-0.400000 0.200000 0.400000 2.000000
-0.200000 0.200000 0.400000 2.000000
0.000000 0.400000 0.400000 2.000000
0.200000 0.400000 0.400000 2.000000
0.400000 0.400000 0.400000 2.000000
-0.400000 0.400000 0.400000 2.000000
-0.200000 0.400000 0.400000 2.000000
0.000000 -0.400000 0.400000 2.000000
0.200000 -0.400000 0.400000 2.000000
0.400000 -0.400000 0.400000 2.000000
-0.400000 -0.400000 0.400000 2.000000
-0.200000 -0.400000 0.400000 2.000000
0.000000 -0.200000 0.400000 2.000000
0.200000 -0.200000 0.400000 2.000000
0.400000 -0.200000 0.400000 2.000000
-0.400000 -0.200000 0.400000 2.000000
-0.200000 -0.200000 0.400000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.026237 0.000000 0.000000 2.000000
0.052474 0.000000 0.000000 2.000000
0.000000 0.026237 0.000000 2.000000
0.026237 0.026237 0.000000 2.000000
0.052474 0.026237 0.000000 2.000000
-0.052474 0.026237 0.000000 2.000000
-0.026237 0.026237 0.000000 2.000000
0.000000 0.052474 0.000000 2.000000
0.026237 0.052474 0.000000 2.000000
0.052474 0.052474 0.000000 2.000000
-0.052474 0.052474 0.000000 2.000000
-0.026237 0.052474 0.000000 2.000000
0.000000 0.000000 0.020896 2.000000
0.026237 0.000000 0.020896 2.000000
0.052474 0.000000 0.020896 2.000000
-0.052474 0.000000 0.020896 2.000000
-0.026237 0.000000 0.020896 2.000000
0.000000 0.026237 0.020896 2.000000
0.026237 0.026237 0.020896 2.000000
0.052474 0.026237 0.020896 2.000000
-0.052474 0.026237 0.020896 2.000000
-0.026237 0.026237 0.020896 2.000000
0.000000 0.052474 0.020896 2.000000
0.026237 0.052474 0.020896 2.000000
0.052474 0.052474 0.020896 2.000000
-0.052474 0.052474 0.020896 2.000000
-0.026237 0.052474 0.020896 2.000000
0.000000 -0.052474 0.020896 2.000000
0.026237 -0.052474 0.020896 2.000000
0.052474 -0.052474 0.020896 2.000000
-0.052474 -0.052474 0.020896 2.000000
-0.026237 -0.052474 0.020896 2.000000
0.000000 -0.026237 0.020896 2.000000
0.026237 -0.026237 0.020896 2.000000
0.052474 -0.026237 0.020896 2.000000
-0.052474 -0.026237 0.020896 2.000000
-0.026237 -0.026237 0.020896 2.000000
0.000000 0.000000 0.041793 2.000000
0.026237 0.000000 0.041793 2.000000
0.052474 0.000000 0.041793 2.000000
-0.052474 0.000000 0.041793 2.000000
-0.026237 0.000000 0.041793 2.000000
0.000000 0.026237 0.041793 2.000000
0.026237 0.026237 0.041793 2.000000
0.052474 0.026237 0.041793 2.000000
-0.052474 0.026237 0.041793 2.000000
-0.026237 0.026237 0.041793 2.000000
0.000000 0.052474 0.041793 2.000000
0.026237 0.052474 0.041793 2.000000
0.052474 0.052474 0.041793 2.000000
-0.052474 0.052474 0.041793 2.000000
-0.026237 0.052474 0.041793 2.000000
0.000000 -0.052474 0.041793 2.000000
0.026237 -0.052474 0.041793 2.000000
0.052474 -0.052474 0.041793 2.000000
-0.052474 -0.052474 0.041793 2.000000
-0.026237 -0.052474 0.041793 2.000000
0.000000 -0.026237 0.041793 2.000000
0.026237 -0.026237 0.041793 2.000000
0.052474 -0.026237 0.041793 2.000000
-0.052474 -0.026237 0.041793 2.000000
-0.026237 -0.026237 0.041793 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 63 k-points in BZ NKDIM = 63 number of bands NBANDS= 696
number of dos NEDOS = 2000 number of ions NIONS = 48
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 129024
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 72247
dimension x,y,z NGX = 48 NGY = 48 NGZ = 56
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 112
support grid NGXF= 192 NGYF= 192 NGZF= 224
ions per type = 16 32
NGX,Y,Z is equivalent to a cutoff of 10.47, 10.47, 9.73 a.u.
NGXF,Y,Z is equivalent to a cutoff of 20.94, 20.94, 19.45 a.u.
SYSTEM = TiO2_Ana_sp
POSCAR = TiO2_Ana_sp
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 11 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F 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 = 550.0 eV 40.42 Ry 6.36 a.u. 14.58 14.58 18.30*2*pi/ulx,y,z
ENINI = 550.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 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= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-03 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 = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 0 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= -0.133E-26a.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 = 47.88 16.00
Ionic Valenz
ZVAL = 12.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73
virtual crystal weights
VCA = 1.00 1.00
NELECT = 384.0000 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 = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 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 = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.36E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.59 78.19
Fermi-wavevector in a.u.,A,eV,Ry = 1.446951 2.734341 28.486069 2.093667
Thomas-Fermi vector in A = 2.564961
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
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 = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 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
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
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
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential remain constant during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
no mixing
using additional bands 504
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 = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 550.00
volume of cell : 556.15
direct lattice vectors reciprocal lattice vectors
7.622857940 0.000000000 0.000000000 0.131184394 0.000000000 0.000000000
0.000000000 7.622857940 0.000000000 0.000000000 0.131184394 0.000000000
0.000000000 0.000000000 9.571029410 0.000000000 0.000000000 0.104481969
length of vectors
7.622857940 7.622857940 9.571029410 0.131184394 0.131184394 0.104481969
old parameters found on file WAVECAR:
energy-cutoff : 550.00
volume of cell : 550.27
direct lattice vectors reciprocal lattice vectors
7.565100000 0.000000000 0.000000000 0.132185959 0.000000000 0.000000000
0.000000000 7.565100000 0.000000000 0.000000000 0.132185959 0.000000000
0.000000000 0.000000000 9.615000000 0.000000000 0.000000000 0.104004160
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.008
0.02623688 0.00000000 0.00000000 0.016
0.05247376 0.00000000 0.00000000 0.016
0.00000000 0.02623688 0.00000000 0.016
0.02623688 0.02623688 0.00000000 0.016
0.05247376 0.02623688 0.00000000 0.016
-0.05247376 0.02623688 0.00000000 0.016
-0.02623688 0.02623688 0.00000000 0.016
0.00000000 0.05247376 0.00000000 0.016
0.02623688 0.05247376 0.00000000 0.016
0.05247376 0.05247376 0.00000000 0.016
-0.05247376 0.05247376 0.00000000 0.016
-0.02623688 0.05247376 0.00000000 0.016
0.00000000 0.00000000 0.02089639 0.016
0.02623688 0.00000000 0.02089639 0.016
0.05247376 0.00000000 0.02089639 0.016
-0.05247376 0.00000000 0.02089639 0.016
-0.02623688 0.00000000 0.02089639 0.016
0.00000000 0.02623688 0.02089639 0.016
0.02623688 0.02623688 0.02089639 0.016
0.05247376 0.02623688 0.02089639 0.016
-0.05247376 0.02623688 0.02089639 0.016
-0.02623688 0.02623688 0.02089639 0.016
0.00000000 0.05247376 0.02089639 0.016
0.02623688 0.05247376 0.02089639 0.016
0.05247376 0.05247376 0.02089639 0.016
-0.05247376 0.05247376 0.02089639 0.016
-0.02623688 0.05247376 0.02089639 0.016
0.00000000 -0.05247376 0.02089639 0.016
0.02623688 -0.05247376 0.02089639 0.016
0.05247376 -0.05247376 0.02089639 0.016
-0.05247376 -0.05247376 0.02089639 0.016
-0.02623688 -0.05247376 0.02089639 0.016
0.00000000 -0.02623688 0.02089639 0.016
0.02623688 -0.02623688 0.02089639 0.016
0.05247376 -0.02623688 0.02089639 0.016
-0.05247376 -0.02623688 0.02089639 0.016
-0.02623688 -0.02623688 0.02089639 0.016
0.00000000 0.00000000 0.04179279 0.016
0.02623688 0.00000000 0.04179279 0.016
0.05247376 0.00000000 0.04179279 0.016
-0.05247376 0.00000000 0.04179279 0.016
-0.02623688 0.00000000 0.04179279 0.016
0.00000000 0.02623688 0.04179279 0.016
0.02623688 0.02623688 0.04179279 0.016
0.05247376 0.02623688 0.04179279 0.016
-0.05247376 0.02623688 0.04179279 0.016
-0.02623688 0.02623688 0.04179279 0.016
0.00000000 0.05247376 0.04179279 0.016
0.02623688 0.05247376 0.04179279 0.016
0.05247376 0.05247376 0.04179279 0.016
-0.05247376 0.05247376 0.04179279 0.016
-0.02623688 0.05247376 0.04179279 0.016
0.00000000 -0.05247376 0.04179279 0.016
0.02623688 -0.05247376 0.04179279 0.016
0.05247376 -0.05247376 0.04179279 0.016
-0.05247376 -0.05247376 0.04179279 0.016
-0.02623688 -0.05247376 0.04179279 0.016
0.00000000 -0.02623688 0.04179279 0.016
0.02623688 -0.02623688 0.04179279 0.016
0.05247376 -0.02623688 0.04179279 0.016
-0.05247376 -0.02623688 0.04179279 0.016
-0.02623688 -0.02623688 0.04179279 0.016
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.008
0.20000000 0.00000000 0.00000000 0.016
0.40000000 0.00000000 0.00000000 0.016
0.00000000 0.20000000 0.00000000 0.016
0.20000000 0.20000000 0.00000000 0.016
0.40000000 0.20000000 0.00000000 0.016
-0.40000000 0.20000000 0.00000000 0.016
-0.20000000 0.20000000 0.00000000 0.016
0.00000000 0.40000000 0.00000000 0.016
0.20000000 0.40000000 0.00000000 0.016
0.40000000 0.40000000 0.00000000 0.016
-0.40000000 0.40000000 0.00000000 0.016
-0.20000000 0.40000000 0.00000000 0.016
0.00000000 0.00000000 0.20000000 0.016
0.20000000 0.00000000 0.20000000 0.016
0.40000000 0.00000000 0.20000000 0.016
-0.40000000 0.00000000 0.20000000 0.016
-0.20000000 0.00000000 0.20000000 0.016
0.00000000 0.20000000 0.20000000 0.016
0.20000000 0.20000000 0.20000000 0.016
0.40000000 0.20000000 0.20000000 0.016
-0.40000000 0.20000000 0.20000000 0.016
-0.20000000 0.20000000 0.20000000 0.016
0.00000000 0.40000000 0.20000000 0.016
0.20000000 0.40000000 0.20000000 0.016
0.40000000 0.40000000 0.20000000 0.016
-0.40000000 0.40000000 0.20000000 0.016
-0.20000000 0.40000000 0.20000000 0.016
0.00000000 -0.40000000 0.20000000 0.016
0.20000000 -0.40000000 0.20000000 0.016
0.40000000 -0.40000000 0.20000000 0.016
-0.40000000 -0.40000000 0.20000000 0.016
-0.20000000 -0.40000000 0.20000000 0.016
0.00000000 -0.20000000 0.20000000 0.016
0.20000000 -0.20000000 0.20000000 0.016
0.40000000 -0.20000000 0.20000000 0.016
-0.40000000 -0.20000000 0.20000000 0.016
-0.20000000 -0.20000000 0.20000000 0.016
0.00000000 0.00000000 0.40000000 0.016
0.20000000 0.00000000 0.40000000 0.016
0.40000000 0.00000000 0.40000000 0.016
-0.40000000 0.00000000 0.40000000 0.016
-0.20000000 0.00000000 0.40000000 0.016
0.00000000 0.20000000 0.40000000 0.016
0.20000000 0.20000000 0.40000000 0.016
0.40000000 0.20000000 0.40000000 0.016
-0.40000000 0.20000000 0.40000000 0.016
-0.20000000 0.20000000 0.40000000 0.016
0.00000000 0.40000000 0.40000000 0.016
0.20000000 0.40000000 0.40000000 0.016
0.40000000 0.40000000 0.40000000 0.016
-0.40000000 0.40000000 0.40000000 0.016
-0.20000000 0.40000000 0.40000000 0.016
0.00000000 -0.40000000 0.40000000 0.016
0.20000000 -0.40000000 0.40000000 0.016
0.40000000 -0.40000000 0.40000000 0.016
-0.40000000 -0.40000000 0.40000000 0.016
-0.20000000 -0.40000000 0.40000000 0.016
0.00000000 -0.20000000 0.40000000 0.016
0.20000000 -0.20000000 0.40000000 0.016
0.40000000 -0.20000000 0.40000000 0.016
-0.40000000 -0.20000000 0.40000000 0.016
-0.20000000 -0.20000000 0.40000000 0.016
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.50000000
0.25000000 0.00000000 0.75000000
0.00000000 0.00000000 0.00000000
0.00000000 0.25000000 0.25000000
0.75000000 0.25000000 0.50000000
0.75000000 0.00000000 0.75000000
0.50000000 0.00000000 0.00000000
0.50000000 0.25000000 0.25000000
0.25000000 0.75000000 0.50000000
0.25000000 0.50000000 0.75000000
0.00000000 0.50000000 0.00000000
0.00000000 0.75000000 0.25000000
0.75000000 0.75000000 0.50000000
0.75000000 0.50000000 0.75000000
0.50000000 0.50000000 0.00000000
0.50000000 0.75000000 0.25000000
0.00000000 0.25000000 0.45845599
0.25000000 0.25000000 0.70845599
0.25000000 0.00000000 0.54154401
0.00000000 0.00000000 0.79154401
0.25000000 0.00000000 0.95845599
0.00000000 0.00000000 0.20845599
0.00000000 0.25000000 0.04154401
0.25000000 0.25000000 0.29154401
0.50000000 0.25000000 0.45845599
0.75000000 0.25000000 0.70845599
0.75000000 0.00000000 0.54154401
0.50000000 0.00000000 0.79154401
0.75000000 0.00000000 0.95845599
0.50000000 0.00000000 0.20845599
0.50000000 0.25000000 0.04154401
0.75000000 0.25000000 0.29154401
0.00000000 0.75000000 0.45845599
0.25000000 0.75000000 0.70845599
0.25000000 0.50000000 0.54154401
0.00000000 0.50000000 0.79154401
0.25000000 0.50000000 0.95845599
0.00000000 0.50000000 0.20845599
0.00000000 0.75000000 0.04154401
0.25000000 0.75000000 0.29154401
0.50000000 0.75000000 0.45845599
0.75000000 0.75000000 0.70845599
0.75000000 0.50000000 0.54154401
0.50000000 0.50000000 0.79154401
0.75000000 0.50000000 0.95845599
0.50000000 0.50000000 0.20845599
0.50000000 0.75000000 0.04154401
0.75000000 0.75000000 0.29154401
position of ions in cartesian coordinates (Angst):
1.90571449 1.90571449 4.78551470
1.90571449 0.00000000 7.17827206
0.00000000 0.00000000 0.00000000
0.00000000 1.90571449 2.39275735
5.71714346 1.90571449 4.78551470
5.71714346 0.00000000 7.17827206
3.81142897 0.00000000 0.00000000
3.81142897 1.90571449 2.39275735
1.90571449 5.71714346 4.78551470
1.90571449 3.81142897 7.17827206
0.00000000 3.81142897 0.00000000
0.00000000 5.71714346 2.39275735
5.71714346 5.71714346 4.78551470
5.71714346 3.81142897 7.17827206
3.81142897 3.81142897 0.00000000
3.81142897 5.71714346 2.39275735
0.00000000 1.90571449 4.38789576
1.90571449 1.90571449 6.78065312
1.90571449 0.00000000 5.18313365
0.00000000 0.00000000 7.57589100
1.90571449 0.00000000 9.17341047
0.00000000 0.00000000 1.99513841
0.00000000 1.90571449 0.39761894
1.90571449 1.90571449 2.79037629
3.81142897 1.90571449 4.38789576
5.71714346 1.90571449 6.78065312
5.71714346 0.00000000 5.18313365
3.81142897 0.00000000 7.57589100
5.71714346 0.00000000 9.17341047
3.81142897 0.00000000 1.99513841
3.81142897 1.90571449 0.39761894
5.71714346 1.90571449 2.79037629
0.00000000 5.71714346 4.38789576
1.90571449 5.71714346 6.78065312
1.90571449 3.81142897 5.18313365
0.00000000 3.81142897 7.57589100
1.90571449 3.81142897 9.17341047
0.00000000 3.81142897 1.99513841
0.00000000 5.71714346 0.39761894
1.90571449 5.71714346 2.79037629
3.81142897 5.71714346 4.38789576
5.71714346 5.71714346 6.78065312
5.71714346 3.81142897 5.18313365
3.81142897 3.81142897 7.57589100
5.71714346 3.81142897 9.17341047
3.81142897 3.81142897 1.99513841
3.81142897 5.71714346 0.39761894
5.71714346 5.71714346 2.79037629
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 16373
k-point 2 : 0.2000 0.0000 0.0000 plane waves: 16335
k-point 3 : 0.4000 0.0000 0.0000 plane waves: 16273
k-point 4 : 0.0000 0.2000 0.0000 plane waves: 16335
k-point 5 : 0.2000 0.2000 0.0000 plane waves: 16303
k-point 6 : 0.4000 0.2000 0.0000 plane waves: 16273
k-point 7 : -0.4000 0.2000 0.0000 plane waves: 16273
k-point 8 : -0.2000 0.2000 0.0000 plane waves: 16303
k-point 9 : 0.0000 0.4000 0.0000 plane waves: 16273
k-point 10 : 0.2000 0.4000 0.0000 plane waves: 16273
k-point 11 : 0.4000 0.4000 0.0000 plane waves: 16266
k-point 12 : -0.4000 0.4000 0.0000 plane waves: 16266
k-point 13 : -0.2000 0.4000 0.0000 plane waves: 16273
k-point 14 : 0.0000 0.0000 0.2000 plane waves: 16337
k-point 15 : 0.2000 0.0000 0.2000 plane waves: 16294
k-point 16 : 0.4000 0.0000 0.2000 plane waves: 16261
k-point 17 : -0.4000 0.0000 0.2000 plane waves: 16261
k-point 18 : -0.2000 0.0000 0.2000 plane waves: 16294
k-point 19 : 0.0000 0.2000 0.2000 plane waves: 16294
k-point 20 : 0.2000 0.2000 0.2000 plane waves: 16293
k-point 21 : 0.4000 0.2000 0.2000 plane waves: 16274
k-point 22 : -0.4000 0.2000 0.2000 plane waves: 16274
k-point 23 : -0.2000 0.2000 0.2000 plane waves: 16293
k-point 24 : 0.0000 0.4000 0.2000 plane waves: 16261
k-point 25 : 0.2000 0.4000 0.2000 plane waves: 16274
k-point 26 : 0.4000 0.4000 0.2000 plane waves: 16275
k-point 27 : -0.4000 0.4000 0.2000 plane waves: 16275
k-point 28 : -0.2000 0.4000 0.2000 plane waves: 16274
k-point 29 : 0.0000-0.4000 0.2000 plane waves: 16261
k-point 30 : 0.2000-0.4000 0.2000 plane waves: 16274
k-point 31 : 0.4000-0.4000 0.2000 plane waves: 16275
k-point 32 : -0.4000-0.4000 0.2000 plane waves: 16275
k-point 33 : -0.2000-0.4000 0.2000 plane waves: 16274
k-point 34 : 0.0000-0.2000 0.2000 plane waves: 16294
k-point 35 : 0.2000-0.2000 0.2000 plane waves: 16293
k-point 36 : 0.4000-0.2000 0.2000 plane waves: 16274
k-point 37 : -0.4000-0.2000 0.2000 plane waves: 16274
k-point 38 : -0.2000-0.2000 0.2000 plane waves: 16293
k-point 39 : 0.0000 0.0000 0.4000 plane waves: 16280
k-point 40 : 0.2000 0.0000 0.4000 plane waves: 16287
k-point 41 : 0.4000 0.0000 0.4000 plane waves: 16283
k-point 42 : -0.4000 0.0000 0.4000 plane waves: 16283
k-point 43 : -0.2000 0.0000 0.4000 plane waves: 16287
k-point 44 : 0.0000 0.2000 0.4000 plane waves: 16287
k-point 45 : 0.2000 0.2000 0.4000 plane waves: 16315
k-point 46 : 0.4000 0.2000 0.4000 plane waves: 16281
k-point 47 : -0.4000 0.2000 0.4000 plane waves: 16281
k-point 48 : -0.2000 0.2000 0.4000 plane waves: 16315
k-point 49 : 0.0000 0.4000 0.4000 plane waves: 16283
k-point 50 : 0.2000 0.4000 0.4000 plane waves: 16281
k-point 51 : 0.4000 0.4000 0.4000 plane waves: 16287
k-point 52 : -0.4000 0.4000 0.4000 plane waves: 16287
k-point 53 : -0.2000 0.4000 0.4000 plane waves: 16281
k-point 54 : 0.0000-0.4000 0.4000 plane waves: 16283
k-point 55 : 0.2000-0.4000 0.4000 plane waves: 16281
k-point 56 : 0.4000-0.4000 0.4000 plane waves: 16287
k-point 57 : -0.4000-0.4000 0.4000 plane waves: 16287
k-point 58 : -0.2000-0.4000 0.4000 plane waves: 16281
k-point 59 : 0.0000-0.2000 0.4000 plane waves: 16287
k-point 60 : 0.2000-0.2000 0.4000 plane waves: 16315
k-point 61 : 0.4000-0.2000 0.4000 plane waves: 16281
k-point 62 : -0.4000-0.2000 0.4000 plane waves: 16281
k-point 63 : -0.2000-0.2000 0.4000 plane waves: 16315
maximum and minimum number of plane-waves per node : 2752 2679
maximum number of plane-waves: 16373
maximum index in each direction:
IXMAX= 14 IYMAX= 14 IZMAX= 18
IXMIN= -14 IYMIN= -14 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 60 to avoid them
WARNING: aliasing errors must be expected set NGY to 60 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
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 MPI-rank0 586007. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 51743. kBytes
fftplans : 3829. kBytes
grid : 3477. kBytes
one-center: 248. kBytes
wavefun : 496710. kBytes
INWAV: cpu time 89.5280: real time 89.5516
initial charge density was supplied:
number of electron 384.0000033 magnetization 3.5220167
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2005 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.216
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0040: real time 0.0062
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0767: real time 0.0841
SETDIJ: cpu time 0.2163: real time 0.2163
EDDAV: cpu time 745.0488: real time 745.0975
--------------------------------------------
LOOP: cpu time 745.4114: real time 745.4677
eigenvalue-minimisations :176944
total energy-change (2. order) : 0.1974539E+04 (-0.9785887E+02)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.00845939
eigenvalues EBANDS = -2885.11274451
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1974.53887070 eV
energy without entropy = 1974.54733009 energy(sigma->0) = 1974.54310040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDIAG: cpu time 228.4116: real time 228.4423
RMM-DIIS: cpu time 443.3528: real time 443.3861
ORTHCH: cpu time 34.9994: real time 35.0015
--------------------------------------------
LOOP: cpu time 706.7689: real time 706.8351
eigenvalue-minimisations :329934
total energy-change (2. order) :-0.1521348E+04 (-0.1519196E+04)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.00000147
eigenvalues EBANDS = -4406.46931545
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 453.19075768 eV
energy without entropy = 453.19075915 energy(sigma->0) = 453.19075842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDIAG: cpu time 226.9413: real time 226.9626
RMM-DIIS: cpu time 417.3272: real time 417.3526
ORTHCH: cpu time 35.0658: real time 35.0697
--------------------------------------------
LOOP: cpu time 679.2974: real time 679.3478
eigenvalue-minimisations :309940
total energy-change (2. order) :-0.7420549E+03 (-0.4537561E+03)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5148.52420792
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.86413332 eV
energy without entropy = -288.86413332 energy(sigma->0) = -288.86413332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDIAG: cpu time 227.0452: real time 227.0743
RMM-DIIS: cpu time 445.4400: real time 445.4662
ORTHCH: cpu time 35.0082: real time 35.0104
--------------------------------------------
LOOP: cpu time 707.4924: real time 707.5500
eigenvalue-minimisations :331491
total energy-change (2. order) :-0.9138180E+02 (-0.9422954E+02)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5239.90601087
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.24593627 eV
energy without entropy = -380.24593627 energy(sigma->0) = -380.24593627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
EDDIAG: cpu time 226.9827: real time 227.0024
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 32
RMM-DIIS: cpu time 469.1630: real time 469.1938
ORTHCH: cpu time 34.9974: real time 34.9995
--------------------------------------------
LOOP: cpu time 731.1407: real time 731.1934
eigenvalue-minimisations :348105
total energy-change (2. order) :-0.3722947E+02 (-0.3283843E+02)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5277.13548122
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47540662 eV
energy without entropy = -417.47540662 energy(sigma->0) = -417.47540662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
EDDIAG: cpu time 226.5139: real time 226.5331
RMM-DIIS: cpu time 434.7903: real time 434.8155
ORTHCH: cpu time 35.0466: real time 35.0499
--------------------------------------------
LOOP: cpu time 696.3520: real time 696.3996
eigenvalue-minimisations :321350
total energy-change (2. order) :-0.1022008E+02 (-0.7576581E+01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5287.35556475
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.69549015 eV
energy without entropy = -427.69549015 energy(sigma->0) = -427.69549015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
EDDIAG: cpu time 225.0464: real time 225.0889
RMM-DIIS: cpu time 416.9844: real time 417.0095
ORTHCH: cpu time 34.9653: real time 34.9674
--------------------------------------------
LOOP: cpu time 676.9952: real time 677.0651
eigenvalue-minimisations :310592
total energy-change (2. order) :-0.2654214E+01 (-0.1464846E+01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5290.00977828
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.34970367 eV
energy without entropy = -430.34970367 energy(sigma->0) = -430.34970367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
EDDIAG: cpu time 225.9425: real time 225.9683
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 46
RMM-DIIS: cpu time 413.8346: real time 413.8594
ORTHCH: cpu time 34.9378: real time 34.9398
--------------------------------------------
LOOP: cpu time 674.7201: real time 674.7741
eigenvalue-minimisations :308941
total energy-change (2. order) :-0.5544933E+00 (-0.2521228E+00)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5290.56427157
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.90419697 eV
energy without entropy = -430.90419697 energy(sigma->0) = -430.90419697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
EDDIAG: cpu time 225.6553: real time 225.6760
RMM-DIIS: cpu time 415.8378: real time 415.8650
ORTHCH: cpu time 34.9919: real time 34.9940
--------------------------------------------
LOOP: cpu time 676.4833: real time 676.5320
eigenvalue-minimisations :309903
total energy-change (2. order) :-0.8265657E-01 (-0.3892553E-01)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5290.64692814
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.98685354 eV
energy without entropy = -430.98685354 energy(sigma->0) = -430.98685354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
EDDIAG: cpu time 225.0651: real time 225.0854
RMM-DIIS: cpu time 409.0899: real time 409.1208
ORTHCH: cpu time 34.9451: real time 34.9472
--------------------------------------------
LOOP: cpu time 669.0975: real time 669.1507
eigenvalue-minimisations :305375
total energy-change (2. order) :-0.8485921E-02 (-0.4158780E-02)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5290.65541406
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.99533946 eV
energy without entropy = -430.99533946 energy(sigma->0) = -430.99533946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
EDDIAG: cpu time 224.6516: real time 224.6761
RMM-DIIS: cpu time 385.7988: real time 385.8206
ORTHCH: cpu time 34.9406: real time 34.9426
--------------------------------------------
LOOP: cpu time 645.3934: real time 645.4418
eigenvalue-minimisations :287441
total energy-change (2. order) :-0.1055813E-02 (-0.5480565E-03)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5290.65646987
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.99639527 eV
energy without entropy = -430.99639527 energy(sigma->0) = -430.99639527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
EDDIAG: cpu time 224.8446: real time 224.8940
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 63
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 61
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 64
RMM-DIIS: cpu time 325.8364: real time 325.8790
ORTHCH: cpu time 34.9371: real time 34.9400
--------------------------------------------
LOOP: cpu time 585.6175: real time 585.7124
eigenvalue-minimisations :239806
total energy-change (2. order) :-0.1507352E-03 (-0.8252885E-04)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5290.65662061
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.99654601 eV
energy without entropy = -430.99654601 energy(sigma->0) = -430.99654601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
EDDIAG: cpu time 224.7601: real time 224.7859
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 62
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 49
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 60
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 67
RMM-DIIS: cpu time 274.9273: real time 274.9444
ORTHCH: cpu time 34.9792: real time 34.9812
--------------------------------------------
LOOP: cpu time 534.6641: real time 534.7090
eigenvalue-minimisations :192931
total energy-change (2. order) :-0.2004771E-04 (-0.1149230E-04)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5290.65664065
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.99656605 eV
energy without entropy = -430.99656605 energy(sigma->0) = -430.99656605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
EDDIAG: cpu time 224.2126: real time 224.2328
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 68
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 63
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 62
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 66
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 69
RMM-DIIS: cpu time 246.9576: real time 246.9736
ORTHCH: cpu time 34.8684: real time 34.8705
--------------------------------------------
LOOP: cpu time 506.0430: real time 506.0812
eigenvalue-minimisations :158309
total energy-change (2. order) :-0.2929002E-05 (-0.1735882E-05)
number of electron 384.0000033 magnetization 3.5220167
augmentation part 384.0000033 magnetization 3.5220167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.97111081
Ewald energy TEWEN = -26408.18699454
-Hartree energ DENC = -11556.49705031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1883.72086936
PAW double counting = 43365.75914839 -43096.97795792
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -5290.65664358
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.99656898 eV
energy without entropy = -430.99656898 energy(sigma->0) = -430.99656898
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0397 0.7215
(the norm of the test charge is 1.0000)
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41 -70.5881 42 -70.5881 43 -70.5881 44 -70.5881 45 -70.5881
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E-fermi : 3.3961 XC(G=0): -10.6559 alpha+bet :-12.3903
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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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
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 2.0420: real time 2.0423
FORLOC: cpu time 0.0080: real time 0.0080
FORNL : cpu time 200.8197: real time 200.8308
FORCOR: cpu time 0.2456: real time 0.2482
FORHAR: cpu time 0.0138: real time 0.0140
OFIELD: cpu time 0.0005: real time 0.0005
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -10.60882
E6 (eV) : -6.3963
E8 (eV) : -4.2125
% E8 : 39.71
FORVDW: cpu time 0.7667: real time 0.7768
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 550.00
volume of cell : 556.15
direct lattice vectors reciprocal lattice vectors
7.622857940 0.000000000 0.000000000 0.131184394 0.000000000 0.000000000
0.000000000 7.622857940 0.000000000 0.000000000 0.131184394 0.000000000
0.000000000 0.000000000 9.571029410 0.000000000 0.000000000 0.104481969
length of vectors
7.622857940 7.622857940 9.571029410 0.131184394 0.131184394 0.104481969
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.304E-05 0.598E-06 0.102E+03 0.969E-13 0.191E-13 -.109E+03 -.157E-05 0.527E-06 0.746E+01 0.333E-05 -.476E-06 -.830E+00
-.759E-06 -.140E-05 -.102E+03 0.135E-12 -.355E-14 0.109E+03 0.378E-06 -.512E-06 -.746E+01 0.778E-06 0.135E-05 0.830E+00
0.294E-05 -.103E-05 -.102E+03 -.154E-13 -.718E-13 0.109E+03 0.315E-07 0.152E-06 -.746E+01 -.310E-05 0.124E-05 0.830E+00
0.492E-07 0.729E-06 0.102E+03 0.509E-14 -.444E-14 -.109E+03 0.354E-06 -.730E-06 0.746E+01 -.152E-06 -.869E-06 -.830E+00
0.670E-06 0.956E-06 0.102E+03 0.737E-13 0.115E-13 -.109E+03 -.977E-06 0.148E-06 0.746E+01 -.242E-06 -.806E-06 -.830E+00
0.228E-05 0.293E-06 -.102E+03 0.119E-12 -.480E-13 0.109E+03 0.119E-05 -.204E-06 -.746E+01 -.204E-05 -.377E-06 0.830E+00
0.422E-06 -.380E-06 -.102E+03 -.426E-13 -.426E-13 0.109E+03 -.232E-06 0.877E-06 -.746E+01 -.480E-06 0.340E-06 0.830E+00
0.189E-06 -.349E-04 0.102E+03 -.355E-13 -.764E-13 -.109E+03 0.328E-06 0.168E-04 0.746E+01 -.265E-06 0.369E-05 -.830E+00
0.303E-07 -.123E-05 0.102E+03 0.693E-13 -.195E-16 -.109E+03 -.715E-06 -.173E-07 0.746E+01 -.646E-06 0.126E-05 -.830E+00
-.217E-05 0.325E-06 -.102E+03 0.128E-12 0.249E-13 0.109E+03 0.357E-06 -.240E-06 -.746E+01 0.226E-05 -.406E-06 0.830E+00
-.168E-05 -.110E-05 -.102E+03 -.337E-13 -.674E-13 0.109E+03 -.632E-06 0.229E-06 -.746E+01 0.171E-05 0.165E-05 0.830E+00
-.350E-06 0.289E-05 0.102E+03 -.329E-13 0.000E+00 -.109E+03 0.273E-06 -.108E-05 0.746E+01 0.422E-06 -.218E-05 -.830E+00
-.553E-06 0.676E-06 0.102E+03 0.702E-13 -.888E-15 -.109E+03 -.528E-06 0.169E-06 0.746E+01 0.609E-06 -.544E-06 -.830E+00
0.577E-06 -.128E-07 -.102E+03 0.924E-13 -.249E-13 0.109E+03 0.126E-05 -.227E-06 -.746E+01 -.117E-05 -.894E-07 0.830E+00
-.668E-06 0.193E-07 -.102E+03 -.639E-13 -.782E-13 0.109E+03 -.273E-06 0.102E-05 -.746E+01 0.594E-06 -.172E-06 0.830E+00
-.163E-05 -.471E-06 0.102E+03 -.284E-13 0.497E-13 -.109E+03 0.152E-06 -.126E-05 0.746E+01 0.164E-05 0.365E-06 -.830E+00
0.133E-05 -.119E-05 0.102E+03 0.355E-13 0.702E-14 -.109E+03 -.102E-05 0.146E-06 0.746E+01 -.103E-05 0.108E-05 -.830E+00
-----------------------------------------------------------------------------------------------
0.126E-04 0.145E-04 0.319E-04 -.460E-13 -.121E-14 -.568E-13 0.363E-04 0.163E-05 -.391E-04 -.110E-04 -.916E-05 -.110E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.90571 1.90571 4.78551 0.000010 -0.000005 -0.000017
1.90571 0.00000 7.17827 -0.000009 0.000009 -0.000007
0.00000 0.00000 0.00000 -0.000004 -0.000003 -0.000017
0.00000 1.90571 2.39276 -0.000012 0.000003 0.000001
5.71714 1.90571 4.78551 0.000035 0.000015 0.000037
5.71714 0.00000 7.17827 -0.000022 -0.000015 -0.000009
3.81143 0.00000 0.00000 0.000004 -0.000004 -0.000006
3.81143 1.90571 2.39276 -0.000015 0.000015 0.000003
1.90571 5.71714 4.78551 0.000002 0.000000 0.000011
1.90571 3.81143 7.17827 -0.000006 -0.000011 0.000020
0.00000 3.81143 0.00000 -0.000014 -0.000000 0.000008
0.00000 5.71714 2.39276 0.000015 -0.000021 -0.000011
5.71714 5.71714 4.78551 -0.000006 0.000011 -0.000014
5.71714 3.81143 7.17827 0.000011 0.000007 -0.000013
3.81143 3.81143 0.00000 0.000029 0.000004 -0.000002
3.81143 5.71714 2.39276 0.000009 0.000001 0.000002
0.00000 1.90571 4.38790 0.000000 -0.000000 -0.139503
1.90571 1.90571 6.78065 -0.000001 0.000001 -0.139503
1.90571 0.00000 5.18313 -0.000000 -0.000001 0.139504
0.00000 0.00000 7.57589 -0.000002 0.000000 0.139483
1.90571 0.00000 9.17341 0.000013 -0.000001 -0.139507
0.00000 0.00000 1.99514 -0.000001 0.000001 -0.139483
0.00000 1.90571 0.39762 -0.000000 0.000012 0.139507
1.90571 1.90571 2.79038 -0.000002 0.000001 0.139504
3.81143 1.90571 4.38790 0.000000 -0.000000 -0.139502
5.71714 1.90571 6.78065 -0.000001 0.000001 -0.139502
5.71714 0.00000 5.18313 -0.000001 -0.000001 0.139504
3.81143 0.00000 7.57589 -0.000002 0.000000 0.139503
5.71714 0.00000 9.17341 -0.000013 -0.000000 -0.139506
3.81143 0.00000 1.99514 -0.000001 0.000001 -0.139503
3.81143 1.90571 0.39762 -0.000001 -0.000001 0.139503
5.71714 1.90571 2.79038 -0.000002 0.000001 0.139503
0.00000 5.71714 4.38790 -0.000000 -0.000001 -0.139503
1.90571 5.71714 6.78065 -0.000001 0.000000 -0.139502
1.90571 3.81143 5.18313 -0.000001 -0.000001 0.139503
0.00000 3.81143 7.57589 -0.000001 0.000000 0.139503
1.90571 3.81143 9.17341 0.000001 -0.000000 -0.139502
0.00000 3.81143 1.99514 -0.000001 0.000001 -0.139502
0.00000 5.71714 0.39762 -0.000001 -0.000015 0.139507
1.90571 5.71714 2.79038 -0.000002 -0.000000 0.139504
3.81143 5.71714 4.38790 -0.000000 -0.000000 -0.139502
5.71714 5.71714 6.78065 -0.000001 0.000001 -0.139503
5.71714 3.81143 5.18313 -0.000000 -0.000001 0.139503
3.81143 3.81143 7.57589 -0.000001 0.000000 0.139504
5.71714 3.81143 9.17341 -0.000000 -0.000000 -0.139502
3.81143 3.81143 1.99514 -0.000001 0.000001 -0.139503
3.81143 5.71714 0.39762 -0.000001 -0.000002 0.139503
5.71714 5.71714 2.79038 -0.000002 -0.000000 0.139504
-----------------------------------------------------------------------------------
total drift: 0.000038 0.000007 -0.000018
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -441.6053889412 eV
energy without entropy= -441.6053889412 energy(sigma->0) = -441.60538894
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2610: real time 0.2617
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 9439.9228: real time 9440.7342
--------------------------------------------------------------------------------------------------------
plasma frequency squared (from intraband transitions) (eV^2)
--------------------------------------------------------------------------------------
0.000 0.000 0.000
0.000 0.000 -0.000
0.000 -0.000 0.000
electrical conductivity sigma (Mega S m-1) (frequency dependency in vasprun.xml)
--------------------------------------------------------------------------------------
0.000 0.000 0.000
0.000 0.000 -0.000
0.000 -0.000 0.000
plasma frequency squared (from interband transitions, int dw w eps(2)(w)) (eV^2)
--------------------------------------------------------------------------------------
639.094 0.000 -0.001 -0.002 0.000 0.002
-0.001 0.002 639.095 0.000 0.009 -0.005
0.000 -0.002 0.009 0.005 636.883 0.000
--------------------------------------------------------------------------------------
sumrule: sum of plasma frequencies squared should yield (valence only): 952.051
Anomalous Hall contribution (eV) 2/pi Imag((f_n-f_m)<u_m| d/dk_a u_n> <u_m| d/dk_b u_n>^*)
--------------------------------------------------------------------------------------
0.000 -0.000 0.000
0.000 0.000 -0.000
-0.000 0.000 0.000
frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) density-density
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------------------------------
0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00
0.63790E+00 0.48813E-01 0.48813E-01 0.39176E-01 0.48936E-04 0.12899E-03 0.59114E-04
0.12758E+01 0.12883E+00 0.12883E+00 0.96691E-01 0.24919E-04 0.65701E-04 0.30113E-04
0.19137E+01 0.53451E+00 0.53451E+00 0.22995E+00 0.16650E-04 0.43979E-04 0.20157E-04
0.25516E+01 0.29792E+01 0.29792E+01 0.11292E+01 0.12510E-04 0.33044E-04 0.15176E-04
0.31895E+01 0.71831E+01 0.71831E+01 0.88584E+01 0.10095E-04 0.26496E-04 0.11954E-04
0.38274E+01 0.10204E+02 0.10204E+02 0.92038E+01 0.77484E-05 0.21857E-04 0.97212E-05
0.44653E+01 0.88705E+01 0.88705E+01 0.49408E+01 0.68064E-05 0.20038E-04 0.97288E-05
0.51032E+01 0.65034E+01 0.65034E+01 0.37251E+01 0.59293E-05 0.16695E-04 0.79117E-05
0.57411E+01 0.44262E+01 0.44262E+01 0.43392E+01 0.57327E-05 0.14519E-04 0.66203E-05
0.63790E+01 0.60590E+01 0.60590E+01 0.72306E+01 0.53171E-05 0.13460E-04 0.61531E-05
0.70169E+01 0.70764E+01 0.70764E+01 0.12353E+02 0.50835E-05 0.12514E-04 0.60316E-05
0.76548E+01 0.39251E+01 0.39251E+01 0.70328E+01 0.37008E-05 0.10938E-04 0.52684E-05
0.82927E+01 0.29782E+01 0.29782E+01 0.46971E+01 0.40012E-05 0.10734E-04 0.50415E-05
0.89306E+01 0.24562E+01 0.24562E+01 0.34788E+01 0.38846E-05 0.10164E-04 0.48814E-05
0.95685E+01 0.15924E+01 0.15924E+01 0.17559E+01 0.36985E-05 0.90401E-05 0.41762E-05
0.10206E+02 0.12617E+01 0.12617E+01 0.92577E+00 0.34115E-05 0.82769E-05 0.37131E-05
0.10844E+02 0.10713E+01 0.10713E+01 0.70976E+00 0.28494E-05 0.78817E-05 0.35956E-05
0.11482E+02 0.10104E+01 0.10104E+01 0.39348E+00 0.27931E-05 0.76975E-05 0.36525E-05
0.12120E+02 0.11831E+01 0.11831E+01 0.52594E+00 0.27106E-05 0.70488E-05 0.31912E-05
0.12758E+02 0.97183E+00 0.97183E+00 0.55448E+00 0.25888E-05 0.66891E-05 0.29709E-05
0.13396E+02 0.99088E+00 0.99088E+00 0.99850E+00 0.24934E-05 0.66146E-05 0.30498E-05
0.14034E+02 0.93964E+00 0.93964E+00 0.10199E+01 0.23857E-05 0.64241E-05 0.30252E-05
0.14672E+02 0.11121E+01 0.11121E+01 0.14442E+01 0.22569E-05 0.60508E-05 0.27771E-05
0.15310E+02 0.12212E+01 0.12212E+01 0.95697E+00 0.22571E-05 0.60149E-05 0.28768E-05
0.15948E+02 0.10464E+01 0.10464E+01 0.86073E+00 0.22405E-05 0.55809E-05 0.25312E-05
0.16585E+02 0.12434E+01 0.12434E+01 0.98530E+00 0.20997E-05 0.53609E-05 0.24891E-05
0.17223E+02 0.11300E+01 0.11300E+01 0.10358E+01 0.20853E-05 0.51552E-05 0.23545E-05
0.17861E+02 0.96377E+00 0.96377E+00 0.90470E+00 0.16164E-05 0.54118E-05 0.25575E-05
0.18499E+02 0.97177E+00 0.97177E+00 0.10232E+01 0.19380E-05 0.56295E-05 0.25922E-05
0.19137E+02 0.14060E+01 0.14060E+01 0.12839E+01 0.21462E-05 0.53977E-05 0.25801E-05
0.19775E+02 0.13254E+01 0.13254E+01 0.10893E+01 0.21647E-05 0.47398E-05 0.24402E-05
0.20413E+02 0.13645E+01 0.13645E+01 0.76341E+00 0.23098E-05 0.46773E-05 0.15986E-05
0.21051E+02 0.12047E+01 0.12047E+01 0.10137E+01 0.21016E-05 0.49664E-05 0.18268E-05
0.21689E+02 0.12329E+01 0.12329E+01 0.15594E+01 0.18053E-05 0.45877E-05 0.22464E-05
0.22327E+02 0.98240E+00 0.98240E+00 0.12348E+01 0.13870E-05 0.43563E-05 0.23951E-05
0.22964E+02 0.96710E+00 0.96710E+00 0.91422E+00 0.16556E-05 0.45587E-05 0.23811E-05
0.23602E+02 0.85208E+00 0.85208E+00 0.82602E+00 0.16315E-05 0.44236E-05 0.22839E-05
0.24240E+02 0.10252E+01 0.10252E+01 0.97703E+00 0.16134E-05 0.44343E-05 0.22363E-05
0.24878E+02 0.10973E+01 0.10973E+01 0.82189E+00 0.15194E-05 0.43621E-05 0.22301E-05
0.25516E+02 0.85161E+00 0.85161E+00 0.89936E+00 0.15083E-05 0.42796E-05 0.22074E-05
0.26154E+02 0.61033E+00 0.61033E+00 0.65966E+00 0.14685E-05 0.41836E-05 0.21665E-05
0.26792E+02 0.52087E+00 0.52087E+00 0.61688E+00 0.14664E-05 0.41515E-05 0.20536E-05
0.27430E+02 0.59127E+00 0.59127E+00 0.57118E+00 0.14422E-05 0.40918E-05 0.20378E-05
0.28068E+02 0.62132E+00 0.62132E+00 0.53323E+00 0.14807E-05 0.41336E-05 0.20910E-05
0.28706E+02 0.40920E+00 0.40920E+00 0.45253E+00 0.14309E-05 0.41399E-05 0.21620E-05
0.29344E+02 0.40786E+00 0.40786E+00 0.34920E+00 0.14422E-05 0.40231E-05 0.20449E-05
0.29981E+02 0.37590E+00 0.37590E+00 0.32182E+00 0.14254E-05 0.39040E-05 0.19865E-05
0.30619E+02 0.31715E+00 0.31715E+00 0.39047E+00 0.13855E-05 0.40801E-05 0.20934E-05
0.31257E+02 0.32412E+00 0.32412E+00 0.36420E+00 0.13650E-05 0.40510E-05 0.21374E-05
0.31895E+02 0.30344E+00 0.30344E+00 0.34911E+00 0.13778E-05 0.39918E-05 0.20995E-05
0.32533E+02 0.37444E+00 0.37444E+00 0.36205E+00 0.13374E-05 0.40267E-05 0.20498E-05
0.33171E+02 0.35172E+00 0.35172E+00 0.34911E+00 0.13399E-05 0.40786E-05 0.21140E-05
0.33809E+02 0.35533E+00 0.35533E+00 0.33611E+00 0.12994E-05 0.41359E-05 0.22626E-05
0.34447E+02 0.34289E+00 0.34289E+00 0.36443E+00 0.12675E-05 0.44335E-05 0.21654E-05
0.35085E+02 0.58295E+00 0.58295E+00 0.41129E+00 0.12670E-05 0.43197E-05 0.24959E-05
0.35723E+02 0.19052E+01 0.19052E+01 0.19608E+01 0.13786E-05 0.44534E-05 0.22872E-05
0.36360E+02 0.21927E+01 0.21928E+01 0.34360E+01 0.11904E-05 0.44406E-05 0.23406E-05
0.36998E+02 0.16140E+01 0.16140E+01 0.83894E+00 0.13348E-05 0.47998E-05 0.26092E-05
0.37636E+02 0.78175E+00 0.78175E+00 0.44561E+00 0.99777E-06 0.50024E-05 0.25322E-05
0.38274E+02 0.80885E+00 0.80885E+00 0.97651E+00 0.14422E-05 0.42594E-05 0.21157E-05
0.38912E+02 0.84457E+00 0.84457E+00 0.11709E+01 0.14314E-05 0.45956E-05 0.24783E-05
0.39550E+02 0.84956E+00 0.84956E+00 0.71780E+00 0.23878E-06 0.55883E-05 0.16947E-05
0.40188E+02 0.53389E+00 0.53390E+00 0.39351E+00 0.81280E-06 0.41590E-05 0.22974E-05
0.40826E+02 0.32880E+00 0.32879E+00 0.33043E+00 0.69263E-06 0.76543E-05 0.32559E-05
0.41464E+02 0.31327E+00 0.31327E+00 0.27577E+00 0.28364E-06 0.86815E-05 0.21576E-05
0.42102E+02 0.27137E+00 0.27140E+00 0.22797E+00-0.59928E-05 0.11898E-04-0.22983E-05
0.42739E+02 0.23151E+00 0.23151E+00 0.20855E+00-0.60581E-05-0.20110E-04-0.14723E-04
0.43377E+02 0.20986E+00 0.20987E+00 0.19088E+00-0.15247E-04-0.31505E-04-0.13580E-04
0.44015E+02 0.18527E+00 0.18526E+00 0.17575E+00 0.63643E-04 0.54973E-04-0.31039E-04
0.44653E+02 0.16306E+00 0.16309E+00 0.15264E+00 0.10856E-04 0.32369E-04-0.32600E-05
0.45291E+02 0.16103E+00 0.16109E+00 0.13137E+00-0.32619E-04 0.98011E-04-0.97141E-05
0.45929E+02 0.13011E+00 0.13017E+00 0.13325E+00 0.66787E-04 0.88515E-04 0.99683E-04
0.46567E+02 0.12412E+00 0.12427E+00 0.11217E+00 0.22302E-04 0.26873E-03 0.67721E-04
0.47205E+02 0.12541E+00 0.12563E+00 0.11248E+00 0.22181E-03 0.17983E-03-0.12799E-03
0.47843E+02 0.12690E+00 0.12719E+00 0.10606E+00 0.81602E-04-0.25417E-03 0.14268E-03
0.48481E+02 0.11287E+00 0.11326E+00 0.10253E+00 0.99622E-04-0.52130E-04 0.31636E-05
0.49118E+02 0.11502E+00 0.11512E+00 0.11761E+00 0.50239E-03-0.26240E-03-0.73700E-04
0.49756E+02 0.12912E+00 0.12890E+00 0.13504E+00-0.66935E-04 0.20696E-04 0.12236E-03
0.50394E+02 0.10843E+00 0.10863E+00 0.10546E+00 0.13901E-04-0.33804E-04-0.83416E-05
0.51032E+02 0.11714E+00 0.11699E+00 0.15328E+00 0.15372E-03 0.19005E-03-0.69275E-04
0.51670E+02 0.62982E-01 0.63196E-01 0.80655E-01-0.12575E-03-0.46044E-05-0.45193E-04
0.52308E+02 0.40818E-01 0.40717E-01 0.54268E-01-0.59774E-04 0.25602E-04-0.86409E-04
0.52946E+02 0.39105E-01 0.39110E-01 0.47207E-01 0.22498E-04-0.32295E-04-0.95190E-06
0.53584E+02 0.43719E-01 0.43722E-01 0.37234E-01-0.11622E-04-0.20890E-04-0.10484E-04
0.54222E+02 0.35505E-01 0.35504E-01 0.38784E-01-0.70859E-05-0.38348E-05-0.83117E-05
0.54860E+02 0.30386E-01 0.30386E-01 0.23222E-01-0.47097E-05-0.30039E-05-0.77946E-05
0.55498E+02 0.32778E-01 0.32778E-01 0.20146E-01-0.37296E-05-0.28174E-05-0.70402E-05
0.56135E+02 0.31193E-01 0.31194E-01 0.19599E-01-0.36417E-05-0.20819E-05-0.68237E-05
0.56773E+02 0.26521E-01 0.26520E-01 0.22830E-01-0.24529E-05-0.25504E-05-0.68420E-05
0.57411E+02 0.32669E-01 0.32672E-01 0.27167E-01-0.16849E-05-0.11098E-06-0.67258E-05
0.58049E+02 0.26346E-01 0.26345E-01 0.23421E-01 0.40001E-05-0.12463E-05-0.83853E-05
0.58687E+02 0.28152E-01 0.28156E-01 0.28960E-01 0.11895E-04-0.10253E-05-0.14207E-04
0.59325E+02 0.29114E-01 0.29135E-01 0.30235E-01 0.97361E-05 0.81577E-05-0.15891E-04
0.59963E+02 0.25851E-01 0.25804E-01 0.24954E-01 0.61157E-04-0.24876E-04-0.21860E-04
0.60601E+02 0.18532E-01 0.18536E-01 0.19708E-01-0.18846E-05 0.19254E-04-0.18405E-04
0.61239E+02 0.17439E-01 0.17367E-01 0.18758E-01 0.48388E-05-0.44737E-05-0.20308E-04
0.61877E+02 0.20099E-01 0.20143E-01 0.19327E-01 0.31236E-04-0.63985E-05 0.33404E-04
0.62514E+02 0.18852E-01 0.18688E-01 0.19133E-01-0.11269E-03 0.41576E-04-0.45770E-04
0.63152E+02 0.15614E-01 0.15617E-01 0.14504E-01-0.33135E-04-0.67160E-04-0.76290E-04
0.63790E+02 0.14129E-01 0.14116E-01 0.13946E-01 0.98263E-05 0.15447E-04 0.35287E-04
0.64428E+02 0.12970E-01 0.12962E-01 0.11077E-01 0.73823E-04 0.39049E-04-0.20291E-04
0.65066E+02 0.94157E-02 0.95273E-02 0.78056E-02 0.13402E-05 0.52451E-05 0.20753E-04
0.65704E+02 0.77761E-02 0.77521E-02 0.66425E-02-0.43394E-05-0.81568E-05-0.21384E-04
0.66342E+02 0.88235E-02 0.88220E-02 0.73621E-02-0.13944E-04-0.23144E-04 0.22954E-05
0.66980E+02 0.64774E-02 0.64778E-02 0.64096E-02-0.49090E-05-0.67046E-05-0.16864E-05
0.67618E+02 0.72171E-02 0.72175E-02 0.69709E-02-0.35001E-05-0.46568E-05-0.88832E-06
0.68256E+02 0.62230E-02 0.62232E-02 0.61784E-02-0.29310E-05-0.36924E-05-0.72199E-06
0.68893E+02 0.80791E-02 0.80792E-02 0.76960E-02-0.26050E-05-0.29767E-05-0.52450E-06
0.69531E+02 0.77198E-02 0.77198E-02 0.81295E-02-0.23060E-05-0.26020E-05-0.44980E-06
0.70169E+02 0.85227E-02 0.85229E-02 0.76707E-02-0.21744E-05-0.22486E-05-0.39077E-06
0.70807E+02 0.54640E-02 0.54641E-02 0.68397E-02-0.20554E-05-0.19690E-05-0.33526E-06
0.71445E+02 0.62871E-02 0.62872E-02 0.71906E-02-0.19876E-05-0.17774E-05-0.28585E-06
0.72083E+02 0.67873E-02 0.67874E-02 0.74023E-02-0.19664E-05-0.15291E-05-0.42055E-06
0.72721E+02 0.71018E-02 0.71019E-02 0.82905E-02-0.16112E-05-0.10985E-05-0.73107E-07
0.73359E+02 0.80646E-02 0.80643E-02 0.56429E-02-0.20541E-05-0.89114E-06-0.45326E-06
0.73997E+02 0.99683E-02 0.99687E-02 0.71461E-02-0.22112E-05-0.11320E-05-0.39991E-06
0.74635E+02 0.93068E-02 0.93065E-02 0.99186E-02-0.23493E-05-0.11901E-05-0.33299E-06
0.75272E+02 0.88557E-02 0.88560E-02 0.15069E-01-0.35227E-05-0.63440E-07-0.13060E-05
0.75910E+02 0.68720E-02 0.68739E-02 0.14266E-01-0.31824E-05-0.14355E-05-0.36671E-05
0.76548E+02 0.73348E-02 0.73369E-02 0.82862E-02 0.67937E-06 0.22910E-05 0.46623E-05
0.77186E+02 0.79335E-02 0.79390E-02 0.73452E-02-0.46944E-05 0.75446E-05-0.16780E-05
0.77824E+02 0.73931E-02 0.73782E-02 0.69189E-02 0.37474E-06 0.47771E-05 0.87697E-06
0.78462E+02 0.91024E-02 0.91104E-02 0.81047E-02 0.36664E-06-0.66141E-05-0.82060E-05
0.79100E+02 0.84784E-02 0.85338E-02 0.79499E-02 0.14841E-04 0.27618E-05-0.88802E-05
0.79738E+02 0.64766E-02 0.64843E-02 0.77313E-02 0.13726E-04 0.83224E-05 0.17308E-04
0.80376E+02 0.50847E-02 0.50773E-02 0.65637E-02 0.79366E-06-0.41191E-05 0.79634E-05
0.81014E+02 0.46691E-02 0.46349E-02 0.49659E-02 0.48755E-05 0.21322E-05 0.13880E-05
0.81652E+02 0.34561E-02 0.34366E-02 0.29591E-02 0.34050E-05 0.30113E-05-0.94658E-05
0.82289E+02 0.36806E-02 0.36819E-02 0.27318E-02 0.25910E-05 0.93348E-06-0.34336E-05
0.82927E+02 0.43199E-02 0.43198E-02 0.53191E-02 0.18295E-05-0.77710E-06-0.50304E-06
0.83565E+02 0.30450E-02 0.30450E-02 0.36583E-02 0.10446E-05-0.70215E-06-0.38655E-06
0.84203E+02 0.28033E-02 0.28032E-02 0.33095E-02 0.69001E-06-0.67926E-06-0.31984E-06
0.84841E+02 0.25606E-02 0.25606E-02 0.28707E-02 0.48369E-06-0.65826E-06-0.28384E-06
0.85479E+02 0.30333E-02 0.30333E-02 0.35473E-02 0.34705E-06-0.63298E-06-0.26274E-06
0.86117E+02 0.24409E-02 0.24409E-02 0.23003E-02 0.25402E-06-0.59838E-06-0.24079E-06
0.86755E+02 0.29273E-02 0.29273E-02 0.34157E-02 0.18492E-06-0.57292E-06-0.23177E-06
0.87393E+02 0.34185E-02 0.34185E-02 0.27222E-02 0.13037E-06-0.53886E-06-0.22061E-06
0.88031E+02 0.39349E-02 0.39349E-02 0.23230E-02 0.89278E-07-0.50981E-06-0.21270E-06
0.88668E+02 0.28056E-02 0.28056E-02 0.21095E-02 0.57400E-07-0.48196E-06-0.20686E-06
0.89306E+02 0.24539E-02 0.24539E-02 0.31688E-02 0.30537E-07-0.45183E-06-0.20164E-06
0.89944E+02 0.26900E-02 0.26900E-02 0.29373E-02 0.83914E-08-0.42734E-06-0.20229E-06
0.90582E+02 0.36713E-02 0.36713E-02 0.31031E-02-0.63401E-08-0.39557E-06-0.19741E-06
0.91220E+02 0.42174E-02 0.42174E-02 0.38557E-02-0.21126E-07-0.36869E-06-0.19312E-06
0.91858E+02 0.40328E-02 0.40328E-02 0.53646E-02-0.19598E-07-0.33428E-06-0.19334E-06
0.92496E+02 0.40687E-02 0.40687E-02 0.40077E-02-0.44213E-07-0.30978E-06-0.18875E-06
0.93134E+02 0.25345E-02 0.25345E-02 0.28308E-02-0.67932E-07-0.28240E-06-0.19235E-06
0.93772E+02 0.28357E-02 0.28357E-02 0.45749E-02-0.60287E-07-0.26258E-06-0.17558E-06
0.94410E+02 0.24575E-02 0.24575E-02 0.28148E-02-0.73412E-07-0.23337E-06-0.19033E-06
0.95047E+02 0.28868E-02 0.28868E-02 0.17561E-02-0.49394E-07-0.17587E-06-0.18340E-06
0.95685E+02 0.25812E-02 0.25812E-02 0.15876E-02-0.47631E-07-0.16530E-06-0.15053E-06
0.96323E+02 0.23798E-02 0.23798E-02 0.25119E-02-0.12597E-06-0.98146E-07-0.19759E-06
0.96961E+02 0.21368E-02 0.21366E-02 0.16179E-02-0.12299E-06-0.88913E-08-0.23165E-06
0.97599E+02 0.18446E-02 0.18442E-02 0.10664E-02-0.22756E-06-0.78620E-07-0.33114E-06
0.98237E+02 0.21636E-02 0.21641E-02 0.10510E-02-0.16477E-06 0.48907E-06-0.58335E-06
0.98875E+02 0.19977E-02 0.19970E-02 0.14126E-02-0.43944E-07-0.27842E-06 0.14932E-06
0.99513E+02 0.14250E-02 0.14255E-02 0.10545E-02 0.14937E-06 0.30266E-06-0.43437E-06
0.10015E+03 0.13294E-02 0.13300E-02 0.72617E-03-0.91922E-06 0.16145E-06-0.17188E-05
0.10079E+03 0.11989E-02 0.11982E-02 0.70274E-03-0.14950E-05 0.25543E-05-0.87703E-07
0.10143E+03 0.10898E-02 0.10938E-02 0.84372E-03 0.89866E-06 0.48727E-05-0.20732E-05
0.10206E+03 0.10533E-02 0.10485E-02 0.11247E-02-0.24913E-05-0.42790E-05-0.49083E-05
0.10270E+03 0.10469E-02 0.10527E-02 0.10543E-02 0.59341E-05-0.21298E-05 0.35353E-05
0.10334E+03 0.10274E-02 0.10459E-02 0.74993E-03 0.28520E-05 0.11153E-05-0.59471E-05
0.10398E+03 0.99783E-03 0.10116E-02 0.62110E-03-0.36023E-05-0.44148E-05 0.12768E-05
0.10462E+03 0.71929E-03 0.71703E-03 0.55941E-03-0.82404E-06 0.11669E-05 0.37195E-05
0.10525E+03 0.45221E-03 0.45265E-03 0.41785E-03-0.57585E-05-0.51955E-05-0.16189E-05
0.10589E+03 0.21834E-03 0.21623E-03 0.20622E-03-0.12962E-05-0.39501E-06 0.24111E-05
0.10653E+03 0.15244E-03 0.15251E-03 0.14714E-03-0.28971E-06-0.53477E-06 0.56491E-06
0.10717E+03 0.14138E-03 0.14142E-03 0.13755E-03-0.12240E-06-0.59708E-06 0.28353E-06
0.10781E+03 0.13490E-03 0.13492E-03 0.13187E-03-0.81049E-07-0.58280E-06 0.17308E-06
0.10844E+03 0.13002E-03 0.13004E-03 0.12751E-03-0.66088E-07-0.55510E-06 0.11448E-06
0.10908E+03 0.12597E-03 0.12598E-03 0.12382E-03-0.59671E-07-0.52623E-06 0.78639E-07
0.10972E+03 0.12242E-03 0.12242E-03 0.12052E-03-0.56614E-07-0.49916E-06 0.54719E-07
0.11036E+03 0.11920E-03 0.11921E-03 0.11752E-03-0.55032E-07-0.47452E-06 0.37782E-07
0.11100E+03 0.11624E-03 0.11625E-03 0.11472E-03-0.54136E-07-0.45226E-06 0.25270E-07
0.11163E+03 0.11348E-03 0.11349E-03 0.11209E-03-0.53569E-07-0.43215E-06 0.15730E-07
0.11227E+03 0.11088E-03 0.11089E-03 0.10959E-03-0.53153E-07-0.41390E-06 0.82796E-08
0.11291E+03 0.10842E-03 0.10842E-03 0.10722E-03-0.52803E-07-0.39727E-06 0.23505E-08
0.11355E+03 0.10607E-03 0.10607E-03 0.10495E-03-0.52470E-07-0.38204E-06-0.24382E-08
0.11418E+03 0.10382E-03 0.10382E-03 0.10277E-03-0.52134E-07-0.36803E-06-0.63517E-08
0.11482E+03 0.10166E-03 0.10166E-03 0.10067E-03-0.51781E-07-0.35509E-06-0.95799E-08
0.11546E+03 0.99587E-04 0.99589E-04 0.98650E-04-0.51408E-07-0.34307E-06-0.12263E-07
0.11610E+03 0.97588E-04 0.97590E-04 0.96698E-04-0.51012E-07-0.33187E-06-0.14505E-07
0.11674E+03 0.95658E-04 0.95660E-04 0.94811E-04-0.50595E-07-0.32140E-06-0.16386E-07
0.11737E+03 0.93793E-04 0.93794E-04 0.92984E-04-0.50157E-07-0.31158E-06-0.17971E-07
0.11801E+03 0.91988E-04 0.91989E-04 0.91213E-04-0.49702E-07-0.30234E-06-0.19307E-07
0.11865E+03 0.90239E-04 0.90240E-04 0.89496E-04-0.49231E-07-0.29363E-06-0.20434E-07
0.11929E+03 0.88542E-04 0.88544E-04 0.87829E-04-0.48745E-07-0.28539E-06-0.21385E-07
0.11993E+03 0.86896E-04 0.86898E-04 0.86210E-04-0.48248E-07-0.27758E-06-0.22185E-07
0.12056E+03 0.85298E-04 0.85299E-04 0.84637E-04-0.47742E-07-0.27016E-06-0.22855E-07
0.12120E+03 0.83744E-04 0.83745E-04 0.83107E-04-0.47227E-07-0.26311E-06-0.23415E-07
0.12184E+03 0.82234E-04 0.82235E-04 0.81618E-04-0.46707E-07-0.25639E-06-0.23879E-07
0.12248E+03 0.80764E-04 0.80765E-04 0.80168E-04-0.46181E-07-0.24997E-06-0.24259E-07
0.12312E+03 0.79334E-04 0.79335E-04 0.78757E-04-0.45652E-07-0.24384E-06-0.24566E-07
0.12375E+03 0.77941E-04 0.77942E-04 0.77382E-04-0.45121E-07-0.23797E-06-0.24810E-07
0.12439E+03 0.76584E-04 0.76585E-04 0.76042E-04-0.44589E-07-0.23234E-06-0.24998E-07
0.12503E+03 0.75262E-04 0.75263E-04 0.74736E-04-0.44057E-07-0.22694E-06-0.25137E-07
0.12567E+03 0.73973E-04 0.73974E-04 0.73462E-04-0.43525E-07-0.22176E-06-0.25233E-07
0.12630E+03 0.72716E-04 0.72716E-04 0.72219E-04-0.42994E-07-0.21677E-06-0.25292E-07
0.12694E+03 0.71490E-04 0.71490E-04 0.71007E-04-0.42466E-07-0.21197E-06-0.25316E-07
frequency dependent REAL DIELECTRIC FUNCTION (independent particle, no local field effects) density-density
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------------------------------
0.00000E+00 0.74736E+01 0.74736E+01 0.71680E+01 0.31890E-03 0.84653E-03 0.38662E-03
0.63790E+00 0.76228E+01 0.76228E+01 0.72887E+01 0.67559E-05 0.23837E-04 0.95923E-05
0.12758E+01 0.81539E+01 0.81539E+01 0.77028E+01 0.10273E-05 0.87703E-05 0.26854E-05
0.19137E+01 0.96235E+01 0.96235E+01 0.86596E+01-0.88638E-07 0.59250E-05 0.13769E-05
0.25516E+01 0.10520E+02 0.10520E+02 0.11548E+02-0.38361E-06 0.49063E-05 0.88104E-06
0.31895E+01 0.11465E+02 0.11465E+02 0.86344E+01-0.84465E-06 0.45435E-05 0.77909E-06
0.38274E+01 0.58534E+01 0.58534E+01 0.55437E+01-0.78625E-06 0.46924E-05 0.12750E-05
0.44653E+01 0.39417E+01 0.39417E+01 0.26098E+01-0.51917E-06 0.38217E-05 0.38714E-06
0.51032E+01-0.15192E+00-0.15192E+00 0.46394E+01-0.29170E-06 0.31906E-05-0.22953E-06
0.57411E+01 0.18312E+01 0.18312E+01 0.49887E+01-0.32816E-06 0.39138E-05 0.45647E-06
0.63790E+01 0.24096E+01 0.24096E+01 0.59460E+01-0.56702E-06 0.38005E-05 0.25588E-06
0.70169E+01 0.17238E+00 0.17238E+00 0.12380E+01-0.64695E-06 0.40850E-05 0.54506E-06
0.76548E+01-0.19005E+01-0.19005E+01-0.34055E+01-0.12722E-05 0.37317E-05 0.35977E-06
0.82927E+01-0.17786E+00-0.17786E+00-0.13906E+01-0.36270E-06 0.38200E-05 0.27098E-06
0.89306E+01-0.96046E+00-0.96046E+00-0.29955E+01-0.69032E-06 0.36451E-05 0.14020E-06
0.95685E+01-0.29127E+00-0.29127E+00-0.21503E+01-0.63353E-06 0.35826E-05 0.90921E-07
0.10206E+02-0.12352E+00-0.12352E+00-0.14553E+01-0.95608E-06 0.36799E-05 0.32944E-06
0.10844E+02 0.18943E+00 0.18943E+00-0.70243E+00-0.10306E-05 0.38087E-05 0.41122E-06
0.11482E+02 0.50328E+00 0.50328E+00 0.10882E+00-0.88847E-06 0.36505E-05 0.16432E-06
0.12120E+02 0.57353E+00 0.57353E+00 0.38128E+00-0.85824E-06 0.37909E-05 0.29343E-06
0.12758E+02 0.68906E+00 0.68906E+00 0.79194E+00-0.84572E-06 0.40306E-05 0.47550E-06
0.13396E+02 0.83337E+00 0.83337E+00 0.11522E+01-0.84037E-06 0.42330E-05 0.49281E-06
0.14034E+02 0.10017E+01 0.10017E+01 0.83907E+00-0.89090E-06 0.40863E-05 0.49526E-06
0.14672E+02 0.11520E+01 0.11520E+01 0.90788E+00-0.84206E-06 0.39048E-05 0.30315E-06
0.15310E+02 0.11158E+01 0.11158E+01 0.69200E+00-0.86440E-06 0.40594E-05 0.39720E-06
0.15948E+02 0.11484E+01 0.11484E+01 0.83869E+00-0.74350E-06 0.40750E-05 0.41525E-06
0.16585E+02 0.93862E+00 0.93862E+00 0.94517E+00-0.10594E-05 0.40232E-05 0.31338E-06
0.17223E+02 0.92967E+00 0.92967E+00 0.98721E+00-0.98464E-06 0.46070E-05 0.64931E-06
0.17861E+02 0.10093E+01 0.10093E+01 0.93300E+00-0.69297E-06 0.46854E-05 0.88222E-06
0.18499E+02 0.12431E+01 0.12431E+01 0.92100E+00-0.10462E-05 0.42999E-05 0.33662E-06
0.19137E+02 0.11636E+01 0.11636E+01 0.11576E+01-0.71222E-06 0.38206E-05 0.16096E-06
0.19775E+02 0.94258E+00 0.94258E+00 0.50702E+00-0.83635E-06 0.41407E-05 0.15017E-07
0.20413E+02 0.77844E+00 0.77844E+00 0.93582E+00-0.72861E-06 0.42463E-05 0.32722E-06
0.21051E+02 0.71827E+00 0.71827E+00 0.98246E+00-0.13746E-05 0.44007E-05 0.77065E-06
0.21689E+02 0.51809E+00 0.51809E+00 0.96291E+00-0.13431E-05 0.47736E-05 0.68558E-06
0.22327E+02 0.61238E+00 0.61238E+00 0.38307E+00-0.10839E-05 0.47912E-05 0.95375E-06
0.22964E+02 0.52001E+00 0.52001E+00 0.32012E+00-0.10782E-05 0.45288E-05 0.38356E-06
0.23602E+02 0.67233E+00 0.67233E+00 0.60655E+00-0.11636E-05 0.47897E-05 0.52558E-06
0.24240E+02 0.71493E+00 0.71493E+00 0.64532E+00-0.12582E-05 0.48840E-05 0.56395E-06
0.24878E+02 0.59601E+00 0.59601E+00 0.57023E+00-0.11736E-05 0.47945E-05 0.38629E-06
0.25516E+02 0.20691E+00 0.20691E+00 0.44721E+00-0.11972E-05 0.48633E-05 0.39672E-06
0.26154E+02 0.41176E+00 0.41176E+00 0.47233E+00-0.11838E-05 0.49158E-05 0.35460E-06
0.26792E+02 0.53825E+00 0.53825E+00 0.51119E+00-0.12704E-05 0.50580E-05 0.39197E-06
0.27430E+02 0.63289E+00 0.63289E+00 0.50447E+00-0.12217E-05 0.53115E-05 0.60894E-06
0.28068E+02 0.52998E+00 0.52998E+00 0.52968E+00-0.12945E-05 0.53693E-05 0.53502E-06
0.28706E+02 0.52145E+00 0.52145E+00 0.55599E+00-0.13364E-05 0.54912E-05 0.56569E-06
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0.12630E+03 0.95732E+00 0.95732E+00 0.95753E+00 0.49546E-07-0.73096E-06-0.18895E-07
0.12694E+03 0.95778E+00 0.95778E+00 0.95799E+00 0.49172E-07-0.72098E-06-0.17882E-07
frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) current-current (2nd set in vasprun.xml)
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------------------------------
0.00000E+00 0.20303E+02 0.20303E+02 0.19344E+02 0.49849E-03 0.13327E-02 0.60659E-03
0.63790E+00 0.21250E+01 0.21250E+01 0.20107E+01 0.49852E-04 0.13329E-03 0.60669E-04
0.12758E+01 0.12504E+01 0.12504E+01 0.11474E+01 0.24927E-04 0.66672E-04 0.30349E-04
0.19137E+01 0.14390E+01 0.14390E+01 0.10307E+01 0.16595E-04 0.44478E-04 0.20246E-04
0.25516E+01 0.37211E+01 0.37211E+01 0.19615E+01 0.12461E-04 0.33378E-04 0.15222E-04
0.31895E+01 0.78470E+01 0.78470E+01 0.93242E+01 0.10032E-04 0.26755E-04 0.11991E-04
0.38274E+01 0.10449E+02 0.10449E+02 0.94373E+01 0.77026E-05 0.22088E-04 0.97832E-05
0.44653E+01 0.90020E+01 0.90020E+01 0.50074E+01 0.67800E-05 0.20198E-04 0.97398E-05
0.51032E+01 0.64508E+01 0.64508E+01 0.38674E+01 0.59164E-05 0.16812E-04 0.78978E-05
0.57411E+01 0.44536E+01 0.44536E+01 0.44762E+01 0.57197E-05 0.14652E-04 0.66345E-05
0.63790E+01 0.61051E+01 0.61051E+01 0.73861E+01 0.52980E-05 0.13576E-04 0.61588E-05
0.70169E+01 0.70518E+01 0.70518E+01 0.12356E+02 0.50648E-05 0.12628E-04 0.60458E-05
0.76548E+01 0.38469E+01 0.38469E+01 0.69136E+01 0.36668E-05 0.11033E-04 0.52767E-05
0.82927E+01 0.29509E+01 0.29509E+01 0.46404E+01 0.39923E-05 0.10824E-04 0.50472E-05
0.89306E+01 0.24120E+01 0.24120E+01 0.33878E+01 0.38686E-05 0.10245E-04 0.48839E-05
0.95685E+01 0.15656E+01 0.15656E+01 0.16894E+01 0.36853E-05 0.91144E-05 0.41778E-05
0.10206E+02 0.12393E+01 0.12393E+01 0.87699E+00 0.33925E-05 0.83484E-05 0.37195E-05
0.10844E+02 0.10561E+01 0.10561E+01 0.67795E+00 0.28303E-05 0.79514E-05 0.36031E-05
0.11482E+02 0.10016E+01 0.10016E+01 0.37807E+00 0.27774E-05 0.77603E-05 0.36548E-05
0.12120E+02 0.11759E+01 0.11759E+01 0.51553E+00 0.26963E-05 0.71111E-05 0.31960E-05
0.12758E+02 0.96691E+00 0.96691E+00 0.55114E+00 0.25753E-05 0.67519E-05 0.29782E-05
0.13396E+02 0.98827E+00 0.98827E+00 0.10010E+01 0.24808E-05 0.66778E-05 0.30570E-05
0.14034E+02 0.93971E+00 0.93971E+00 0.10174E+01 0.23729E-05 0.64820E-05 0.30321E-05
0.14672E+02 0.11144E+01 0.11144E+01 0.14430E+01 0.22454E-05 0.61034E-05 0.27808E-05
0.15310E+02 0.12228E+01 0.12228E+01 0.95288E+00 0.22457E-05 0.60677E-05 0.28820E-05
0.15948E+02 0.10484E+01 0.10484E+01 0.85866E+00 0.22314E-05 0.56318E-05 0.25364E-05
0.16585E+02 0.12426E+01 0.12426E+01 0.98460E+00 0.20868E-05 0.54092E-05 0.24929E-05
0.17223E+02 0.11291E+01 0.11291E+01 0.10357E+01 0.20738E-05 0.52090E-05 0.23621E-05
0.17861E+02 0.96385E+00 0.96385E+00 0.90392E+00 0.16089E-05 0.54644E-05 0.25678E-05
0.18499E+02 0.97446E+00 0.97446E+00 0.10222E+01 0.19263E-05 0.56756E-05 0.25956E-05
0.19137E+02 0.14077E+01 0.14077E+01 0.12857E+01 0.21387E-05 0.54371E-05 0.25816E-05
0.19775E+02 0.13248E+01 0.13248E+01 0.10841E+01 0.21561E-05 0.47815E-05 0.24404E-05
0.20413E+02 0.13623E+01 0.13623E+01 0.76280E+00 0.23029E-05 0.47188E-05 0.16017E-05
0.21051E+02 0.12020E+01 0.12020E+01 0.10135E+01 0.20884E-05 0.50082E-05 0.18340E-05
0.21689E+02 0.12283E+01 0.12283E+01 0.15592E+01 0.17929E-05 0.46320E-05 0.22526E-05
0.22327E+02 0.97891E+00 0.97891E+00 0.12291E+01 0.13774E-05 0.43993E-05 0.24038E-05
0.22964E+02 0.96282E+00 0.96282E+00 0.90809E+00 0.16462E-05 0.45979E-05 0.23843E-05
0.23602E+02 0.84929E+00 0.84929E+00 0.82263E+00 0.16216E-05 0.44642E-05 0.22883E-05
0.24240E+02 0.10229E+01 0.10229E+01 0.97411E+00 0.16030E-05 0.44746E-05 0.22409E-05
0.24878E+02 0.10941E+01 0.10941E+01 0.81841E+00 0.15100E-05 0.44006E-05 0.22331E-05
0.25516E+02 0.84524E+00 0.84524E+00 0.89494E+00 0.14990E-05 0.43176E-05 0.22105E-05
0.26154E+02 0.60581E+00 0.60581E+00 0.65561E+00 0.14595E-05 0.42211E-05 0.21691E-05
0.26792E+02 0.51742E+00 0.51742E+00 0.61322E+00 0.14569E-05 0.41892E-05 0.20564E-05
0.27430E+02 0.58860E+00 0.58860E+00 0.56756E+00 0.14333E-05 0.41306E-05 0.20422E-05
0.28068E+02 0.61794E+00 0.61794E+00 0.52984E+00 0.14715E-05 0.41718E-05 0.20948E-05
0.28706E+02 0.40583E+00 0.40583E+00 0.44940E+00 0.14215E-05 0.41781E-05 0.21659E-05
0.29344E+02 0.40551E+00 0.40551E+00 0.34691E+00 0.14327E-05 0.40605E-05 0.20481E-05
0.29981E+02 0.37389E+00 0.37389E+00 0.31998E+00 0.14156E-05 0.39425E-05 0.19902E-05
0.30619E+02 0.31570E+00 0.31570E+00 0.38899E+00 0.13759E-05 0.41193E-05 0.20978E-05
0.31257E+02 0.32325E+00 0.32325E+00 0.36313E+00 0.13553E-05 0.40896E-05 0.21411E-05
0.31895E+02 0.30311E+00 0.30311E+00 0.34872E+00 0.13681E-05 0.40313E-05 0.21033E-05
0.32533E+02 0.37434E+00 0.37434E+00 0.36193E+00 0.13277E-05 0.40671E-05 0.20542E-05
0.33171E+02 0.35213E+00 0.35213E+00 0.34933E+00 0.13302E-05 0.41198E-05 0.21189E-05
0.33809E+02 0.35641E+00 0.35641E+00 0.33728E+00 0.12891E-05 0.41781E-05 0.22673E-05
0.34447E+02 0.34518E+00 0.34518E+00 0.36662E+00 0.12576E-05 0.44769E-05 0.21718E-05
0.35085E+02 0.58804E+00 0.58804E+00 0.41581E+00 0.12563E-05 0.43630E-05 0.25011E-05
0.35723E+02 0.19106E+01 0.19106E+01 0.19710E+01 0.13671E-05 0.44985E-05 0.22923E-05
0.36360E+02 0.21911E+01 0.21911E+01 0.34279E+01 0.11791E-05 0.44872E-05 0.23463E-05
0.36998E+02 0.16089E+01 0.16089E+01 0.83102E+00 0.13236E-05 0.48488E-05 0.26151E-05
0.37636E+02 0.77652E+00 0.77652E+00 0.44229E+00 0.98576E-06 0.50493E-05 0.25373E-05
0.38274E+02 0.80524E+00 0.80524E+00 0.97463E+00 0.14306E-05 0.43070E-05 0.21225E-05
0.38912E+02 0.84054E+00 0.84054E+00 0.11672E+01 0.14188E-05 0.46445E-05 0.24872E-05
0.39550E+02 0.84524E+00 0.84524E+00 0.71126E+00 0.22951E-06 0.56530E-05 0.17076E-05
0.40188E+02 0.52819E+00 0.52819E+00 0.38832E+00 0.80060E-06 0.42198E-05 0.23084E-05
0.40826E+02 0.32464E+00 0.32462E+00 0.32623E+00 0.68057E-06 0.76973E-05 0.32634E-05
0.41464E+02 0.30955E+00 0.30955E+00 0.27219E+00 0.27161E-06 0.87247E-05 0.21689E-05
0.42102E+02 0.26799E+00 0.26801E+00 0.22461E+00-0.59843E-05 0.11957E-04-0.23208E-05
0.42739E+02 0.22837E+00 0.22836E+00 0.20552E+00-0.60163E-05-0.19969E-04-0.14732E-04
0.43377E+02 0.20691E+00 0.20693E+00 0.18806E+00-0.15080E-04-0.31306E-04-0.13721E-04
0.44015E+02 0.18255E+00 0.18254E+00 0.17311E+00 0.63501E-04 0.54973E-04-0.30956E-04
0.44653E+02 0.16055E+00 0.16058E+00 0.15019E+00 0.10563E-04 0.32575E-04-0.28831E-05
0.45291E+02 0.15865E+00 0.15872E+00 0.12908E+00-0.31680E-04 0.97437E-04-0.90670E-05
0.45929E+02 0.12793E+00 0.12799E+00 0.13112E+00 0.66326E-04 0.89159E-04 0.99659E-04
0.46567E+02 0.12210E+00 0.12225E+00 0.11013E+00 0.21758E-04 0.26868E-03 0.68009E-04
0.47205E+02 0.12350E+00 0.12371E+00 0.11064E+00 0.22070E-03 0.18021E-03-0.12680E-03
0.47843E+02 0.12509E+00 0.12539E+00 0.10432E+00 0.84259E-04-0.25463E-03 0.14382E-03
0.48481E+02 0.11113E+00 0.11152E+00 0.10089E+00 0.97877E-04-0.51889E-04 0.17310E-05
0.49118E+02 0.11341E+00 0.11351E+00 0.11608E+00 0.50205E-03-0.26254E-03-0.73963E-04
0.49756E+02 0.12749E+00 0.12727E+00 0.13352E+00-0.67813E-04 0.21571E-04 0.12263E-03
0.50394E+02 0.10694E+00 0.10714E+00 0.10393E+00 0.14347E-04-0.34869E-04-0.83102E-05
0.51032E+02 0.11546E+00 0.11531E+00 0.15173E+00 0.15319E-03 0.19011E-03-0.69189E-04
0.51670E+02 0.61378E-01 0.61591E-01 0.79049E-01-0.12568E-03-0.48764E-05-0.44886E-04
0.52308E+02 0.39363E-01 0.39261E-01 0.52790E-01-0.59254E-04 0.25178E-04-0.86818E-04
0.52946E+02 0.37779E-01 0.37784E-01 0.45845E-01 0.22577E-04-0.32565E-04-0.77675E-06
0.53584E+02 0.42446E-01 0.42449E-01 0.35953E-01-0.11666E-04-0.20885E-04-0.10448E-04
0.54222E+02 0.34304E-01 0.34303E-01 0.37566E-01-0.70644E-05-0.38838E-05-0.83132E-05
0.54860E+02 0.29245E-01 0.29244E-01 0.22062E-01-0.46861E-05-0.30509E-05-0.77976E-05
0.55498E+02 0.31708E-01 0.31708E-01 0.19074E-01-0.37051E-05-0.28619E-05-0.70475E-05
0.56135E+02 0.30169E-01 0.30171E-01 0.18595E-01-0.36132E-05-0.21197E-05-0.68297E-05
0.56773E+02 0.25553E-01 0.25552E-01 0.21881E-01-0.24246E-05-0.25741E-05-0.68474E-05
0.57411E+02 0.31727E-01 0.31729E-01 0.26258E-01-0.16559E-05-0.13546E-06-0.67306E-05
0.58049E+02 0.25445E-01 0.25444E-01 0.22540E-01 0.40152E-05-0.12815E-05-0.83960E-05
0.58687E+02 0.27297E-01 0.27301E-01 0.28132E-01 0.11944E-04-0.10396E-05-0.14190E-04
0.59325E+02 0.28281E-01 0.28302E-01 0.29419E-01 0.97708E-05 0.81255E-05-0.15917E-04
0.59963E+02 0.25029E-01 0.24982E-01 0.24147E-01 0.61227E-04-0.24864E-04-0.21770E-04
0.60601E+02 0.17747E-01 0.17751E-01 0.18926E-01-0.18430E-05 0.19234E-04-0.18468E-04
0.61239E+02 0.16696E-01 0.16624E-01 0.18020E-01 0.48652E-05-0.43908E-05-0.20148E-04
0.61877E+02 0.19384E-01 0.19429E-01 0.18611E-01 0.30988E-04-0.64481E-05 0.33540E-04
0.62514E+02 0.18149E-01 0.17985E-01 0.18441E-01-0.11241E-03 0.41500E-04-0.45571E-04
0.63152E+02 0.14938E-01 0.14941E-01 0.13832E-01-0.33021E-04-0.67201E-04-0.76302E-04
0.63790E+02 0.13477E-01 0.13464E-01 0.13299E-01 0.10169E-04 0.15514E-04 0.35385E-04
0.64428E+02 0.12341E-01 0.12333E-01 0.10454E-01 0.73602E-04 0.38864E-04-0.20282E-04
0.65066E+02 0.88091E-02 0.89206E-02 0.72046E-02 0.12921E-05 0.52073E-05 0.20703E-04
0.65704E+02 0.71957E-02 0.71716E-02 0.60695E-02-0.44133E-05-0.82079E-05-0.21341E-04
0.66342E+02 0.82656E-02 0.82641E-02 0.68146E-02-0.13938E-04-0.23156E-04 0.22748E-05
0.66980E+02 0.59395E-02 0.59398E-02 0.58781E-02-0.49101E-05-0.67112E-05-0.16905E-05
0.67618E+02 0.66997E-02 0.67000E-02 0.64598E-02-0.35019E-05-0.46664E-05-0.89098E-06
0.68256E+02 0.57275E-02 0.57277E-02 0.56895E-02-0.29325E-05-0.37022E-05-0.72449E-06
0.68893E+02 0.75990E-02 0.75991E-02 0.72233E-02-0.26057E-05-0.29862E-05-0.52684E-06
0.69531E+02 0.72560E-02 0.72560E-02 0.76727E-02-0.23062E-05-0.26113E-05-0.45240E-06
0.70169E+02 0.80679E-02 0.80681E-02 0.72273E-02-0.21743E-05-0.22573E-05-0.39309E-06
0.70807E+02 0.50262E-02 0.50263E-02 0.64071E-02-0.20548E-05-0.19774E-05-0.33785E-06
0.71445E+02 0.58682E-02 0.58684E-02 0.67760E-02-0.19866E-05-0.17854E-05-0.28890E-06
0.72083E+02 0.63795E-02 0.63796E-02 0.69979E-02-0.19649E-05-0.15362E-05-0.42355E-06
0.72721E+02 0.67068E-02 0.67069E-02 0.78948E-02-0.16093E-05-0.11057E-05-0.76161E-07
0.73359E+02 0.76859E-02 0.76856E-02 0.52660E-02-0.20516E-05-0.89780E-06-0.45684E-06
0.73997E+02 0.95927E-02 0.95931E-02 0.67837E-02-0.22073E-05-0.11402E-05-0.40460E-06
0.74635E+02 0.89386E-02 0.89383E-02 0.95715E-02-0.23462E-05-0.11936E-05-0.34299E-06
0.75272E+02 0.84993E-02 0.84996E-02 0.14722E-01-0.35169E-05-0.69129E-07-0.13122E-05
0.75910E+02 0.65211E-02 0.65230E-02 0.13910E-01-0.31837E-05-0.14413E-05-0.36714E-05
0.76548E+02 0.70015E-02 0.70036E-02 0.79439E-02 0.67821E-06 0.23000E-05 0.46496E-05
0.77186E+02 0.76039E-02 0.76094E-02 0.70147E-02-0.46720E-05 0.75276E-05-0.16887E-05
0.77824E+02 0.70756E-02 0.70607E-02 0.66000E-02 0.39779E-06 0.47724E-05 0.90495E-06
0.78462E+02 0.87908E-02 0.87988E-02 0.77940E-02 0.41938E-06-0.66446E-05-0.82559E-05
0.79100E+02 0.81713E-02 0.82267E-02 0.76445E-02 0.14833E-04 0.27607E-05-0.88671E-05
0.79738E+02 0.61739E-02 0.61816E-02 0.74330E-02 0.13744E-04 0.82565E-05 0.17241E-04
0.80376E+02 0.47907E-02 0.47833E-02 0.62707E-02 0.80682E-06-0.41653E-05 0.79989E-05
0.81014E+02 0.43839E-02 0.43497E-02 0.46782E-02 0.48467E-05 0.21280E-05 0.13756E-05
0.81652E+02 0.31789E-02 0.31594E-02 0.26800E-02 0.34185E-05 0.30117E-05-0.94597E-05
0.82289E+02 0.34126E-02 0.34139E-02 0.24655E-02 0.25909E-05 0.93198E-06-0.34212E-05
0.82927E+02 0.40569E-02 0.40567E-02 0.50592E-02 0.18254E-05-0.78121E-06-0.49809E-06
0.83565E+02 0.27885E-02 0.27885E-02 0.34022E-02 0.10415E-05-0.70665E-06-0.38280E-06
0.84203E+02 0.25544E-02 0.25543E-02 0.30607E-02 0.68760E-06-0.68382E-06-0.31676E-06
0.84841E+02 0.23182E-02 0.23182E-02 0.26283E-02 0.48172E-06-0.66277E-06-0.28121E-06
0.85479E+02 0.27987E-02 0.27987E-02 0.33122E-02 0.34540E-06-0.63736E-06-0.26042E-06
0.86117E+02 0.22118E-02 0.22118E-02 0.20718E-02 0.25262E-06-0.60263E-06-0.23872E-06
0.86755E+02 0.27049E-02 0.27049E-02 0.31915E-02 0.18371E-06-0.57704E-06-0.22990E-06
0.87393E+02 0.32021E-02 0.32021E-02 0.25048E-02 0.12932E-06-0.54284E-06-0.21890E-06
0.88031E+02 0.37207E-02 0.37207E-02 0.21092E-02 0.88362E-07-0.51365E-06-0.21112E-06
0.88668E+02 0.25948E-02 0.25948E-02 0.19027E-02 0.56588E-07-0.48566E-06-0.20540E-06
0.89306E+02 0.22508E-02 0.22508E-02 0.29665E-02 0.29818E-07-0.45541E-06-0.20027E-06
0.89944E+02 0.24926E-02 0.24926E-02 0.27401E-02 0.77543E-08-0.43079E-06-0.20099E-06
0.90582E+02 0.34785E-02 0.34785E-02 0.29103E-02-0.69120E-08-0.39889E-06-0.19618E-06
0.91220E+02 0.40266E-02 0.40266E-02 0.36692E-02-0.21635E-07-0.37191E-06-0.19195E-06
0.91858E+02 0.38456E-02 0.38456E-02 0.51784E-02-0.20069E-07-0.33737E-06-0.19221E-06
0.92496E+02 0.38847E-02 0.38847E-02 0.38236E-02-0.44661E-07-0.31277E-06-0.18766E-06
0.93134E+02 0.23543E-02 0.23543E-02 0.26516E-02-0.68309E-07-0.28530E-06-0.19131E-06
0.93772E+02 0.26599E-02 0.26599E-02 0.44017E-02-0.60660E-07-0.26539E-06-0.17456E-06
0.94410E+02 0.22850E-02 0.22850E-02 0.26380E-02-0.73733E-07-0.23599E-06-0.18932E-06
0.95047E+02 0.27186E-02 0.27186E-02 0.15855E-02-0.49721E-07-0.17835E-06-0.18239E-06
0.95685E+02 0.24155E-02 0.24155E-02 0.14221E-02-0.48002E-07-0.16767E-06-0.14952E-06
0.96323E+02 0.22174E-02 0.22173E-02 0.23497E-02-0.12633E-06-0.10053E-06-0.19668E-06
0.96961E+02 0.19784E-02 0.19782E-02 0.14588E-02-0.12350E-06-0.11300E-07-0.23090E-06
0.97599E+02 0.16890E-02 0.16886E-02 0.91044E-03-0.22715E-06-0.80376E-07-0.33030E-06
0.98237E+02 0.20115E-02 0.20120E-02 0.89994E-03-0.16487E-06 0.48662E-06-0.58250E-06
0.98875E+02 0.18477E-02 0.18470E-02 0.12640E-02-0.44861E-07-0.27970E-06 0.15160E-06
0.99513E+02 0.12781E-02 0.12785E-02 0.90843E-03 0.14833E-06 0.29949E-06-0.43272E-06
0.10015E+03 0.11858E-02 0.11864E-02 0.58364E-03-0.91922E-06 0.16515E-06-0.17173E-05
0.10079E+03 0.10584E-02 0.10577E-02 0.56393E-03-0.14872E-05 0.25473E-05-0.87476E-07
0.10143E+03 0.95250E-03 0.95654E-03 0.70799E-03 0.90006E-06 0.48718E-05-0.20733E-05
0.10206E+03 0.91872E-03 0.91383E-03 0.99115E-03-0.24833E-05-0.42778E-05-0.48989E-05
0.10270E+03 0.91487E-03 0.92067E-03 0.92289E-03 0.59408E-05-0.21660E-05 0.35447E-05
0.10334E+03 0.89801E-03 0.91651E-03 0.62094E-03 0.28420E-05 0.11265E-05-0.59389E-05
0.10398E+03 0.87057E-03 0.88432E-03 0.49484E-03-0.36099E-05-0.44131E-05 0.12754E-05
0.10462E+03 0.59424E-03 0.59195E-03 0.43558E-03-0.82443E-06 0.11637E-05 0.37246E-05
0.10525E+03 0.32961E-03 0.33006E-03 0.29634E-03-0.57616E-05-0.52027E-05-0.16279E-05
0.10589E+03 0.98337E-04 0.96217E-04 0.87152E-04-0.12962E-05-0.39885E-06 0.24149E-05
0.10653E+03 0.35127E-04 0.35201E-04 0.30676E-04-0.28816E-06-0.53759E-06 0.56363E-06
0.10717E+03 0.26505E-04 0.26542E-04 0.23465E-04-0.12156E-06-0.59979E-06 0.28267E-06
0.10781E+03 0.22337E-04 0.22360E-04 0.20057E-04-0.80497E-07-0.58534E-06 0.17242E-06
0.10844E+03 0.19683E-04 0.19699E-04 0.17879E-04-0.65685E-07-0.55751E-06 0.11395E-06
0.10908E+03 0.17771E-04 0.17782E-04 0.16292E-04-0.59357E-07-0.52853E-06 0.78206E-07
0.10972E+03 0.16290E-04 0.16298E-04 0.15047E-04-0.56358E-07-0.50136E-06 0.54357E-07
0.11036E+03 0.15088E-04 0.15094E-04 0.14023E-04-0.54814E-07-0.47664E-06 0.37474E-07
0.11100E+03 0.14080E-04 0.14085E-04 0.13154E-04-0.53947E-07-0.45430E-06 0.25005E-07
0.11163E+03 0.13215E-04 0.13219E-04 0.12400E-04-0.53399E-07-0.43412E-06 0.15500E-07
0.11227E+03 0.12458E-04 0.12462E-04 0.11733E-04-0.53000E-07-0.41581E-06 0.80781E-08
0.11291E+03 0.11787E-04 0.11790E-04 0.11136E-04-0.52661E-07-0.39912E-06 0.21729E-08
0.11355E+03 0.11184E-04 0.11187E-04 0.10596E-04-0.52338E-07-0.38385E-06-0.25959E-08
0.11418E+03 0.10639E-04 0.10641E-04 0.10104E-04-0.52009E-07-0.36979E-06-0.64923E-08
0.11482E+03 0.10142E-04 0.10143E-04 0.96522E-05-0.51663E-07-0.35679E-06-0.97060E-08
0.11546E+03 0.96848E-05 0.96864E-05 0.92348E-05-0.51295E-07-0.34473E-06-0.12376E-07
0.11610E+03 0.92631E-05 0.92646E-05 0.88476E-05-0.50904E-07-0.33349E-06-0.14607E-07
0.11674E+03 0.88721E-05 0.88734E-05 0.84868E-05-0.50490E-07-0.32298E-06-0.16480E-07
0.11737E+03 0.85080E-05 0.85092E-05 0.81495E-05-0.50056E-07-0.31313E-06-0.18056E-07
0.11801E+03 0.81679E-05 0.81689E-05 0.78332E-05-0.49604E-07-0.30385E-06-0.19384E-07
0.11865E+03 0.78492E-05 0.78501E-05 0.75357E-05-0.49135E-07-0.29510E-06-0.20505E-07
0.11929E+03 0.75497E-05 0.75505E-05 0.72554E-05-0.48652E-07-0.28683E-06-0.21450E-07
0.11993E+03 0.72676E-05 0.72684E-05 0.69907E-05-0.48157E-07-0.27899E-06-0.22245E-07
0.12056E+03 0.70014E-05 0.70021E-05 0.67402E-05-0.47652E-07-0.27155E-06-0.22911E-07
0.12120E+03 0.67497E-05 0.67503E-05 0.65027E-05-0.47139E-07-0.26447E-06-0.23467E-07
0.12184E+03 0.65112E-05 0.65118E-05 0.62774E-05-0.46620E-07-0.25772E-06-0.23926E-07
0.12248E+03 0.62850E-05 0.62855E-05 0.60631E-05-0.46096E-07-0.25127E-06-0.24303E-07
0.12312E+03 0.60700E-05 0.60705E-05 0.58591E-05-0.45568E-07-0.24511E-06-0.24607E-07
0.12375E+03 0.58655E-05 0.58659E-05 0.56648E-05-0.45039E-07-0.23922E-06-0.24849E-07
0.12439E+03 0.56707E-05 0.56711E-05 0.54794E-05-0.44507E-07-0.23357E-06-0.25034E-07
0.12503E+03 0.54849E-05 0.54853E-05 0.53024E-05-0.43976E-07-0.22814E-06-0.25171E-07
0.12567E+03 0.53076E-05 0.53079E-05 0.51332E-05-0.43445E-07-0.22294E-06-0.25265E-07
0.12630E+03 0.51381E-05 0.51385E-05 0.49713E-05-0.42916E-07-0.21793E-06-0.25321E-07
0.12694E+03 0.49761E-05 0.49764E-05 0.48163E-05-0.42389E-07-0.21310E-06-0.25344E-07
frequency dependent REAL DIELECTRIC FUNCTION (independent particle, no local field effects) current-current (2nd set in vasprun.xml)
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------------------------------
0.00000E+00 0.74601E+01 0.74601E+01 0.71570E+01-0.91311E-06 0.36124E-05 0.32386E-06
0.63790E+00 0.76068E+01 0.76068E+01 0.72758E+01-0.91594E-06 0.36137E-05 0.32387E-06
0.12758E+01 0.81333E+01 0.81333E+01 0.76873E+01-0.92626E-06 0.36177E-05 0.32354E-06
0.19137E+01 0.95690E+01 0.95690E+01 0.86359E+01-0.95775E-06 0.36241E-05 0.32222E-06
0.25516E+01 0.10284E+02 0.10284E+02 0.11465E+02-0.87397E-06 0.36090E-05 0.28362E-06
0.31895E+01 0.11006E+02 0.11006E+02 0.80606E+01-0.11638E-05 0.37092E-05 0.40881E-06
0.38274E+01 0.53121E+01 0.53121E+01 0.50519E+01-0.97136E-06 0.41260E-05 0.10317E-05
0.44653E+01 0.35418E+01 0.35418E+01 0.23913E+01-0.66358E-06 0.33435E-05 0.14264E-06
0.51032E+01-0.40440E+00-0.40440E+00 0.44964E+01-0.40078E-06 0.28602E-05-0.39203E-06
0.57411E+01 0.16800E+01 0.16800E+01 0.48407E+01-0.43115E-06 0.36642E-05 0.34348E-06
0.63790E+01 0.22192E+01 0.22192E+01 0.57197E+01-0.65534E-06 0.35852E-05 0.15752E-06
0.70169E+01-0.32671E-01-0.32671E-01 0.87975E+00-0.72748E-06 0.38988E-05 0.45048E-06
0.76548E+01-0.20013E+01-0.20013E+01-0.35885E+01-0.13133E-05 0.35910E-05 0.28821E-06
0.82927E+01-0.24884E+00-0.24884E+00-0.15033E+01-0.41341E-06 0.36832E-05 0.20540E-06
0.89306E+01-0.10148E+01-0.10148E+01-0.30720E+01-0.73758E-06 0.35225E-05 0.78899E-07
0.95685E+01-0.32361E+00-0.32361E+00-0.21859E+01-0.67606E-06 0.34856E-05 0.45731E-07
0.10206E+02-0.14737E+00-0.14737E+00-0.14723E+01-0.99216E-06 0.35987E-05 0.29373E-06
0.10844E+02 0.17041E+00 0.17041E+00-0.71492E+00-0.10556E-05 0.37353E-05 0.37787E-06
0.11482E+02 0.48650E+00 0.48650E+00 0.10279E+00-0.91286E-06 0.35802E-05 0.12984E-06
0.12120E+02 0.55438E+00 0.55438E+00 0.37313E+00-0.88131E-06 0.37320E-05 0.26716E-06
0.12758E+02 0.67431E+00 0.67431E+00 0.78385E+00-0.86666E-06 0.39774E-05 0.45265E-06
0.13396E+02 0.81895E+00 0.81895E+00 0.11375E+01-0.85974E-06 0.41812E-05 0.46875E-06
0.14034E+02 0.98874E+00 0.98874E+00 0.82509E+00-0.90864E-06 0.40377E-05 0.47190E-06
0.14672E+02 0.11370E+01 0.11370E+01 0.88816E+00-0.85793E-06 0.38616E-05 0.28335E-06
0.15310E+02 0.10999E+01 0.10999E+01 0.67985E+00-0.88027E-06 0.40168E-05 0.37602E-06
0.15948E+02 0.11356E+01 0.11356E+01 0.82824E+00-0.75905E-06 0.40384E-05 0.39892E-06
0.16585E+02 0.92367E+00 0.92367E+00 0.93349E+00-0.10732E-05 0.39893E-05 0.29754E-06
0.17223E+02 0.91669E+00 0.91669E+00 0.97536E+00-0.99827E-06 0.45756E-05 0.63516E-06
0.17861E+02 0.99884E+00 0.99884E+00 0.92319E+00-0.70090E-06 0.46512E-05 0.86586E-06
0.18499E+02 0.12329E+01 0.12329E+01 0.91010E+00-0.10580E-05 0.42635E-05 0.31999E-06
0.19137E+02 0.11489E+01 0.11489E+01 0.11443E+01-0.72597E-06 0.37870E-05 0.14475E-06
0.19775E+02 0.92932E+00 0.92932E+00 0.49617E+00-0.85041E-06 0.41147E-05-0.11150E-10
0.20413E+02 0.76516E+00 0.76516E+00 0.92867E+00-0.74383E-06 0.42208E-05 0.32126E-06
0.21051E+02 0.70700E+00 0.70700E+00 0.97302E+00-0.13874E-05 0.43721E-05 0.76218E-06
0.21689E+02 0.50680E+00 0.50680E+00 0.94839E+00-0.13531E-05 0.47491E-05 0.67307E-06
0.22327E+02 0.60377E+00 0.60377E+00 0.37215E+00-0.10897E-05 0.47693E-05 0.93992E-06
0.22964E+02 0.51170E+00 0.51170E+00 0.31227E+00-0.10866E-05 0.45050E-05 0.37015E-06
0.23602E+02 0.66526E+00 0.66526E+00 0.59969E+00-0.11717E-05 0.47673E-05 0.51316E-06
0.24240E+02 0.70653E+00 0.70653E+00 0.63727E+00-0.12662E-05 0.48617E-05 0.55212E-06
0.24878E+02 0.58722E+00 0.58722E+00 0.56379E+00-0.11807E-05 0.47731E-05 0.37465E-06
0.25516E+02 0.20037E+00 0.20037E+00 0.44023E+00-0.12041E-05 0.48427E-05 0.38533E-06
0.26154E+02 0.40722E+00 0.40722E+00 0.46744E+00-0.11903E-05 0.48962E-05 0.34365E-06
0.26792E+02 0.53448E+00 0.53448E+00 0.50672E+00-0.12769E-05 0.50387E-05 0.38202E-06
0.27430E+02 0.62867E+00 0.62867E+00 0.50040E+00-0.12280E-05 0.52929E-05 0.59923E-06
0.28068E+02 0.52558E+00 0.52558E+00 0.52595E+00-0.13010E-05 0.53506E-05 0.52504E-06
0.28706E+02 0.51871E+00 0.51871E+00 0.55290E+00-0.13425E-05 0.54726E-05 0.55526E-06
0.29344E+02 0.65385E+00 0.65385E+00 0.66225E+00-0.13970E-05 0.54917E-05 0.47208E-06
0.29981E+02 0.69760E+00 0.69760E+00 0.72405E+00-0.14633E-05 0.57587E-05 0.55859E-06
0.30619E+02 0.77749E+00 0.77749E+00 0.77678E+00-0.14690E-05 0.59845E-05 0.67340E-06
0.31257E+02 0.86137E+00 0.86137E+00 0.83328E+00-0.15206E-05 0.60262E-05 0.58306E-06
0.31895E+02 0.94385E+00 0.94385E+00 0.93245E+00-0.15529E-05 0.62830E-05 0.60753E-06
0.32533E+02 0.98380E+00 0.98380E+00 0.97765E+00-0.15731E-05 0.65546E-05 0.71023E-06
0.33171E+02 0.10657E+01 0.10657E+01 0.10348E+01-0.16214E-05 0.68233E-05 0.82226E-06
0.33809E+02 0.11806E+01 0.11806E+01 0.11930E+01-0.17392E-05 0.71192E-05 0.80245E-06
0.34447E+02 0.13902E+01 0.13902E+01 0.13728E+01-0.17113E-05 0.74540E-05 0.10819E-05
0.35085E+02 0.18775E+01 0.18775E+01 0.17863E+01-0.18950E-05 0.75823E-05 0.90161E-06
0.35723E+02 0.19240E+01 0.19240E+01 0.27298E+01-0.20496E-05 0.80282E-05 0.90913E-06
0.36360E+02 0.68243E+00 0.68243E+00-0.41283E+00-0.20642E-05 0.84341E-05 0.10065E-05
0.36998E+02 0.56284E-01 0.56283E-01-0.44430E+00-0.20979E-05 0.89991E-05 0.10746E-05
0.37636E+02 0.20469E-01 0.20467E-01 0.36926E+00-0.22319E-05 0.88224E-05 0.91737E-06
0.38274E+02 0.30296E+00 0.30296E+00 0.62588E+00-0.22213E-05 0.91078E-05 0.12743E-05
0.38912E+02 0.21618E+00 0.21617E+00 0.26996E+00-0.24379E-05 0.95430E-05 0.16692E-05
0.39550E+02 0.14387E+00 0.14387E+00-0.27063E+00-0.19282E-05 0.12593E-04 0.23579E-05
0.40188E+02-0.13214E+00-0.13215E+00-0.37390E-01-0.24595E-05 0.12179E-04 0.20880E-05
0.40826E+02 0.14892E+00 0.14891E+00 0.14371E+00-0.24815E-05 0.91596E-05 0.17069E-05
0.41464E+02 0.22905E+00 0.22903E+00 0.25555E+00-0.26853E-05 0.93488E-05 0.19086E-05
0.42102E+02 0.28648E+00 0.28649E+00 0.29410E+00 0.12967E-05 0.12417E-04-0.42492E-05
0.42739E+02 0.32806E+00 0.32805E+00 0.35299E+00 0.58891E-05 0.28878E-04-0.36150E-06
0.43377E+02 0.36240E+00 0.36239E+00 0.38778E+00 0.29309E-04 0.43201E-04-0.25714E-04
0.44015E+02 0.40239E+00 0.40234E+00 0.41981E+00-0.20445E-04 0.53047E-05 0.17182E-04
0.44653E+02 0.43992E+00 0.43958E+00 0.45164E+00-0.54322E-04 0.43463E-04 0.76794E-04
0.45291E+02 0.46290E+00 0.46300E+00 0.48157E+00 0.17993E-03-0.11800E-03 0.13242E-03
0.45929E+02 0.49789E+00 0.49814E+00 0.50954E+00-0.96983E-04 0.13502E-03-0.56604E-05
0.46567E+02 0.52997E+00 0.53009E+00 0.52619E+00-0.10169E-03 0.14229E-04 0.50475E-04
0.47205E+02 0.54844E+00 0.54845E+00 0.56525E+00-0.24169E-03 0.57914E-04 0.23491E-03
0.47843E+02 0.56704E+00 0.56741E+00 0.58215E+00 0.56256E-03-0.11044E-03 0.23958E-03
0.48481E+02 0.57900E+00 0.57934E+00 0.60266E+00-0.37901E-03 0.51456E-04-0.31918E-03
0.49118E+02 0.60358E+00 0.60317E+00 0.62392E+00-0.62600E-04-0.33329E-04-0.56358E-04
0.49756E+02 0.59418E+00 0.59398E+00 0.62015E+00-0.18843E-03 0.21269E-03 0.75626E-04
0.50394E+02 0.62270E+00 0.62284E+00 0.61461E+00 0.10795E-03-0.24295E-03-0.88820E-05
0.51032E+02 0.57358E+00 0.57353E+00 0.60430E+00-0.11953E-03 0.89402E-05 0.13700E-04
0.51670E+02 0.58631E+00 0.58634E+00 0.58597E+00 0.21293E-04-0.66323E-04 0.66582E-04
0.52308E+02 0.61963E+00 0.61956E+00 0.61401E+00 0.12551E-03-0.10620E-03-0.10173E-03
0.52946E+02 0.64872E+00 0.64881E+00 0.63918E+00 0.18836E-04-0.69676E-04 0.42398E-04
0.53584E+02 0.65917E+00 0.65917E+00 0.65669E+00-0.11253E-04-0.37524E-06 0.89746E-05
0.54222E+02 0.67443E+00 0.67444E+00 0.66964E+00 0.57603E-05-0.13286E-04-0.37591E-06
0.54860E+02 0.68722E+00 0.68723E+00 0.68201E+00 0.64803E-05-0.12904E-04-0.84771E-06
0.55498E+02 0.70305E+00 0.70306E+00 0.70254E+00 0.67727E-05-0.12296E-04-0.19000E-05
0.56135E+02 0.71268E+00 0.71268E+00 0.71805E+00 0.79328E-05-0.10550E-04-0.16827E-05
0.56773E+02 0.72499E+00 0.72499E+00 0.73042E+00 0.79436E-05-0.68917E-05-0.15985E-05
0.57411E+02 0.72950E+00 0.72950E+00 0.73889E+00 0.81318E-05-0.70462E-05-0.14532E-05
0.58049E+02 0.73839E+00 0.73839E+00 0.74445E+00 0.45943E-05-0.99686E-05-0.31065E-05
0.58687E+02 0.74898E+00 0.74898E+00 0.75662E+00 0.13575E-04-0.42920E-05 0.34440E-05
0.59325E+02 0.75271E+00 0.75272E+00 0.75788E+00 0.97302E-05-0.10353E-04-0.82055E-05
0.59963E+02 0.75381E+00 0.75376E+00 0.75815E+00 0.15231E-04 0.16166E-05 0.19357E-04
0.60601E+02 0.76220E+00 0.76221E+00 0.76317E+00 0.14851E-04-0.76410E-05-0.18383E-04
0.61239E+02 0.77248E+00 0.77243E+00 0.77408E+00 0.47970E-05 0.23610E-04 0.46396E-04
0.61877E+02 0.77872E+00 0.77880E+00 0.77874E+00-0.62188E-04-0.12452E-04 0.43069E-04
0.62514E+02 0.78051E+00 0.78055E+00 0.78357E+00 0.81227E-04-0.24855E-04 0.52081E-04
0.63152E+02 0.78656E+00 0.78656E+00 0.78794E+00 0.31056E-04-0.76658E-05-0.31137E-05
0.63790E+02 0.79211E+00 0.79211E+00 0.79354E+00 0.95231E-04 0.20928E-04 0.30683E-04
0.64428E+02 0.79724E+00 0.79743E+00 0.79925E+00-0.67751E-04-0.55563E-04-0.11600E-05
0.65066E+02 0.80269E+00 0.80267E+00 0.80449E+00-0.13001E-04-0.14790E-04-0.17036E-04
0.65704E+02 0.80936E+00 0.80931E+00 0.81178E+00-0.23984E-04-0.16893E-04 0.12092E-04
0.66342E+02 0.81498E+00 0.81496E+00 0.81834E+00 0.17810E-05-0.45607E-05-0.65739E-05
0.66980E+02 0.81987E+00 0.81986E+00 0.82207E+00-0.44374E-06-0.22626E-05-0.14076E-05
0.67618E+02 0.82509E+00 0.82508E+00 0.82728E+00-0.60572E-06-0.32851E-05-0.90922E-06
0.68256E+02 0.83087E+00 0.83086E+00 0.83310E+00-0.49789E-06-0.33262E-05-0.85271E-06
0.68893E+02 0.83463E+00 0.83462E+00 0.83718E+00-0.23388E-06-0.32716E-05-0.80751E-06
0.69531E+02 0.83869E+00 0.83869E+00 0.84113E+00-0.56405E-07-0.32418E-05-0.90002E-06
0.70169E+02 0.84049E+00 0.84048E+00 0.84438E+00 0.40578E-07-0.30758E-05-0.81983E-06
0.70807E+02 0.84502E+00 0.84502E+00 0.84691E+00 0.21650E-06-0.29736E-05-0.92219E-06
0.71445E+02 0.85031E+00 0.85030E+00 0.85183E+00 0.35155E-06-0.28389E-05-0.10907E-05
0.72083E+02 0.85306E+00 0.85306E+00 0.85429E+00 0.53084E-06-0.25568E-05-0.10954E-05
0.72721E+02 0.85640E+00 0.85640E+00 0.85623E+00 0.64704E-06-0.25777E-05-0.11231E-05
0.73359E+02 0.86102E+00 0.86102E+00 0.86173E+00 0.88198E-06-0.24121E-05-0.13237E-05
0.73997E+02 0.86114E+00 0.86114E+00 0.86587E+00 0.14106E-05-0.29337E-05-0.17195E-05
0.74635E+02 0.86269E+00 0.86269E+00 0.87037E+00 0.98692E-06-0.13452E-05-0.34358E-05
0.75272E+02 0.86582E+00 0.86582E+00 0.86927E+00 0.20121E-05-0.20171E-05-0.23914E-05
0.75910E+02 0.86687E+00 0.86688E+00 0.86506E+00-0.20547E-06-0.20613E-05-0.18121E-05
0.76548E+02 0.87232E+00 0.87232E+00 0.86901E+00-0.17527E-06 0.27668E-05-0.52331E-05
0.77186E+02 0.87283E+00 0.87282E+00 0.87244E+00 0.83587E-05-0.65643E-05-0.46056E-05
0.77824E+02 0.87638E+00 0.87638E+00 0.87587E+00 0.82473E-05-0.13295E-05 0.85361E-05
0.78462E+02 0.87773E+00 0.87774E+00 0.87808E+00 0.18766E-04-0.10918E-04-0.16283E-04
0.79100E+02 0.87853E+00 0.87853E+00 0.87926E+00-0.26017E-05-0.15595E-05 0.58161E-05
0.79738E+02 0.87935E+00 0.87935E+00 0.88108E+00 0.66067E-05-0.24385E-04-0.23210E-04
0.80376E+02 0.88186E+00 0.88185E+00 0.88223E+00 0.41749E-05-0.16747E-04 0.13173E-04
0.81014E+02 0.88448E+00 0.88445E+00 0.88349E+00-0.97167E-05-0.25247E-05-0.48072E-05
0.81652E+02 0.88683E+00 0.88684E+00 0.88613E+00 0.50992E-05 0.59056E-06 0.24709E-05
0.82289E+02 0.88970E+00 0.88971E+00 0.89041E+00-0.27175E-06-0.62582E-06 0.46496E-05
0.82927E+02 0.89095E+00 0.89095E+00 0.89226E+00-0.16365E-05-0.17058E-05 0.20514E-05
0.83565E+02 0.89285E+00 0.89285E+00 0.89304E+00-0.12645E-05-0.18767E-05 0.15660E-05
0.84203E+02 0.89522E+00 0.89522E+00 0.89527E+00-0.10093E-05-0.19176E-05 0.12974E-05
0.84841E+02 0.89718E+00 0.89718E+00 0.89722E+00-0.83244E-06-0.19080E-05 0.11172E-05
0.85479E+02 0.89970E+00 0.89970E+00 0.89951E+00-0.70224E-06-0.18715E-05 0.99181E-06
0.86117E+02 0.90135E+00 0.90135E+00 0.90159E+00-0.59966E-06-0.18293E-05 0.89221E-06
0.86755E+02 0.90352E+00 0.90352E+00 0.90278E+00-0.52117E-06-0.17831E-05 0.81223E-06
0.87393E+02 0.90543E+00 0.90543E+00 0.90498E+00-0.45661E-06-0.17349E-05 0.75048E-06
0.88031E+02 0.90576E+00 0.90576E+00 0.90593E+00-0.40211E-06-0.16880E-05 0.69596E-06
0.88668E+02 0.90657E+00 0.90657E+00 0.90835E+00-0.35860E-06-0.16425E-05 0.65091E-06
0.89306E+02 0.90927E+00 0.90927E+00 0.90968E+00-0.32020E-06-0.15973E-05 0.61227E-06
0.89944E+02 0.91125E+00 0.91125E+00 0.91134E+00-0.28568E-06-0.15524E-05 0.58242E-06
0.90582E+02 0.91265E+00 0.91265E+00 0.91271E+00-0.25809E-06-0.15056E-05 0.55707E-06
0.91220E+02 0.91304E+00 0.91304E+00 0.91488E+00-0.23153E-06-0.14666E-05 0.53282E-06
0.91858E+02 0.91402E+00 0.91402E+00 0.91451E+00-0.21599E-06-0.14207E-05 0.51915E-06
0.92496E+02 0.91490E+00 0.91490E+00 0.91488E+00-0.20574E-06-0.13831E-05 0.50376E-06
0.93134E+02 0.91608E+00 0.91608E+00 0.91653E+00-0.17493E-06-0.13510E-05 0.48804E-06
0.93772E+02 0.91760E+00 0.91760E+00 0.91872E+00-0.17330E-06-0.13129E-05 0.47821E-06
0.94410E+02 0.91861E+00 0.91861E+00 0.91662E+00-0.15164E-06-0.12346E-05 0.48070E-06
0.95047E+02 0.92008E+00 0.92008E+00 0.91894E+00-0.15625E-06-0.11797E-05 0.48117E-06
0.95685E+02 0.92073E+00 0.92073E+00 0.92084E+00-0.17734E-06-0.11368E-05 0.47835E-06
0.96323E+02 0.92177E+00 0.92177E+00 0.92191E+00-0.17088E-06-0.11374E-05 0.43639E-06
0.96961E+02 0.92320E+00 0.92320E+00 0.92284E+00-0.24596E-06-0.11439E-05 0.37847E-06
0.97599E+02 0.92407E+00 0.92407E+00 0.92391E+00 0.15848E-06-0.85890E-06 0.42806E-06
0.98237E+02 0.92530E+00 0.92530E+00 0.92577E+00-0.57362E-07-0.11776E-05 0.43357E-06
0.98875E+02 0.92590E+00 0.92590E+00 0.92658E+00-0.43599E-06-0.66027E-06 0.10190E-05
0.99513E+02 0.92692E+00 0.92692E+00 0.92733E+00-0.47550E-06-0.14137E-05 0.81312E-06
0.10015E+03 0.92809E+00 0.92810E+00 0.92864E+00 0.51379E-07 0.15690E-05 0.66736E-06
0.10079E+03 0.92919E+00 0.92919E+00 0.93004E+00 0.39361E-05-0.32324E-05 0.38436E-06
0.10143E+03 0.93039E+00 0.93040E+00 0.93116E+00 0.75232E-06-0.65755E-06-0.60970E-07
0.10206E+03 0.93131E+00 0.93130E+00 0.93184E+00 0.33628E-05 0.23310E-06 0.52221E-05
0.10270E+03 0.93219E+00 0.93221E+00 0.93251E+00 0.33975E-05-0.16496E-04 0.42803E-05
0.10334E+03 0.93313E+00 0.93313E+00 0.93336E+00-0.44328E-05 0.50965E-05 0.32994E-05
0.10398E+03 0.93384E+00 0.93386E+00 0.93436E+00-0.38188E-05 0.54258E-07-0.71329E-06
0.10462E+03 0.93460E+00 0.93458E+00 0.93523E+00-0.66269E-06-0.18099E-05 0.20866E-05
0.10525E+03 0.93549E+00 0.93549E+00 0.93606E+00-0.16893E-05-0.37583E-05-0.39318E-05
0.10589E+03 0.93647E+00 0.93647E+00 0.93697E+00 0.13728E-06-0.18609E-05 0.18389E-05
0.10653E+03 0.93752E+00 0.93752E+00 0.93797E+00 0.81685E-06-0.14984E-05-0.66989E-06
0.10717E+03 0.93845E+00 0.93845E+00 0.93887E+00 0.44977E-06-0.14485E-05-0.45836E-06
0.10781E+03 0.93933E+00 0.93933E+00 0.93973E+00 0.29828E-06-0.13704E-05-0.35390E-06
0.10844E+03 0.94018E+00 0.94018E+00 0.94056E+00 0.21888E-06-0.13045E-05-0.28495E-06
0.10908E+03 0.94099E+00 0.94099E+00 0.94136E+00 0.17170E-06-0.12500E-05-0.23553E-06
0.10972E+03 0.94178E+00 0.94178E+00 0.94214E+00 0.14132E-06-0.12042E-05-0.19840E-06
0.11036E+03 0.94255E+00 0.94255E+00 0.94290E+00 0.12060E-06-0.11647E-05-0.16960E-06
0.11100E+03 0.94331E+00 0.94331E+00 0.94364E+00 0.10586E-06-0.11300E-05-0.14669E-06
0.11163E+03 0.94404E+00 0.94404E+00 0.94436E+00 0.95003E-07-0.10990E-05-0.12812E-06
0.11227E+03 0.94475E+00 0.94475E+00 0.94507E+00 0.86800E-07-0.10710E-05-0.11282E-06
0.11291E+03 0.94545E+00 0.94545E+00 0.94576E+00 0.80459E-07-0.10454E-05-0.10005E-06
0.11355E+03 0.94614E+00 0.94614E+00 0.94644E+00 0.75465E-07-0.10217E-05-0.89271E-07
0.11418E+03 0.94681E+00 0.94681E+00 0.94710E+00 0.71467E-07-0.99966E-06-0.80089E-07
0.11482E+03 0.94746E+00 0.94746E+00 0.94775E+00 0.68221E-07-0.97903E-06-0.72199E-07
0.11546E+03 0.94810E+00 0.94810E+00 0.94838E+00 0.65551E-07-0.95961E-06-0.65372E-07
0.11610E+03 0.94873E+00 0.94873E+00 0.94901E+00 0.63329E-07-0.94124E-06-0.59425E-07
0.11674E+03 0.94935E+00 0.94935E+00 0.94962E+00 0.61460E-07-0.92380E-06-0.54215E-07
0.11737E+03 0.94995E+00 0.94995E+00 0.95022E+00 0.59872E-07-0.90719E-06-0.49628E-07
0.11801E+03 0.95055E+00 0.95055E+00 0.95080E+00 0.58508E-07-0.89132E-06-0.45570E-07
0.11865E+03 0.95113E+00 0.95113E+00 0.95138E+00 0.57328E-07-0.87612E-06-0.41965E-07
0.11929E+03 0.95170E+00 0.95170E+00 0.95195E+00 0.56296E-07-0.86152E-06-0.38750E-07
0.11993E+03 0.95226E+00 0.95226E+00 0.95250E+00 0.55386E-07-0.84749E-06-0.35872E-07
0.12056E+03 0.95281E+00 0.95281E+00 0.95305E+00 0.54577E-07-0.83396E-06-0.33288E-07
0.12120E+03 0.95334E+00 0.95334E+00 0.95358E+00 0.53851E-07-0.82091E-06-0.30961E-07
0.12184E+03 0.95387E+00 0.95387E+00 0.95411E+00 0.53196E-07-0.80829E-06-0.28859E-07
0.12248E+03 0.95439E+00 0.95439E+00 0.95462E+00 0.52598E-07-0.79608E-06-0.26955E-07
0.12312E+03 0.95490E+00 0.95490E+00 0.95513E+00 0.52050E-07-0.78425E-06-0.25227E-07
0.12375E+03 0.95541E+00 0.95541E+00 0.95563E+00 0.51543E-07-0.77278E-06-0.23655E-07
0.12439E+03 0.95590E+00 0.95590E+00 0.95612E+00 0.51071E-07-0.76165E-06-0.22221E-07
0.12503E+03 0.95638E+00 0.95638E+00 0.95660E+00 0.50628E-07-0.75084E-06-0.20911E-07
0.12567E+03 0.95686E+00 0.95686E+00 0.95707E+00 0.50211E-07-0.74032E-06-0.19712E-07
0.12630E+03 0.95733E+00 0.95733E+00 0.95753E+00 0.49815E-07-0.73009E-06-0.18612E-07
0.12694E+03 0.95779E+00 0.95779E+00 0.95799E+00 0.49437E-07-0.72012E-06-0.17602E-07
The outermost node in the dielectric function lies at epsilon= 40.5
--------------------------------------------------------------------------------------------------------
OPTICS: cpu time 156.9315: real time 157.6182
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 36.7 %
volume of typ 2: 9.4 %
total charge
# of ion s p d tot
------------------------------------------
1 2.269 6.567 2.188 11.024
2 2.269 6.567 2.188 11.024
3 2.269 6.567 2.188 11.024
4 2.269 6.567 2.188 11.024
5 2.269 6.567 2.188 11.024
6 2.269 6.567 2.188 11.024
7 2.269 6.567 2.188 11.024
8 2.269 6.567 2.188 11.024
9 2.269 6.567 2.188 11.024
10 2.269 6.567 2.188 11.024
11 2.269 6.567 2.188 11.024
12 2.269 6.567 2.188 11.024
13 2.269 6.567 2.188 11.024
14 2.269 6.567 2.188 11.024
15 2.269 6.567 2.188 11.024
16 2.269 6.567 2.188 11.024
17 1.262 2.845 0.003 4.111
18 1.262 2.845 0.003 4.111
19 1.262 2.845 0.003 4.111
20 1.262 2.845 0.003 4.111
21 1.262 2.845 0.003 4.111
22 1.262 2.845 0.003 4.111
23 1.262 2.845 0.003 4.111
24 1.262 2.845 0.003 4.111
25 1.262 2.845 0.003 4.111
26 1.262 2.845 0.003 4.111
27 1.262 2.845 0.003 4.111
28 1.262 2.845 0.003 4.111
29 1.262 2.845 0.003 4.111
30 1.262 2.845 0.003 4.111
31 1.262 2.845 0.003 4.111
32 1.262 2.845 0.003 4.111
33 1.262 2.845 0.003 4.111
34 1.262 2.845 0.003 4.111
35 1.262 2.845 0.003 4.111
36 1.262 2.845 0.003 4.111
37 1.262 2.845 0.003 4.111
38 1.262 2.845 0.003 4.111
39 1.262 2.845 0.003 4.111
40 1.262 2.845 0.003 4.111
41 1.262 2.845 0.003 4.111
42 1.262 2.845 0.003 4.111
43 1.262 2.845 0.003 4.111
44 1.262 2.845 0.003 4.111
45 1.262 2.845 0.003 4.111
46 1.262 2.845 0.003 4.111
47 1.262 2.845 0.003 4.111
48 1.262 2.845 0.003 4.111
--------------------------------------------------
tot 76.68 196.13 35.11 307.93
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.001 0.001 0.042 0.044
2 0.001 0.001 0.042 0.044
3 0.001 0.001 0.042 0.044
4 0.001 0.001 0.042 0.044
5 0.001 0.001 0.042 0.044
6 0.001 0.001 0.042 0.044
7 0.001 0.001 0.042 0.044
8 0.001 0.001 0.042 0.044
9 0.001 0.001 0.042 0.044
10 0.001 0.001 0.042 0.044
11 0.001 0.001 0.042 0.044
12 0.001 0.001 0.042 0.044
13 0.001 0.001 0.042 0.044
14 0.001 0.001 0.042 0.044
15 0.001 0.001 0.042 0.044
16 0.001 0.001 0.042 0.044
17 -0.001 -0.017 0.000 -0.018
18 -0.001 -0.017 0.000 -0.018
19 -0.001 -0.017 0.000 -0.018
20 -0.001 -0.017 0.000 -0.018
21 -0.001 -0.017 0.000 -0.018
22 -0.001 -0.017 0.000 -0.018
23 -0.001 -0.017 0.000 -0.018
24 -0.001 -0.017 0.000 -0.018
25 -0.001 -0.017 0.000 -0.018
26 -0.001 -0.017 0.000 -0.018
27 -0.001 -0.017 0.000 -0.018
28 -0.001 -0.017 0.000 -0.018
29 -0.001 -0.017 0.000 -0.018
30 -0.001 -0.017 0.000 -0.018
31 -0.001 -0.017 0.000 -0.018
32 -0.001 -0.017 0.000 -0.018
33 -0.001 -0.017 0.000 -0.018
34 -0.001 -0.017 0.000 -0.018
35 -0.001 -0.017 0.000 -0.018
36 -0.001 -0.017 0.000 -0.018
37 -0.001 -0.017 0.000 -0.018
38 -0.001 -0.017 0.000 -0.018
39 -0.001 -0.017 0.000 -0.018
40 -0.001 -0.017 0.000 -0.018
41 -0.001 -0.017 0.000 -0.018
42 -0.001 -0.017 0.000 -0.018
43 -0.001 -0.017 0.000 -0.018
44 -0.001 -0.017 0.000 -0.018
45 -0.001 -0.017 0.000 -0.018
46 -0.001 -0.017 0.000 -0.018
47 -0.001 -0.017 0.000 -0.018
48 -0.001 -0.017 0.000 -0.018
--------------------------------------------------
tot 0.00 -0.52 0.67 0.15
total amount of memory used by VASP MPI-rank0 586007. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 51743. kBytes
fftplans : 3829. kBytes
grid : 3477. kBytes
one-center: 248. kBytes
wavefun : 496710. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 10147.223
User time (sec): 10046.543
System time (sec): 100.680
Elapsed time (sec): 10149.396
Maximum memory used (kb): 2030152.
Average memory used (kb): 0.
Minor page faults: 189382
Major page faults: 0
Voluntary context switches: 5792