vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.12.31 00:05:03
running on 60 total cores
distrk: each k-point on 60 cores, 1 groups
distr: one band on NCORE= 6 cores, 10 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NPAR = 10
SYSTEM = (Cs2AgBiBr6)4 (Fm-3m) ~ Cs2AgBiBr6_mp-1078250_symmetrized.cif (VASP)
LORBIT = 10
PREC = Normal
ENCUT = 249.844
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NWRITE = 1
NELM = 60
LHFCALC = .TRUE.
PRECFOCK = Normal
ALGO = Damped
TIME = 0.4
LMAXFOCK = 4
NKREDX = 2
NKREDY = 2
NKREDZ = 2
ISPIN = 2
INIWAV = 1
ISTART = 1
NBANDS = 153
ICHARG = 0
LOPTICS = .TRUE.
CSHIFT = 0.1
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.34 1.46 1.14
NEDOS = 3000
NPAR = 60
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE Ag 02Apr2005
POTCAR: PAW_PBE Bi_d 06Sep2000
POTCAR: PAW_PBE Br 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Cs_sv 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE Ag 02Apr2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Bi_d 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Br 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
PAW_PBE Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0168 (will be added to EATOM!!)
PAW_PBE Ag 02Apr2005 :
energy of atom 2 EATOM=-1037.2675
kinetic energy error for atom= 0.0689 (will be added to EATOM!!)
PAW_PBE Bi_d 06Sep2000 :
energy of atom 3 EATOM=-1959.2045
kinetic energy error for atom= 0.0636 (will be added to EATOM!!)
PAW_PBE Br 06Sep2000 :
energy of atom 4 EATOM= -368.4488
kinetic energy error for atom= 0.0110 (will be added to EATOM!!)
POSCAR: (Cs2AgBiBr6)4 (Fm-3m) ~ Cs2AgBiBr6_mp-1
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 0.250- 5 3.95 7 3.95 9 3.95 6 3.95 7 3.95 10 3.95 6 3.95 8 3.95
9 3.95 5 3.95 8 3.95 10 3.95 2 5.58 2 5.58 2 5.58 2 5.58
2 0.750 0.750 0.750- 6 3.95 7 3.95 9 3.95 5 3.95 7 3.95 10 3.95 5 3.95 8 3.95
9 3.95 6 3.95 8 3.95 10 3.95 1 5.58 1 5.58 1 5.58 1 5.58
3 0.500 0.500 0.500- 5 2.74 6 2.74 7 2.74 8 2.74 9 2.74 10 2.74
4 0.000 0.000 0.000- 5 2.84 6 2.84 7 2.84 8 2.84 9 2.84 10 2.84
5 0.746 0.254 0.254- 3 2.74 4 2.84 1 3.95 1 3.95 2 3.95 2 3.95
6 0.254 0.746 0.746- 3 2.74 4 2.84 2 3.95 1 3.95 1 3.95 2 3.95
7 0.254 0.254 0.746- 3 2.74 4 2.84 1 3.95 1 3.95 2 3.95 2 3.95
8 0.746 0.746 0.254- 3 2.74 4 2.84 2 3.95 1 3.95 1 3.95 2 3.95
9 0.254 0.746 0.254- 3 2.74 4 2.84 1 3.95 1 3.95 2 3.95 2 3.95
10 0.746 0.254 0.746- 3 2.74 4 2.84 2 3.95 1 3.95 1 3.95 2 3.95
LATTYP: Found a face centered cubic cell.
ALAT = 11.1663763800
Lattice vectors:
A1 = ( 0.0000000000, 5.5831881900, 5.5831881900)
A2 = ( 5.5831881900, 0.0000000000, 5.5831881900)
A3 = ( 5.5831881900, 5.5831881900, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry O_h .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry O_h .
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
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The overall configuration has the point symmetry O_h .
Subroutine INISYM returns: Found 48 space group operations
(whereof 48 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 348.0782
direct lattice vectors reciprocal lattice vectors
0.000000000 5.583188190 5.583188190 -0.089554567 0.089554567 0.089554567
5.583188190 0.000000000 5.583188190 0.089554567 -0.089554567 0.089554567
5.583188190 5.583188190 0.000000000 0.089554567 0.089554567 -0.089554567
length of vectors
7.895820460 7.895820460 7.895820460 0.155113060 0.155113060 0.155113060
position of ions in fractional coordinates (direct lattice)
0.250000000 0.250000000 0.250000000
0.750000000 0.750000000 0.750000000
0.500000000 0.500000000 0.500000000
0.000000000 0.000000000 0.000000000
0.745819810 0.254180190 0.254180190
0.254180190 0.745819810 0.745819810
0.254180190 0.254180190 0.745819810
0.745819810 0.745819810 0.254180190
0.254180190 0.745819810 0.254180190
0.745819810 0.254180190 0.745819810
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 4 4 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
-0.022388642 0.022388642 0.022388642 0.250000000 0.000000000 0.000000000
0.022388642 -0.022388642 0.022388642 0.000000000 0.250000000 0.000000000
0.022388642 0.022388642 -0.022388642 0.000000000 0.000000000 0.250000000
Length of vectors
0.038778265 0.038778265 0.038778265
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.250000 0.000000 0.000000 8.000000
0.500000 0.000000 0.000000 4.000000
0.250000 0.250000 0.000000 6.000000
0.500000 0.250000 0.000000 24.000000
-0.250000 0.250000 0.000000 12.000000
0.500000 0.500000 0.000000 3.000000
-0.250000 0.500000 0.250000 6.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
-0.022389 0.022389 0.022389 8.000000
-0.044777 0.044777 0.044777 4.000000
0.000000 0.000000 0.044777 6.000000
-0.022389 0.022389 0.067166 24.000000
0.044777 -0.044777 0.000000 12.000000
0.000000 0.000000 0.089555 3.000000
0.089555 -0.044777 0.000000 6.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 64 k-points in 1st BZ
the following 64 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.01562500 1 t-inv F
0.250000 0.000000 0.000000 0.01562500 2 t-inv F
0.500000 0.000000 0.000000 0.01562500 3 t-inv F
0.250000 0.250000 0.000000 0.01562500 4 t-inv F
0.500000 0.250000 0.000000 0.01562500 5 t-inv F
-0.250000 0.250000 0.000000 0.01562500 6 t-inv F
0.500000 0.500000 0.000000 0.01562500 7 t-inv F
-0.250000 0.500000 0.250000 0.01562500 8 t-inv F
-0.250000 0.000000 0.000000 0.01562500 2 t-inv F
0.000000 0.250000 0.000000 0.01562500 2 t-inv F
0.000000 -0.250000 0.000000 0.01562500 2 t-inv F
0.000000 0.000000 0.250000 0.01562500 2 t-inv F
0.000000 0.000000 -0.250000 0.01562500 2 t-inv F
0.250000 0.250000 0.250000 0.01562500 2 t-inv F
-0.250000 -0.250000 -0.250000 0.01562500 2 t-inv F
0.000000 0.500000 0.000000 0.01562500 3 t-inv F
0.000000 0.000000 0.500000 0.01562500 3 t-inv F
0.500000 0.500000 0.500000 0.01562500 3 t-inv F
-0.250000 -0.250000 0.000000 0.01562500 4 t-inv F
0.000000 0.250000 0.250000 0.01562500 4 t-inv F
0.000000 -0.250000 -0.250000 0.01562500 4 t-inv F
0.250000 0.000000 0.250000 0.01562500 4 t-inv F
-0.250000 0.000000 -0.250000 0.01562500 4 t-inv F
-0.500000 -0.250000 0.000000 0.01562500 5 t-inv F
0.000000 0.500000 0.250000 0.01562500 5 t-inv F
0.000000 -0.500000 -0.250000 0.01562500 5 t-inv F
0.250000 0.000000 0.500000 0.01562500 5 t-inv F
-0.250000 0.000000 -0.500000 0.01562500 5 t-inv F
0.250000 0.250000 -0.250000 0.01562500 5 t-inv F
-0.250000 -0.250000 0.250000 0.01562500 5 t-inv F
0.500000 0.250000 0.500000 0.01562500 5 t-inv F
-0.500000 -0.250000 -0.500000 0.01562500 5 t-inv F
0.250000 0.500000 0.000000 0.01562500 5 t-inv F
-0.250000 -0.500000 0.000000 0.01562500 5 t-inv F
0.250000 -0.250000 -0.250000 0.01562500 5 t-inv F
-0.250000 0.250000 0.250000 0.01562500 5 t-inv F
0.500000 0.500000 0.250000 0.01562500 5 t-inv F
-0.500000 -0.500000 -0.250000 0.01562500 5 t-inv F
0.000000 0.250000 0.500000 0.01562500 5 t-inv F
0.000000 -0.250000 -0.500000 0.01562500 5 t-inv F
-0.250000 0.250000 -0.250000 0.01562500 5 t-inv F
0.250000 -0.250000 0.250000 0.01562500 5 t-inv F
0.250000 0.500000 0.500000 0.01562500 5 t-inv F
-0.250000 -0.500000 -0.500000 0.01562500 5 t-inv F
0.500000 0.000000 0.250000 0.01562500 5 t-inv F
-0.500000 0.000000 -0.250000 0.01562500 5 t-inv F
0.250000 -0.250000 0.000000 0.01562500 6 t-inv F
0.000000 -0.250000 0.250000 0.01562500 6 t-inv F
0.000000 0.250000 -0.250000 0.01562500 6 t-inv F
0.250000 0.000000 -0.250000 0.01562500 6 t-inv F
-0.250000 0.000000 0.250000 0.01562500 6 t-inv F
0.250000 0.250000 0.500000 0.01562500 6 t-inv F
-0.250000 -0.250000 -0.500000 0.01562500 6 t-inv F
-0.250000 -0.500000 -0.250000 0.01562500 6 t-inv F
0.250000 0.500000 0.250000 0.01562500 6 t-inv F
-0.500000 -0.250000 -0.250000 0.01562500 6 t-inv F
0.500000 0.250000 0.250000 0.01562500 6 t-inv F
0.000000 0.500000 0.500000 0.01562500 7 t-inv F
0.500000 0.000000 0.500000 0.01562500 7 t-inv F
0.250000 -0.500000 -0.250000 0.01562500 8 t-inv F
0.250000 -0.250000 0.500000 0.01562500 8 t-inv F
-0.250000 0.250000 -0.500000 0.01562500 8 t-inv F
0.500000 0.250000 -0.250000 0.01562500 8 t-inv F
-0.500000 -0.250000 0.250000 0.01562500 8 t-inv F
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The number of bands has been changed from the values supplied in |
| the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 153. Now, NBANDS = 160. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 64 number of bands NBANDS= 160
number of dos NEDOS = 3000 number of ions NIONS = 10
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 32768
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4906
dimension x,y,z NGX = 32 NGY = 32 NGZ = 32
dimension x,y,z NGXF= 64 NGYF= 64 NGZF= 64
support grid NGXF= 64 NGYF= 64 NGZF= 64
ions per type = 2 1 1 6
NGX,Y,Z is equivalent to a cutoff of 6.74, 6.74, 6.74 a.u.
NGXF,Y,Z is equivalent to a cutoff of 13.48, 13.48, 13.48 a.u.
SYSTEM = (Cs2AgBiBr6)4 (Fm-3m) ~ Cs2AgBiBr6_mp-1
POSCAR = (Cs2AgBiBr6)4 (Fm-3m) ~ Cs2AgBiBr6_mp-1
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 = 0 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
Electronic Relaxation 1
ENCUT = 249.8 eV 18.36 Ry 4.29 a.u. 10.18 10.18 10.18*2*pi/ulx,y,z
ENINI = 249.8 initial cutoff
ENAUG = 503.9 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 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 = 3 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 = 0.13E+47 mass= -0.142E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 132.90107.87208.98 79.90
Ionic Valenz
ZVAL = 9.00 11.00 15.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.34 1.46 1.14
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 86.0000 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 = 53 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 = 0.16E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 34.81 234.89
Fermi-wavevector in a.u.,A,eV,Ry = 1.027264 1.941247 14.357837 1.055271
Thomas-Fermi vector in A = 2.161200
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 = 10 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
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
FOCKCORR= 1 mode to apply convergence corrections
LFOCKACE= T use Adeptively-Compressed-Exchange operator
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 2 reduce k-point grid by
NKREDY = 2 reduce k-point grid by
NKREDZ = 2 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.0000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.0000 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
NBANDSGWLOW= 1 first orbital included in HF term
NBLOCK_FOCK= 64 blocking factor in FOCK_ACC
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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 will be updated during run
spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 117
reciprocal scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 249.84
volume of cell : 348.08
direct lattice vectors reciprocal lattice vectors
0.000000000 5.583188190 5.583188190 -0.089554567 0.089554567 0.089554567
5.583188190 0.000000000 5.583188190 0.089554567 -0.089554567 0.089554567
5.583188190 5.583188190 0.000000000 0.089554567 0.089554567 -0.089554567
length of vectors
7.895820460 7.895820460 7.895820460 0.155113060 0.155113060 0.155113060
old parameters found on file WAVECAR:
energy-cutoff : 249.84
volume of cell : 348.08
direct lattice vectors reciprocal lattice vectors
0.000000000 5.583188190 5.583188190 -0.089554567 0.089554567 0.089554567
5.583188190 0.000000000 5.583188190 0.089554567 -0.089554567 0.089554567
5.583188190 5.583188190 0.000000000 0.089554567 0.089554567 -0.089554567
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.016
-0.02238864 0.02238864 0.02238864 0.125
-0.04477728 0.04477728 0.04477728 0.062
0.00000000 0.00000000 0.04477728 0.094
-0.02238864 0.02238864 0.06716593 0.375
0.04477728 -0.04477728 0.00000000 0.188
0.00000000 0.00000000 0.08955457 0.047
0.08955457 -0.04477728 0.00000000 0.094
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.016
0.25000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.062
0.25000000 0.25000000 0.00000000 0.094
0.50000000 0.25000000 0.00000000 0.375
-0.25000000 0.25000000 0.00000000 0.188
0.50000000 0.50000000 0.00000000 0.047
-0.25000000 0.50000000 0.25000000 0.094
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.25000000
0.75000000 0.75000000 0.75000000
0.50000000 0.50000000 0.50000000
0.00000000 0.00000000 0.00000000
0.74581981 0.25418019 0.25418019
0.25418019 0.74581981 0.74581981
0.25418019 0.25418019 0.74581981
0.74581981 0.74581981 0.25418019
0.25418019 0.74581981 0.25418019
0.74581981 0.25418019 0.74581981
position of ions in cartesian coordinates (Angst):
2.79159410 2.79159410 2.79159410
8.37478229 8.37478229 8.37478229
5.58318819 5.58318819 5.58318819
0.00000000 0.00000000 0.00000000
2.83827167 5.58318819 5.58318819
8.32810471 5.58318819 5.58318819
5.58318819 5.58318819 2.83827167
5.58318819 5.58318819 8.32810471
5.58318819 2.83827167 5.58318819
5.58318819 8.32810471 5.58318819
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 3119
k-point 2 : 0.2500 0.0000 0.0000 plane waves: 3113
k-point 3 : 0.5000 0.0000 0.0000 plane waves: 3142
k-point 4 : 0.2500 0.2500 0.0000 plane waves: 3122
k-point 5 : 0.5000 0.2500 0.0000 plane waves: 3122
k-point 6 : -0.2500 0.2500 0.0000 plane waves: 3114
k-point 7 : 0.5000 0.5000 0.0000 plane waves: 3138
k-point 8 : -0.2500 0.5000 0.2500 plane waves: 3112
maximum and minimum number of plane-waves per node : 563 501
maximum number of plane-waves: 3142
maximum index in each direction:
IXMAX= 10 IYMAX= 10 IZMAX= 10
IXMIN= -10 IYMIN= -10 IZMIN= -10
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 42 to avoid them
WARNING: aliasing errors must be expected set NGY to 42 to avoid them
WARNING: aliasing errors must be expected set NGZ to 42 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)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 1.414 (default was 1.131)
energy cutoff for augmentation 999.4
for species 2 augmentation radius 1.406 (default was 1.125)
energy cutoff for augmentation 999.4
for species 3 augmentation radius 1.357 (default was 1.086)
energy cutoff for augmentation 999.4
for species 4 augmentation radius 1.272 (default was 1.018)
energy cutoff for augmentation 999.4
real space projection operators:
total allocation : 1778.12 KBytes
max/ min on nodes : 306.84 285.55
Maximum index for augmentation-charges in exchange 230
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 43079. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 2765. kBytes
fftplans : 639. kBytes
grid : 1304. kBytes
one-center: 62. kBytes
HF : 129. kBytes
nonlr-proj: 563. kBytes
wavefun : 7617. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 21 NGY = 21 NGZ = 21
(NGX = 64 NGY = 64 NGZ = 64)
gives a total of 9261 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 529 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3830818E+02 (-0.1944370E+00)
number of electron 85.9999926 magnetization -0.0000000
augmentation part -1.0472001 magnetization -0.0000595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1702.49258809
-exchange EXHF = 204.69667159
-V(xc)+E(xc) XCENC = 92.34853494
PAW double counting = 6084.67782024 -5974.54444875
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -730.22571914
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.30818054 eV
energy without entropy = -38.30818054 energy(sigma->0) = -38.30818054
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1489100E+00 (-0.1169500E+00)
number of electron 85.9999926 magnetization 0.0000000
augmentation part -0.9588996 magnetization -0.0001038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1704.49760844
-exchange EXHF = 204.85725909
-V(xc)+E(xc) XCENC = 92.53159517
PAW double counting = 6203.14228670 -6092.43494451
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -729.28722727
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.45709058 eV
energy without entropy = -38.45709058 energy(sigma->0) = -38.45709058
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8547317E-01 (-0.5240552E-01)
number of electron 85.9999925 magnetization 0.0000000
augmentation part -0.9207075 magnetization -0.0001408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1705.28819145
-exchange EXHF = 204.99368179
-V(xc)+E(xc) XCENC = 92.70177855
PAW double counting = 6378.55120373 -6267.36890898
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -729.36367606
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.54256374 eV
energy without entropy = -38.54256374 energy(sigma->0) = -38.54256374
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3924579E-01 (-0.2309394E-01)
number of electron 85.9999925 magnetization 0.0000000
augmentation part -0.9077765 magnetization -0.0001560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1705.20307492
-exchange EXHF = 205.08747845
-V(xc)+E(xc) XCENC = 92.82011638
PAW double counting = 6531.00033453 -6419.57438524
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -729.94382742
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.58180954 eV
energy without entropy = -38.58180954 energy(sigma->0) = -38.58180954
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1763721E-01 (-0.1076528E-01)
number of electron 85.9999925 magnetization 0.0000000
augmentation part -0.8994176 magnetization -0.0001439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1705.41053318
-exchange EXHF = 205.16411494
-V(xc)+E(xc) XCENC = 92.90150226
PAW double counting = 6610.76946074 -6499.24411356
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -730.01142663
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.59944675 eV
energy without entropy = -38.59944675 energy(sigma->0) = -38.59944675
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8664147E-02 (-0.5516205E-02)
number of electron 85.9999925 magnetization 0.0000000
augmentation part -0.8924784 magnetization -0.0001167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1706.07695032
-exchange EXHF = 205.23043406
-V(xc)+E(xc) XCENC = 92.95414125
PAW double counting = 6628.10487934 -6516.53305900
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -729.51910491
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.60811089 eV
energy without entropy = -38.60811089 energy(sigma->0) = -38.60811089
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4495996E-02 (-0.2723847E-02)
number of electron 85.9999925 magnetization 0.0000000
augmentation part -0.8876014 magnetization -0.0000847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1706.66572432
-exchange EXHF = 205.27828930
-V(xc)+E(xc) XCENC = 92.98071770
PAW double counting = 6617.26976296 -6505.66227893
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -729.04492227
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.61260689 eV
energy without entropy = -38.61260689 energy(sigma->0) = -38.61260689
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2231758E-02 (-0.1334717E-02)
number of electron 85.9999924 magnetization 0.0000000
augmentation part -0.8845630 magnetization -0.0000567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1706.93704459
-exchange EXHF = 205.30660678
-V(xc)+E(xc) XCENC = 92.98974467
PAW double counting = 6600.95287210 -6489.31238223
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -728.84618406
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.61483865 eV
energy without entropy = -38.61483865 energy(sigma->0) = -38.61483865
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1099792E-02 (-0.6497873E-03)
number of electron 85.9999924 magnetization 0.0000000
augmentation part -0.8824499 magnetization -0.0000357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1706.98362912
-exchange EXHF = 205.32159766
-V(xc)+E(xc) XCENC = 92.99101613
PAW double counting = 6588.33962010 -6476.66828510
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -728.84780678
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.61593844 eV
energy without entropy = -38.61593844 energy(sigma->0) = -38.61593844
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5345996E-03 (-0.3093747E-03)
number of electron 85.9999924 magnetization -0.0000000
augmentation part -0.8807565 magnetization -0.0000221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1706.98457256
-exchange EXHF = 205.33062072
-V(xc)+E(xc) XCENC = 92.99143969
PAW double counting = 6580.90965817 -6469.21289022
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -728.88227752
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.61647304 eV
energy without entropy = -38.61647304 energy(sigma->0) = -38.61647304
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2567902E-03 (-0.1495566E-03)
number of electron 85.9999924 magnetization -0.0000000
augmentation part -0.8794594 magnetization -0.0000132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.01176865
-exchange EXHF = 205.33731293
-V(xc)+E(xc) XCENC = 92.99296787
PAW double counting = 6577.15495731 -6465.44145216
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -728.88029582
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.61672983 eV
energy without entropy = -38.61672983 energy(sigma->0) = -38.61672983
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1250554E-03 (-0.7219336E-04)
number of electron 85.9999924 magnetization -0.0000000
augmentation part -0.8786037 magnetization -0.0000082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.04716328
-exchange EXHF = 205.34222378
-V(xc)+E(xc) XCENC = 92.99481681
PAW double counting = 6575.41680848 -6463.69369617
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -728.86139317
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.61685488 eV
energy without entropy = -38.61685488 energy(sigma->0) = -38.61685488
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6060366E-04 (-0.3505954E-04)
number of electron 85.9999924 magnetization -0.0000000
augmentation part -0.8780583 magnetization -0.0000054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.06794886
-exchange EXHF = 205.34541939
-V(xc)+E(xc) XCENC = 92.99621669
PAW double counting = 6574.63897813 -6462.91024649
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -728.85088303
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.61691549 eV
energy without entropy = -38.61691549 energy(sigma->0) = -38.61691549
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2963868E-04 (-0.1733897E-04)
number of electron 85.9999924 magnetization -0.0000000
augmentation part -0.8776957 magnetization -0.0000040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.07600655
-exchange EXHF = 205.34739237
-V(xc)+E(xc) XCENC = 92.99716431
PAW double counting = 6574.29294269 -6462.56027478
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -728.84971185
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.61694513 eV
energy without entropy = -38.61694513 energy(sigma->0) = -38.61694513
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1474019E-04 (-0.8577606E-05)
number of electron 85.9999924 magnetization -0.0000000
augmentation part -0.8774402 magnetization -0.0000028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.07880383
-exchange EXHF = 205.34866122
-V(xc)+E(xc) XCENC = 92.99785257
PAW double counting = 6574.14863020 -6462.41290348
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -728.85194523
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.61695987 eV
energy without entropy = -38.61695987 energy(sigma->0) = -38.61695987
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7375144E-05 (-0.4280581E-05)
number of electron 85.9999924 magnetization -0.0000000
augmentation part -0.8772530 magnetization -0.0000019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 242.67844166
Ewald energy TEWEN = -4560.23970243
-Hartree energ DENC = -1707.08095874
-exchange EXHF = 205.35025292
-V(xc)+E(xc) XCENC = 92.99840654
PAW double counting = 6574.11204454 -6462.37410419
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -728.85346997
atomic energy EATOM = 6304.79280945
---------------------------------------------------
free energy TOTEN = -38.61696724 eV
energy without entropy = -38.61696724 energy(sigma->0) = -38.61696724
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.8558
average (electrostatic) potential at core
the test charge radii are 1.1312 1.1249 1.0856 1.0178
(the norm of the test charge is 1.0000)
1 -45.3188 2 -45.3188 3 -69.1960 4-103.5040 5 -59.4636
6 -59.4636 7 -59.4636 8 -59.4636 9 -59.4636 10 -59.4636
E-fermi : 0.8886 XC(G=0): -6.4718 alpha+bet : -7.7786
Fermi energy: 0.8885974503
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4538 1.00000
2 -24.4538 1.00000
3 -24.4028 1.00000
4 -24.4028 1.00000
5 -24.4028 1.00000
6 -21.7096 1.00000
7 -21.7011 1.00000
8 -15.6595 1.00000
9 -14.9713 1.00000
10 -14.9713 1.00000
11 -14.9713 1.00000
12 -14.7430 1.00000
13 -14.7430 1.00000
14 -10.6121 1.00000
15 -7.6443 1.00000
16 -7.6442 1.00000
17 -7.6442 1.00000
18 -7.5661 1.00000
19 -7.5660 1.00000
20 -7.5660 1.00000
21 -4.1260 1.00000
22 -4.1260 1.00000
23 -4.1260 1.00000
24 -4.0463 1.00000
25 -4.0463 1.00000
26 -3.4907 1.00000
27 -3.4907 1.00000
28 -3.4907 1.00000
29 -2.5838 1.00000
30 -1.9475 1.00000
31 -1.9475 1.00000
32 -1.9475 1.00000
33 -1.5699 1.00000
34 -1.5698 1.00000
35 -1.5698 1.00000
36 -1.3006 1.00000
37 -1.3006 1.00000
38 -1.3006 1.00000
39 -0.8756 1.00000
40 -0.8756 1.00000
41 -0.8756 1.00000
42 -0.1744 1.00000
43 -0.1744 1.00000
44 4.3606 0.00000
45 4.3606 0.00000
46 4.3606 0.00000
47 5.9261 0.00000
48 6.7410 0.00000
49 6.7410 0.00000
50 7.4875 0.00000
51 7.6676 0.00000
52 7.6677 0.00000
53 7.6677 0.00000
54 8.0114 0.00000
55 8.0527 0.00000
56 8.0527 0.00000
57 8.0528 0.00000
58 9.6493 0.00000
59 9.6493 0.00000
60 10.9275 0.00000
61 10.9275 0.00000
62 10.9275 0.00000
63 11.5025 0.00000
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20 -7.5135 1.00000
21 -4.6956 1.00000
22 -3.9465 1.00000
23 -3.9465 1.00000
24 -3.8568 1.00000
25 -3.8240 1.00000
26 -3.4752 1.00000
27 -3.4752 1.00000
28 -3.4009 1.00000
29 -2.3766 1.00000
30 -2.3032 1.00000
31 -2.3032 1.00000
32 -2.0149 1.00000
33 -1.8680 1.00000
34 -1.8679 1.00000
35 -1.8222 1.00000
36 -1.5076 1.00000
37 -1.5076 1.00000
38 -1.3613 1.00000
39 -1.2993 1.00000
40 -1.1593 1.00000
41 -1.1593 1.00000
42 -0.8280 1.00000
43 0.5519 1.00000
44 4.8395 0.00000
45 5.0911 0.00000
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47 8.1379 0.00000
48 8.1603 0.00000
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51 8.3705 0.00000
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56 9.1993 0.00000
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67 11.2140 0.00000
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76 13.1279 0.00000
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79 14.6763 0.00000
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81 14.9539 0.00000
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83 15.1152 0.00000
84 15.1676 0.00000
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91 16.6509 0.00000
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93 16.7035 0.00000
94 17.4289 0.00000
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100 19.2177 0.00000
101 19.2185 0.00000
102 19.2510 0.00000
103 19.4164 0.00000
104 19.4165 0.00000
105 19.5609 0.00000
106 19.7982 0.00000
107 19.7982 0.00000
108 19.8796 0.00000
109 19.9113 0.00000
110 19.9309 0.00000
111 20.2050 0.00000
112 20.6353 0.00000
113 20.7000 0.00000
114 20.7001 0.00000
115 20.8439 0.00000
116 20.8440 0.00000
117 20.8684 0.00000
118 20.9096 0.00000
119 21.3075 0.00000
120 21.3075 0.00000
121 21.5939 0.00000
122 21.9022 0.00000
123 21.9742 0.00000
124 22.1644 0.00000
125 22.1647 0.00000
126 22.1700 0.00000
127 22.4480 0.00000
128 22.4480 0.00000
129 22.8109 0.00000
130 23.0819 0.00000
131 23.5978 0.00000
132 23.7807 0.00000
133 24.0254 0.00000
134 24.0294 0.00000
135 24.5084 0.00000
136 24.5138 0.00000
137 25.0417 0.00000
138 25.0555 0.00000
139 25.0870 0.00000
140 25.2474 0.00000
141 25.3121 0.00000
142 25.5355 0.00000
143 25.5448 0.00000
144 25.5737 0.00000
145 25.6394 0.00000
146 25.6954 0.00000
147 26.6636 0.00000
148 26.7027 0.00000
149 26.7559 0.00000
150 26.8431 0.00000
151 26.9232 0.00000
152 27.1839 0.00000
153 27.2551 0.00000
154 27.3732 0.00000
155 27.5302 0.00000
156 27.7948 0.00000
157 28.1377 0.00000
158 28.3822 0.00000
159 28.6197 0.00000
160 28.9423 0.00000
--------------------------------------------------------------------------------------------------------
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
15.981 -4.225 0.000 0.000 0.000 -0.000 -0.000 -0.000
-4.225 1.119 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 1.120 -0.000 -0.000 -1.204 0.000 0.000
0.000 -0.000 -0.000 1.120 -0.000 0.000 -1.204 0.000
0.000 -0.000 -0.000 -0.000 1.120 0.000 0.000 -1.204
-0.000 0.000 -1.204 0.000 0.000 1.191 -0.000 -0.000
-0.000 0.000 0.000 -1.204 0.000 -0.000 1.191 -0.000
-0.000 0.000 0.000 0.000 -1.204 -0.000 -0.000 1.191
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
pseudopotential strength for first ion, spin component: 2
15.981 -4.225 0.000 0.000 0.000 -0.000 -0.000 -0.000
-4.225 1.119 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 1.120 -0.000 -0.000 -1.204 0.000 0.000
0.000 -0.000 -0.000 1.120 -0.000 0.000 -1.204 0.000
0.000 -0.000 -0.000 -0.000 1.120 0.000 0.000 -1.204
-0.000 0.000 -1.204 0.000 0.000 1.191 -0.000 -0.000
-0.000 0.000 0.000 -1.204 0.000 -0.000 1.191 -0.000
-0.000 0.000 0.000 0.000 -1.204 -0.000 -0.000 1.191
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
total augmentation occupancy for first ion, spin component: 1
2.997 2.252 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
2.252 1.758 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 2.027 0.000 0.000 0.006 0.000 0.000 0.000 0.000 -0.000 -0.001 -0.000
0.000 0.000 0.000 2.027 0.000 0.000 0.006 0.000 -0.001 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 2.027 0.000 0.000 0.006 0.000 -0.001 -0.000 0.000 0.000
0.000 -0.000 0.006 0.000 0.000 0.007 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.006 0.000 -0.000 0.007 -0.000 -0.000 0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 0.000 0.006 -0.000 -0.000 0.007 0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.005 -0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 0.000 -0.001 0.000 0.000 -0.000 -0.000 0.005 0.000 -0.000 -0.000
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.003 0.000 -0.000
0.000 0.000 -0.001 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.005 0.000
0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.003
total augmentation occupancy for first ion, spin component: 2
-0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
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0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 2.255 4.729 0.015 6.998
2 2.255 4.729 0.015 6.998
3 0.238 0.190 9.385 9.813
4 1.714 0.884 9.977 12.576
5 1.603 3.293 0.012 4.908
6 1.603 3.293 0.012 4.908
7 1.603 3.293 0.012 4.908
8 1.603 3.293 0.012 4.908
9 1.603 3.293 0.012 4.908
10 1.603 3.293 0.012 4.908
--------------------------------------------------
tot 16.081 30.289 19.465 65.836
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 -0.000 -0.000
2 -0.000 -0.000 -0.000 -0.000
3 -0.000 -0.000 0.000 0.000
4 -0.000 -0.000 -0.000 -0.000
5 0.000 0.000 -0.000 0.000
6 0.000 0.000 -0.000 0.000
7 0.000 0.000 -0.000 0.000
8 0.000 0.000 -0.000 0.000
9 0.000 0.000 -0.000 0.000
10 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot -0.000 0.000 0.000 0.000
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 249.84
volume of cell : 348.08
direct lattice vectors reciprocal lattice vectors
0.000000000 5.583188190 5.583188190 -0.089554567 0.089554567 0.089554567
5.583188190 0.000000000 5.583188190 0.089554567 -0.089554567 0.089554567
5.583188190 5.583188190 0.000000000 0.089554567 0.089554567 -0.089554567
length of vectors
7.895820460 7.895820460 7.895820460 0.155113060 0.155113060 0.155113060
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
-.103E-03 -.500E-04 -.666E-04 0.203E-14 -.189E-14 -.255E-14 0.678E-20 -.610E-19 -.136E-19
0.103E-03 0.495E-04 0.661E-04 -.815E-15 0.511E-14 -.333E-14 0.474E-19 0.203E-19 0.644E-19
0.284E-05 0.212E-05 0.240E-05 0.280E-13 -.284E-13 -.560E-13 -.265E-22 0.529E-22 -.529E-22
-.129E-06 -.598E-06 -.588E-07 0.285E-13 -.284E-13 -.278E-13 -.728E-22 -.463E-22 -.529E-22
-.195E+02 -.736E-04 -.725E-04 0.197E+02 -.355E-14 0.709E-14 -.394E+00 0.824E-17 -.173E-17
0.195E+02 0.736E-04 0.709E-04 -.197E+02 0.533E-14 -.653E-15 0.394E+00 -.282E-17 0.000E+00
-.772E-04 -.656E-04 -.195E+02 0.560E-14 -.222E-14 0.197E+02 0.455E-17 0.195E-17 -.394E+00
0.779E-04 0.639E-04 0.195E+02 -.695E-14 0.888E-15 -.197E+02 -.716E-17 -.154E-16 0.394E+00
-.754E-04 -.195E+02 -.614E-04 -.437E-14 0.197E+02 -.162E-13 -.102E-16 -.394E+00 -.824E-17
0.743E-04 0.195E+02 0.614E-04 0.191E-14 -.197E+02 0.113E-13 0.607E-17 0.394E+00 -.737E-17
-----------------------------------------------------------------------------------------------
0.109E-05 -.142E-05 -.491E-06 -.380E-14 0.000E+00 -.495E-14 -.672E-17 0.111E-15 -.711E-16
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.79159 2.79159 2.79159 -0.000000 -0.000000 -0.000000
8.37478 8.37478 8.37478 0.000000 0.000000 -0.000000
5.58319 5.58319 5.58319 -0.000000 0.000000 0.000000
0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000
2.83827 5.58319 5.58319 -0.252534 0.000000 0.000000
8.32810 5.58319 5.58319 0.252534 0.000000 0.000000
5.58319 5.58319 2.83827 0.000000 0.000000 -0.252534
5.58319 5.58319 8.32810 0.000000 0.000000 0.252534
5.58319 2.83827 5.58319 0.000000 -0.252534 0.000000
5.58319 8.32810 5.58319 0.000000 0.252534 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000001 -0.000001 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -38.6169672412 eV
energy without entropy= -38.6169672412 energy(sigma->0) = -38.61696724
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
--------------------------------------------------------------------------------------
303.284 0.000 -0.000 0.000 0.000 0.000
-0.000 -0.000 303.284 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 303.284 0.000
--------------------------------------------------------------------------------------
sumrule: sum of plasma frequencies squared should yield (valence only): 340.679
Anomalous Hall contribution (eV) 2/pi Imag((f_n-f_m) ^*)
--------------------------------------------------------------------------------------
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
--------------------------------------------------------------------------------------------------------------
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.21630 0.00262 0.00262 0.00262 0.00000 0.00000 -0.00000
0.43260 0.00529 0.00529 0.00529 0.00000 0.00000 -0.00000
0.64890 0.00808 0.00808 0.00808 0.00000 -0.00000 0.00000
0.86521 0.01106 0.01106 0.01106 0.00000 -0.00000 0.00000
1.08151 0.01431 0.01431 0.01431 0.00000 -0.00000 0.00000
1.29781 0.01793 0.01793 0.01793 -0.00000 -0.00000 0.00000
1.51411 0.02207 0.02207 0.02207 -0.00000 -0.00000 0.00000
1.73041 0.02689 0.02689 0.02689 -0.00000 -0.00000 0.00000
1.94671 0.03268 0.03268 0.03268 -0.00000 -0.00000 0.00000
2.16302 0.03981 0.03981 0.03981 -0.00000 -0.00000 0.00000
2.37932 0.04890 0.04890 0.04890 -0.00000 -0.00000 0.00000
2.59562 0.06095 0.06095 0.06095 -0.00000 -0.00000 0.00000
2.81192 0.07775 0.07775 0.07775 -0.00000 -0.00000 0.00000
3.02822 0.10280 0.10280 0.10280 -0.00000 -0.00000 0.00000
3.24452 0.14406 0.14406 0.14406 -0.00000 -0.00000 0.00000
3.46083 0.22440 0.22440 0.22440 -0.00000 -0.00000 0.00000
3.67713 0.44301 0.44301 0.44301 -0.00000 -0.00000 0.00000
3.89343 1.69982 1.69982 1.69982 -0.00000 -0.00000 0.00000
4.10973 2.05656 2.05656 2.05656 -0.00000 -0.00000 0.00000
4.32603 2.54620 2.54620 2.54620 -0.00000 -0.00000 0.00000
4.54233 6.25533 6.25533 6.25533 -0.00000 -0.00000 0.00000
4.75864 4.93920 4.93920 4.93920 -0.00000 -0.00000 0.00000
4.97494 3.31640 3.31640 3.31640 -0.00000 -0.00000 0.00000
5.19124 3.21394 3.21394 3.21394 0.00000 0.00000 0.00000
5.40754 3.87338 3.87338 3.87338 -0.00000 -0.00000 -0.00000
5.62384 2.21951 2.21951 2.21951 -0.00000 -0.00000 -0.00000
5.84014 2.12202 2.12202 2.12202 0.00000 -0.00000 -0.00000
6.05644 2.42368 2.42368 2.42368 0.00000 0.00000 -0.00000
6.27275 1.84783 1.84783 1.84783 -0.00000 0.00000 0.00000
6.48905 1.31788 1.31788 1.31788 -0.00000 -0.00000 0.00000
6.70535 1.49670 1.49670 1.49670 0.00000 0.00000 -0.00000
6.92165 1.50261 1.50261 1.50261 0.00000 0.00000 -0.00000
7.13795 1.61827 1.61827 1.61827 0.00000 0.00000 -0.00000
7.35425 1.01780 1.01780 1.01780 -0.00000 -0.00000 0.00000
7.57056 0.79069 0.79069 0.79069 -0.00000 -0.00000 -0.00000
7.78686 0.98009 0.98009 0.98009 -0.00000 -0.00000 0.00000
8.00316 1.02583 1.02583 1.02583 0.00000 0.00000 0.00000
8.21946 1.23427 1.23427 1.23427 0.00000 0.00000 0.00000
8.43576 1.68968 1.68968 1.68968 0.00000 -0.00000 -0.00000
8.65206 2.49519 2.49519 2.49519 -0.00000 -0.00000 -0.00000
8.86837 2.86522 2.86522 2.86522 0.00000 0.00000 -0.00000
9.08467 2.86312 2.86312 2.86312 0.00000 0.00000 -0.00000
9.30097 3.68002 3.68002 3.68002 -0.00000 -0.00000 0.00000
9.51727 3.16361 3.16361 3.16361 -0.00000 -0.00000 0.00000
9.73357 3.10806 3.10806 3.10806 -0.00000 -0.00000 0.00000
9.94987 3.52170 3.52170 3.52170 0.00000 0.00000 -0.00000
10.16618 2.77059 2.77059 2.77059 0.00000 0.00000 -0.00000
10.38248 2.27810 2.27810 2.27810 -0.00000 0.00000 -0.00000
10.59878 2.39556 2.39556 2.39556 -0.00000 -0.00000 0.00000
10.81508 2.05546 2.05546 2.05546 -0.00000 -0.00000 0.00000
11.03138 1.84797 1.84797 1.84797 -0.00000 -0.00000 -0.00000
11.24768 2.47745 2.47745 2.47745 -0.00000 -0.00000 -0.00000
11.46399 3.06441 3.06441 3.06441 -0.00000 -0.00000 -0.00000
11.68029 2.33061 2.33061 2.33061 0.00000 -0.00000 -0.00000
11.89659 2.37045 2.37045 2.37045 0.00000 -0.00000 -0.00000
12.11289 2.71960 2.71960 2.71960 0.00000 -0.00000 -0.00000
12.32919 2.99813 2.99813 2.99813 0.00000 0.00000 0.00000
12.54549 2.45612 2.45612 2.45612 0.00000 0.00000 0.00000
12.76179 2.19280 2.19280 2.19280 -0.00000 0.00000 -0.00000
12.97810 2.40619 2.40619 2.40619 -0.00000 0.00000 0.00000
13.19440 2.30158 2.30158 2.30158 -0.00000 -0.00000 0.00000
13.41070 1.70768 1.70768 1.70768 -0.00000 -0.00000 0.00000
13.62700 1.55009 1.55009 1.55009 -0.00000 -0.00000 0.00000
13.84330 1.38405 1.38405 1.38405 0.00000 0.00000 -0.00000
14.05960 1.59593 1.59593 1.59593 0.00000 0.00000 0.00000
14.27591 1.62818 1.62818 1.62818 -0.00000 0.00000 -0.00000
14.49221 1.56258 1.56258 1.56258 0.00000 0.00000 -0.00000
14.70851 2.02913 2.02913 2.02913 -0.00000 0.00000 0.00000
14.92481 1.94099 1.94099 1.94099 -0.00000 0.00000 0.00000
15.14111 2.08275 2.08275 2.08275 -0.00000 -0.00000 0.00000
15.35741 2.51312 2.51312 2.51312 -0.00000 -0.00000 0.00000
15.57372 2.71736 2.71736 2.71736 -0.00000 -0.00000 0.00000
15.79002 2.49144 2.49144 2.49144 -0.00000 -0.00000 0.00000
16.00632 2.83315 2.83315 2.83315 -0.00000 -0.00000 0.00000
16.22262 2.29712 2.29712 2.29712 -0.00000 -0.00000 0.00000
16.43892 2.04741 2.04741 2.04741 -0.00000 -0.00000 0.00000
16.65522 1.80142 1.80142 1.80142 -0.00000 -0.00000 -0.00000
16.87153 1.77480 1.77480 1.77480 -0.00000 -0.00000 0.00000
17.08783 1.92949 1.92949 1.92949 -0.00000 -0.00000 -0.00000
17.30413 1.58293 1.58293 1.58293 -0.00000 -0.00000 0.00000
17.52043 1.48110 1.48110 1.48110 -0.00000 -0.00000 -0.00000
17.73673 1.09498 1.09498 1.09498 -0.00000 0.00000 -0.00000
17.95303 1.01456 1.01456 1.01456 0.00000 0.00000 -0.00000
18.16933 0.80493 0.80493 0.80493 0.00000 0.00000 -0.00000
18.38564 0.93490 0.93490 0.93490 0.00000 0.00000 -0.00000
18.60194 1.13478 1.13478 1.13478 0.00000 0.00000 -0.00000
18.81824 0.85630 0.85630 0.85630 0.00000 0.00000 -0.00000
19.03454 0.79094 0.79094 0.79094 0.00000 0.00000 0.00000
19.25084 0.79504 0.79504 0.79504 0.00000 0.00000 -0.00000
19.46714 0.76164 0.76164 0.76164 0.00000 0.00000 0.00000
19.68345 0.78483 0.78483 0.78483 -0.00000 -0.00000 0.00000
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33.74305 0.03805 0.03805 0.03805 0.00000 -0.00000 -0.00000
33.95935 0.03230 0.03230 0.03230 -0.00000 0.00000 -0.00000
34.17565 0.02675 0.02675 0.02675 0.00000 0.00000 -0.00000
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35.04086 0.02530 0.02530 0.02530 0.00000 0.00000 -0.00000
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36.33867 0.02926 0.02926 0.02926 0.00000 0.00000 -0.00000
36.55497 0.02401 0.02401 0.02401 0.00000 0.00000 0.00000
36.77127 0.02012 0.02012 0.02012 0.00000 0.00000 -0.00000
36.98757 0.01974 0.01974 0.01974 0.00000 0.00000 -0.00000
37.20388 0.01459 0.01459 0.01459 0.00000 0.00000 -0.00000
37.42018 0.01420 0.01420 0.01420 0.00000 0.00000 -0.00000
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38.50169 0.01130 0.01130 0.01130 -0.00000 -0.00000 0.00000
38.71799 0.01388 0.01388 0.01388 -0.00000 -0.00000 0.00000
38.93429 0.01906 0.01906 0.01906 -0.00000 -0.00000 0.00000
39.15059 0.02535 0.02535 0.02535 -0.00000 -0.00000 0.00000
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39.58319 0.02694 0.02694 0.02694 -0.00000 -0.00000 -0.00000
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40.01580 0.01915 0.01915 0.01915 -0.00000 -0.00000 0.00000
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40.88100 0.01638 0.01638 0.01638 0.00000 0.00000 -0.00000
41.09731 0.01325 0.01325 0.01325 0.00000 0.00000 -0.00000
41.31361 0.01855 0.01855 0.01855 -0.00000 -0.00000 -0.00000
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42.17881 0.01963 0.01963 0.01963 -0.00000 0.00000 -0.00000
42.39511 0.02201 0.02201 0.02201 0.00000 0.00000 -0.00000
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49.31677 0.03009 0.03009 0.03009 0.00000 0.00000 -0.00000
49.53307 0.03377 0.03377 0.03377 -0.00000 0.00000 -0.00000
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50.18197 0.01610 0.01610 0.01610 0.00000 0.00000 -0.00000
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50.61458 0.02289 0.02289 0.02289 0.00000 0.00000 -0.00000
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51.04718 0.01804 0.01804 0.01804 -0.00000 0.00000 -0.00000
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57.31993 0.00052 0.00052 0.00052 0.00000 0.00000 -0.00000
57.53623 0.00050 0.00050 0.00050 0.00000 0.00000 -0.00000
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57.96883 0.00048 0.00048 0.00048 0.00000 0.00000 -0.00000
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59.91554 0.00040 0.00040 0.00040 0.00000 0.00000 -0.00000
60.13185 0.00039 0.00039 0.00039 0.00000 0.00000 -0.00000
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60.78075 0.00037 0.00037 0.00037 0.00000 0.00000 -0.00000
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61.21335 0.00036 0.00036 0.00036 0.00000 0.00000 -0.00000
61.42966 0.00036 0.00036 0.00036 0.00000 0.00000 -0.00000
61.64596 0.00035 0.00035 0.00035 0.00000 0.00000 -0.00000
61.86226 0.00034 0.00034 0.00034 0.00000 0.00000 -0.00000
62.07856 0.00034 0.00034 0.00034 0.00000 0.00000 -0.00000
62.29486 0.00033 0.00033 0.00033 0.00000 0.00000 -0.00000
62.51116 0.00033 0.00033 0.00033 0.00000 0.00000 -0.00000
62.72747 0.00032 0.00032 0.00032 0.00000 0.00000 -0.00000
62.94377 0.00032 0.00032 0.00032 0.00000 0.00000 -0.00000
63.16007 0.00032 0.00032 0.00032 0.00000 0.00000 -0.00000
63.37637 0.00031 0.00031 0.00031 0.00000 0.00000 -0.00000
63.59267 0.00031 0.00031 0.00031 0.00000 0.00000 -0.00000
63.80897 0.00030 0.00030 0.00030 0.00000 0.00000 -0.00000
64.02528 0.00030 0.00030 0.00030 0.00000 0.00000 -0.00000
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64.67418 0.00029 0.00029 0.00029 0.00000 0.00000 -0.00000
frequency dependent REAL DIELECTRIC FUNCTION (independent particle, no local field effects) density-density
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------------------------------
0.00000 3.60079 3.60079 3.60079 -0.00000 -0.00000 0.00000
0.21630 3.60361 3.60361 3.60361 -0.00000 -0.00000 0.00000
0.43260 3.61214 3.61214 3.61214 -0.00000 -0.00000 0.00000
0.64890 3.62655 3.62655 3.62655 -0.00000 -0.00000 0.00000
0.86521 3.64718 3.64718 3.64718 -0.00000 -0.00000 0.00000
1.08151 3.67452 3.67452 3.67452 -0.00000 -0.00000 0.00000
1.29781 3.70925 3.70925 3.70925 -0.00000 -0.00000 0.00000
1.51411 3.75231 3.75231 3.75231 -0.00000 -0.00000 0.00000
1.73041 3.80499 3.80499 3.80499 -0.00000 -0.00000 0.00000
1.94671 3.86904 3.86904 3.86904 -0.00000 -0.00000 0.00000
2.16302 3.94690 3.94690 3.94690 -0.00000 -0.00000 0.00000
2.37932 4.04205 4.04205 4.04205 -0.00000 -0.00000 0.00000
2.59562 4.15964 4.15964 4.15964 -0.00000 -0.00000 0.00000
2.81192 4.30762 4.30762 4.30762 -0.00000 -0.00000 0.00000
3.02822 4.49918 4.49918 4.49918 -0.00000 -0.00000 0.00000
3.24452 4.75835 4.75835 4.75835 -0.00000 -0.00000 0.00000
3.46083 5.13566 5.13566 5.13566 -0.00000 -0.00000 0.00000
3.67713 5.76266 5.76266 5.76266 -0.00000 -0.00000 0.00000
3.89343 6.77760 6.77760 6.77760 -0.00000 -0.00000 0.00000
4.10973 5.15732 5.15732 5.15732 0.00000 0.00000 -0.00000
4.32603 6.56900 6.56900 6.56900 0.00000 -0.00000 0.00000
4.54233 5.57999 5.57999 5.57999 -0.00000 -0.00000 0.00000
4.75864 2.04408 2.04408 2.04408 0.00000 0.00000 -0.00000
4.97494 2.96049 2.96049 2.96049 0.00000 0.00000 -0.00000
5.19124 2.04502 2.04502 2.04502 0.00000 0.00000 -0.00000
5.40754 1.80101 1.80101 1.80101 0.00000 0.00000 -0.00000
5.62384 1.40743 1.40743 1.40743 0.00000 0.00000 -0.00000
5.84014 2.19019 2.19019 2.19019 0.00000 0.00000 -0.00000
6.05644 1.59021 1.59021 1.59021 -0.00000 0.00000 0.00000
6.27275 1.45840 1.45840 1.45840 -0.00000 -0.00000 0.00000
6.48905 1.71348 1.71348 1.71348 0.00000 0.00000 -0.00000
6.70535 1.98196 1.98196 1.98196 0.00000 0.00000 -0.00000
6.92165 2.23327 2.23327 2.23327 -0.00000 0.00000 0.00000
7.13795 1.82697 1.82697 1.82697 -0.00000 -0.00000 0.00000
7.35425 1.95913 1.95913 1.95913 -0.00000 -0.00000 0.00000
7.57056 2.37820 2.37820 2.37820 0.00000 0.00000 0.00000
7.78686 2.71934 2.71934 2.71934 0.00000 0.00000 0.00000
8.00316 3.16557 3.16557 3.16557 0.00000 0.00000 0.00000
8.21946 3.31735 3.31735 3.31735 0.00000 -0.00000 -0.00000
8.43576 3.67919 3.67919 3.67919 0.00000 -0.00000 -0.00000
8.65206 3.80722 3.80722 3.80722 0.00000 0.00000 0.00000
8.86837 3.31930 3.31930 3.31930 0.00000 0.00000 0.00000
9.08467 3.03612 3.03612 3.03612 -0.00000 -0.00000 0.00000
9.30097 2.31494 2.31494 2.31494 -0.00000 -0.00000 0.00000
9.51727 1.98166 1.98166 1.98166 0.00000 0.00000 -0.00000
9.73357 2.07639 2.07639 2.07639 0.00000 0.00000 -0.00000
9.94987 1.55730 1.55730 1.55730 0.00000 0.00000 -0.00000
10.16618 0.93005 0.93005 0.93005 -0.00000 -0.00000 -0.00000
10.38248 1.08196 1.08196 1.08196 -0.00000 -0.00000 0.00000
10.59878 1.34567 1.34567 1.34567 -0.00000 -0.00000 0.00000
10.81508 1.24966 1.24966 1.24966 0.00000 -0.00000 -0.00000
11.03138 1.58087 1.58087 1.58087 0.00000 0.00000 -0.00000
11.24768 2.17098 2.17098 2.17098 -0.00000 -0.00000 -0.00000
11.46399 1.30729 1.30729 1.30729 0.00000 0.00000 -0.00000
11.68029 1.00821 1.00821 1.00821 0.00000 0.00000 0.00000
11.89659 1.51092 1.51092 1.51092 0.00000 0.00000 0.00000
12.11289 1.45506 1.45506 1.45506 0.00000 0.00000 0.00000
12.32919 0.85055 0.85055 0.85055 0.00000 0.00000 0.00000
12.54549 0.41122 0.41122 0.41122 -0.00000 0.00000 0.00000
12.76179 0.63378 0.63378 0.63378 -0.00000 -0.00000 0.00000
12.97810 0.68277 0.68277 0.68277 -0.00000 -0.00000 0.00000
13.19440 0.26874 0.26874 0.26874 -0.00000 -0.00000 0.00000
13.41070 0.28394 0.28394 0.28394 0.00000 0.00000 0.00000
13.62700 0.52803 0.52803 0.52803 0.00000 0.00000 -0.00000
13.84330 0.72532 0.72532 0.72532 0.00000 0.00000 -0.00000
14.05960 0.94549 0.94549 0.94549 -0.00000 -0.00000 -0.00000
14.27591 0.98254 0.98254 0.98254 -0.00000 -0.00000 -0.00000
14.49221 1.22811 1.22811 1.22811 -0.00000 0.00000 -0.00000
14.70851 1.19961 1.19961 1.19961 -0.00000 -0.00000 0.00000
14.92481 1.13804 1.13804 1.13804 -0.00000 -0.00000 0.00000
15.14111 1.03585 1.03585 1.03585 -0.00000 -0.00000 -0.00000
15.35741 1.32494 1.32494 1.32494 -0.00000 -0.00000 -0.00000
15.57372 0.47013 0.47013 0.47013 0.00000 0.00000 0.00000
15.79002 0.51705 0.51705 0.51705 0.00000 -0.00000 0.00000
16.00632 0.12467 0.12467 0.12467 -0.00000 -0.00000 0.00000
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24.87468 0.32739 0.32739 0.32739 0.00000 0.00000 -0.00000
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30.93113 0.51520 0.51520 0.51520 0.00000 0.00000 -0.00000
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31.36373 0.54081 0.54081 0.54081 0.00000 0.00000 -0.00000
31.58003 0.55669 0.55669 0.55669 0.00000 0.00000 -0.00000
31.79634 0.57248 0.57248 0.57248 0.00000 0.00000 -0.00000
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32.22894 0.59140 0.59140 0.59140 0.00000 0.00000 -0.00000
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33.09415 0.62172 0.62172 0.62172 0.00000 0.00000 -0.00000
33.31045 0.63459 0.63459 0.63459 0.00000 0.00000 -0.00000
33.52675 0.64071 0.64071 0.64071 0.00000 0.00000 -0.00000
33.74305 0.64504 0.64504 0.64504 0.00000 0.00000 -0.00000
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34.17565 0.65750 0.65750 0.65750 0.00000 0.00000 -0.00000
34.39196 0.66429 0.66429 0.66429 0.00000 0.00000 -0.00000
34.60826 0.67129 0.67129 0.67129 0.00000 0.00000 -0.00000
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35.25716 0.69453 0.69453 0.69453 0.00000 0.00000 -0.00000
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36.33867 0.71796 0.71796 0.71796 0.00000 0.00000 -0.00000
36.55497 0.71473 0.71473 0.71473 0.00000 0.00000 -0.00000
36.77127 0.72154 0.72154 0.72154 0.00000 0.00000 -0.00000
36.98757 0.73039 0.73039 0.73039 0.00000 0.00000 -0.00000
37.20388 0.72875 0.72875 0.72875 0.00000 0.00000 -0.00000
37.42018 0.74451 0.74451 0.74451 0.00000 0.00000 -0.00000
37.63648 0.74068 0.74068 0.74068 0.00000 0.00000 -0.00000
37.85278 0.75059 0.75059 0.75059 0.00000 0.00000 -0.00000
38.06908 0.74822 0.74822 0.74822 0.00000 0.00000 -0.00000
38.28538 0.75683 0.75683 0.75683 0.00000 0.00000 -0.00000
38.50169 0.76482 0.76482 0.76482 0.00000 0.00000 -0.00000
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39.15059 0.77356 0.77356 0.77356 0.00000 0.00000 -0.00000
39.36689 0.78149 0.78149 0.78149 0.00000 0.00000 -0.00000
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40.01580 0.78171 0.78171 0.78171 0.00000 0.00000 -0.00000
40.23210 0.78365 0.78365 0.78365 0.00000 0.00000 -0.00000
40.44840 0.79146 0.79146 0.79146 0.00000 0.00000 -0.00000
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40.88100 0.79415 0.79415 0.79415 0.00000 0.00000 -0.00000
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41.31361 0.81600 0.81600 0.81600 0.00000 0.00000 -0.00000
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42.17881 0.80814 0.80814 0.80814 0.00000 0.00000 -0.00000
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42.61142 0.81860 0.81860 0.81860 0.00000 0.00000 -0.00000
42.82772 0.81529 0.81529 0.81529 0.00000 0.00000 -0.00000
43.04402 0.81791 0.81791 0.81791 0.00000 0.00000 -0.00000
43.26032 0.82558 0.82558 0.82558 0.00000 0.00000 -0.00000
43.47662 0.83344 0.83344 0.83344 0.00000 0.00000 -0.00000
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43.90923 0.82519 0.82519 0.82519 0.00000 0.00000 -0.00000
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44.99073 0.84489 0.84489 0.84489 0.00000 0.00000 -0.00000
45.20704 0.83551 0.83551 0.83551 0.00000 0.00000 -0.00000
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45.63964 0.83983 0.83983 0.83983 0.00000 0.00000 -0.00000
45.85594 0.83733 0.83733 0.83733 0.00000 0.00000 -0.00000
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49.31677 0.84209 0.84209 0.84209 -0.00000 0.00000 -0.00000
49.53307 0.84540 0.84540 0.84540 0.00000 0.00000 -0.00000
49.74937 0.83972 0.83972 0.83972 0.00000 0.00000 -0.00000
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50.18197 0.84847 0.84847 0.84847 0.00000 0.00000 -0.00000
50.39827 0.85381 0.85381 0.85381 0.00000 0.00000 -0.00000
50.61458 0.85675 0.85675 0.85675 0.00000 0.00000 -0.00000
50.83088 0.84854 0.84854 0.84854 0.00000 0.00000 -0.00000
51.04718 0.85014 0.85014 0.85014 0.00000 0.00000 0.00000
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51.47978 0.85533 0.85533 0.85533 0.00000 -0.00000 -0.00000
51.69608 0.86003 0.86003 0.86003 0.00000 0.00000 -0.00000
51.91239 0.85696 0.85696 0.85696 0.00000 0.00000 -0.00000
52.12869 0.85550 0.85550 0.85550 0.00000 0.00000 -0.00000
52.34499 0.85477 0.85477 0.85477 0.00000 0.00000 0.00000
52.56129 0.85900 0.85900 0.85900 0.00000 0.00000 -0.00000
52.77759 0.85899 0.85899 0.85899 0.00000 0.00000 -0.00000
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53.21020 0.86107 0.86107 0.86107 0.00000 0.00000 -0.00000
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53.64280 0.86315 0.86315 0.86315 0.00000 0.00000 -0.00000
53.85910 0.86515 0.86515 0.86515 0.00000 0.00000 -0.00000
54.07540 0.86822 0.86822 0.86822 0.00000 0.00000 -0.00000
54.29170 0.87083 0.87083 0.87083 0.00000 0.00000 -0.00000
54.50800 0.87310 0.87310 0.87310 0.00000 0.00000 -0.00000
54.72431 0.87508 0.87508 0.87508 0.00000 0.00000 -0.00000
54.94061 0.87689 0.87689 0.87689 0.00000 0.00000 -0.00000
55.15691 0.87858 0.87858 0.87858 0.00000 0.00000 -0.00000
55.37321 0.88015 0.88015 0.88015 0.00000 0.00000 -0.00000
55.58951 0.88165 0.88165 0.88165 0.00000 0.00000 -0.00000
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56.02212 0.88445 0.88445 0.88445 0.00000 0.00000 -0.00000
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56.88732 0.88947 0.88947 0.88947 0.00000 0.00000 -0.00000
57.10362 0.89063 0.89063 0.89063 0.00000 0.00000 -0.00000
57.31993 0.89176 0.89176 0.89176 0.00000 0.00000 -0.00000
57.53623 0.89286 0.89286 0.89286 0.00000 0.00000 -0.00000
57.75253 0.89393 0.89393 0.89393 0.00000 0.00000 -0.00000
57.96883 0.89498 0.89498 0.89498 0.00000 0.00000 -0.00000
58.18513 0.89600 0.89600 0.89600 0.00000 0.00000 -0.00000
58.40143 0.89700 0.89700 0.89700 0.00000 0.00000 -0.00000
58.61774 0.89798 0.89798 0.89798 0.00000 0.00000 -0.00000
58.83404 0.89894 0.89894 0.89894 0.00000 0.00000 -0.00000
59.05034 0.89989 0.89989 0.89989 0.00000 0.00000 -0.00000
59.26664 0.90081 0.90081 0.90081 0.00000 0.00000 -0.00000
59.48294 0.90171 0.90171 0.90171 0.00000 0.00000 -0.00000
59.69924 0.90260 0.90260 0.90260 0.00000 0.00000 -0.00000
59.91554 0.90348 0.90348 0.90348 0.00000 0.00000 -0.00000
60.13185 0.90433 0.90433 0.90433 0.00000 0.00000 -0.00000
60.34815 0.90517 0.90517 0.90517 0.00000 0.00000 -0.00000
60.56445 0.90600 0.90600 0.90600 0.00000 0.00000 -0.00000
60.78075 0.90682 0.90682 0.90682 0.00000 0.00000 -0.00000
60.99705 0.90762 0.90762 0.90762 0.00000 0.00000 -0.00000
61.21335 0.90841 0.90841 0.90841 0.00000 0.00000 -0.00000
61.42966 0.90918 0.90918 0.90918 0.00000 0.00000 -0.00000
61.64596 0.90995 0.90995 0.90995 0.00000 0.00000 -0.00000
61.86226 0.91070 0.91070 0.91070 0.00000 0.00000 -0.00000
62.07856 0.91144 0.91144 0.91144 0.00000 0.00000 -0.00000
62.29486 0.91217 0.91217 0.91217 0.00000 0.00000 -0.00000
62.51116 0.91288 0.91288 0.91288 0.00000 0.00000 -0.00000
62.72747 0.91359 0.91359 0.91359 0.00000 0.00000 -0.00000
62.94377 0.91429 0.91429 0.91429 0.00000 0.00000 -0.00000
63.16007 0.91498 0.91498 0.91498 0.00000 0.00000 -0.00000
63.37637 0.91566 0.91566 0.91566 0.00000 0.00000 -0.00000
63.59267 0.91633 0.91633 0.91633 0.00000 0.00000 -0.00000
63.80897 0.91699 0.91699 0.91699 0.00000 0.00000 -0.00000
64.02528 0.91764 0.91764 0.91764 0.00000 0.00000 -0.00000
64.24158 0.91828 0.91828 0.91828 0.00000 0.00000 -0.00000
64.45788 0.91891 0.91891 0.91891 0.00000 0.00000 -0.00000
64.67418 0.91954 0.91954 0.91954 0.00000 0.00000 -0.00000
frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) current-current
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------------------------------
0.00000 24.04638 24.04638 24.04638 -0.00000 -0.00000 0.00000
0.21630 2.40981 2.40981 2.40981 -0.00000 -0.00000 0.00000
0.43260 1.21283 1.21283 1.21283 -0.00000 -0.00000 0.00000
0.64890 0.81755 0.81755 0.81755 -0.00000 -0.00000 0.00000
0.86521 0.62293 0.62293 0.62293 -0.00000 -0.00000 0.00000
1.08151 0.50887 0.50887 0.50887 -0.00000 -0.00000 0.00000
1.29781 0.43542 0.43542 0.43542 -0.00000 -0.00000 0.00000
1.51411 0.38560 0.38560 0.38560 -0.00000 -0.00000 0.00000
1.73041 0.35107 0.35107 0.35107 -0.00000 -0.00000 0.00000
1.94671 0.32742 0.32742 0.32742 -0.00000 -0.00000 0.00000
2.16302 0.31228 0.31228 0.31228 -0.00000 -0.00000 0.00000
2.37932 0.30461 0.30461 0.30461 -0.00000 -0.00000 0.00000
2.59562 0.30442 0.30442 0.30442 -0.00000 -0.00000 0.00000
2.81192 0.31303 0.31303 0.31303 -0.00000 -0.00000 0.00000
3.02822 0.33395 0.33395 0.33395 0.00000 -0.00000 0.00000
3.24452 0.37585 0.37585 0.37585 0.00000 -0.00000 0.00000
3.46083 0.46369 0.46369 0.46369 0.00000 -0.00000 0.00000
3.67713 0.70314 0.70314 0.70314 0.00000 -0.00000 0.00000
3.89343 2.00461 2.00461 2.00461 0.00000 -0.00000 0.00000
4.10973 2.25315 2.25315 2.25315 0.00000 0.00000 0.00000
4.32603 2.80686 2.80686 2.80686 0.00000 -0.00000 0.00000
4.54233 6.45810 6.45810 6.45810 0.00000 0.00000 -0.00000
4.75864 4.97448 4.97448 4.97448 -0.00000 -0.00000 -0.00000
4.97494 3.39870 3.39870 3.39870 -0.00000 -0.00000 -0.00000
5.19124 3.25084 3.25084 3.25084 -0.00000 -0.00000 -0.00000
5.40754 3.90097 3.90097 3.90097 -0.00000 -0.00000 0.00000
5.62384 2.23236 2.23236 2.23236 -0.00000 -0.00000 0.00000
5.84014 2.16449 2.16449 2.16449 -0.00000 -0.00000 0.00000
6.05644 2.44165 2.44165 2.44165 -0.00000 -0.00000 -0.00000
6.27275 1.86121 1.86121 1.86121 0.00000 -0.00000 0.00000
6.48905 1.33901 1.33901 1.33901 0.00000 0.00000 0.00000
6.70535 1.52540 1.52540 1.52540 0.00000 -0.00000 -0.00000
6.92165 1.53862 1.53862 1.53862 0.00000 0.00000 -0.00000
7.13795 1.64009 1.64009 1.64009 0.00000 0.00000 0.00000
7.35425 1.04338 1.04338 1.04338 -0.00000 -0.00000 0.00000
7.57056 0.82691 0.82691 0.82691 0.00000 0.00000 -0.00000
7.78686 1.02404 1.02404 1.02404 -0.00000 -0.00000 -0.00000
8.00316 1.08057 1.08057 1.08057 0.00000 0.00000 -0.00000
8.21946 1.29047 1.29047 1.29047 -0.00000 -0.00000 -0.00000
8.43576 1.75342 1.75342 1.75342 -0.00000 -0.00000 0.00000
8.65206 2.56081 2.56081 2.56081 -0.00000 -0.00000 0.00000
8.86837 2.91755 2.91755 2.91755 -0.00000 -0.00000 0.00000
9.08467 2.90780 2.90780 2.90780 -0.00000 -0.00000 -0.00000
9.30097 3.70675 3.70675 3.70675 -0.00000 -0.00000 -0.00000
9.51727 3.18355 3.18355 3.18355 0.00000 0.00000 -0.00000
9.73357 3.13034 3.13034 3.13034 0.00000 0.00000 0.00000
9.94987 3.53259 3.53259 3.53259 0.00000 -0.00000 0.00000
10.16618 2.76815 2.76815 2.76815 -0.00000 -0.00000 -0.00000
10.38248 2.27892 2.27892 2.27892 -0.00000 -0.00000 0.00000
10.59878 2.40201 2.40201 2.40201 -0.00000 -0.00000 -0.00000
10.81508 2.05962 2.05962 2.05962 -0.00000 -0.00000 0.00000
11.03138 1.85813 1.85813 1.85813 -0.00000 -0.00000 0.00000
11.24768 2.49927 2.49927 2.49927 -0.00000 0.00000 0.00000
11.46399 3.06921 3.06921 3.06921 -0.00000 -0.00000 0.00000
11.68029 2.33003 2.33003 2.33003 -0.00000 -0.00000 0.00000
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61.86226 0.00006 0.00006 0.00006 -0.00000 -0.00000 0.00000
62.07856 0.00005 0.00005 0.00005 -0.00000 -0.00000 0.00000
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62.51116 0.00005 0.00005 0.00005 -0.00000 -0.00000 0.00000
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63.16007 0.00005 0.00005 0.00005 -0.00000 -0.00000 0.00000
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frequency dependent REAL DIELECTRIC FUNCTION (independent particle, no local field effects) current-current
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------------------------------
0.00000 3.59820 3.59820 3.59820 -0.00000 -0.00000 0.00000
0.21630 3.60098 3.60098 3.60098 -0.00000 -0.00000 0.00000
0.43260 3.60948 3.60948 3.60948 -0.00000 -0.00000 0.00000
0.64890 3.62385 3.62385 3.62385 -0.00000 -0.00000 0.00000
0.86521 3.64442 3.64442 3.64442 -0.00000 -0.00000 0.00000
1.08151 3.67166 3.67166 3.67166 -0.00000 -0.00000 0.00000
1.29781 3.70628 3.70628 3.70628 -0.00000 -0.00000 0.00000
1.51411 3.74920 3.74920 3.74920 -0.00000 -0.00000 0.00000
1.73041 3.80169 3.80169 3.80169 -0.00000 -0.00000 0.00000
1.94671 3.86550 3.86550 3.86550 -0.00000 -0.00000 0.00000
2.16302 3.94305 3.94305 3.94305 -0.00000 -0.00000 0.00000
2.37932 4.03779 4.03779 4.03779 -0.00000 -0.00000 0.00000
2.59562 4.15482 4.15482 4.15482 -0.00000 -0.00000 0.00000
2.81192 4.30201 4.30201 4.30201 -0.00000 -0.00000 0.00000
3.02822 4.49240 4.49240 4.49240 -0.00000 -0.00000 0.00000
3.24452 4.74963 4.74963 4.74963 -0.00000 -0.00000 0.00000
3.46083 5.12317 5.12317 5.12317 -0.00000 -0.00000 0.00000
3.67713 5.73988 5.73988 5.73988 0.00000 -0.00000 0.00000
3.89343 6.68915 6.68915 6.68915 0.00000 -0.00000 0.00000
4.10973 5.05961 5.05961 5.05961 -0.00000 -0.00000 -0.00000
4.32603 6.45350 6.45350 6.45350 -0.00000 -0.00000 -0.00000
4.54233 5.28947 5.28947 5.28947 -0.00000 -0.00000 -0.00000
4.75864 1.83380 1.83380 1.83380 0.00000 -0.00000 0.00000
4.97494 2.83012 2.83012 2.83012 0.00000 -0.00000 0.00000
5.19124 1.92354 1.92354 1.92354 -0.00000 -0.00000 0.00000
5.40754 1.65222 1.65222 1.65222 -0.00000 0.00000 0.00000
5.62384 1.33126 1.33126 1.33126 0.00000 0.00000 0.00000
5.84014 2.11918 2.11918 2.11918 -0.00000 0.00000 0.00000
6.05644 1.50963 1.50963 1.50963 0.00000 0.00000 -0.00000
6.27275 1.40009 1.40009 1.40009 0.00000 0.00000 -0.00000
6.48905 1.67472 1.67472 1.67472 -0.00000 0.00000 -0.00000
6.70535 1.93732 1.93732 1.93732 -0.00000 -0.00000 -0.00000
6.92165 2.18999 2.18999 2.18999 0.00000 0.00000 -0.00000
7.13795 1.78109 1.78109 1.78109 -0.00000 -0.00000 0.00000
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7.57056 2.35841 2.35841 2.35841 -0.00000 -0.00000 -0.00000
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48.66786 0.84636 0.84636 0.84636 0.00000 0.00000 -0.00000
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49.10046 0.84618 0.84618 0.84618 0.00000 0.00000 -0.00000
49.31677 0.84198 0.84198 0.84198 -0.00000 -0.00000 0.00000
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49.96567 0.84260 0.84260 0.84260 0.00000 0.00000 -0.00000
50.18197 0.84842 0.84842 0.84842 0.00000 0.00000 -0.00000
50.39827 0.85373 0.85373 0.85373 0.00000 0.00000 -0.00000
50.61458 0.85666 0.85666 0.85666 -0.00000 0.00000 -0.00000
50.83088 0.84844 0.84844 0.84844 0.00000 0.00000 -0.00000
51.04718 0.85008 0.85008 0.85008 0.00000 0.00000 -0.00000
51.26348 0.85292 0.85292 0.85292 0.00000 0.00000 -0.00000
51.47978 0.85527 0.85527 0.85527 0.00000 0.00000 -0.00000
51.69608 0.85998 0.85998 0.85998 0.00000 0.00000 0.00000
51.91239 0.85690 0.85690 0.85690 0.00000 0.00000 -0.00000
52.12869 0.85543 0.85543 0.85543 0.00000 0.00000 0.00000
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52.56129 0.85896 0.85896 0.85896 0.00000 0.00000 -0.00000
52.77759 0.85895 0.85895 0.85895 0.00000 0.00000 -0.00000
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54.07540 0.86822 0.86822 0.86822 0.00000 0.00000 -0.00000
54.29170 0.87083 0.87083 0.87083 0.00000 0.00000 -0.00000
54.50800 0.87310 0.87310 0.87310 0.00000 0.00000 -0.00000
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54.94061 0.87690 0.87690 0.87690 0.00000 0.00000 -0.00000
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56.88732 0.88947 0.88947 0.88947 0.00000 0.00000 -0.00000
57.10362 0.89063 0.89063 0.89063 0.00000 0.00000 -0.00000
57.31993 0.89176 0.89176 0.89176 0.00000 0.00000 -0.00000
57.53623 0.89286 0.89286 0.89286 0.00000 0.00000 -0.00000
57.75253 0.89394 0.89394 0.89394 0.00000 0.00000 -0.00000
57.96883 0.89498 0.89498 0.89498 0.00000 0.00000 -0.00000
58.18513 0.89601 0.89601 0.89601 0.00000 0.00000 -0.00000
58.40143 0.89701 0.89701 0.89701 0.00000 0.00000 -0.00000
58.61774 0.89799 0.89799 0.89799 0.00000 0.00000 -0.00000
58.83404 0.89895 0.89895 0.89895 0.00000 0.00000 -0.00000
59.05034 0.89989 0.89989 0.89989 0.00000 0.00000 -0.00000
59.26664 0.90081 0.90081 0.90081 0.00000 0.00000 -0.00000
59.48294 0.90172 0.90172 0.90172 0.00000 0.00000 -0.00000
59.69924 0.90261 0.90261 0.90261 0.00000 0.00000 -0.00000
59.91554 0.90348 0.90348 0.90348 0.00000 0.00000 -0.00000
60.13185 0.90434 0.90434 0.90434 0.00000 0.00000 -0.00000
60.34815 0.90518 0.90518 0.90518 0.00000 0.00000 -0.00000
60.56445 0.90601 0.90601 0.90601 0.00000 0.00000 -0.00000
60.78075 0.90682 0.90682 0.90682 0.00000 0.00000 -0.00000
60.99705 0.90762 0.90762 0.90762 0.00000 0.00000 -0.00000
61.21335 0.90841 0.90841 0.90841 0.00000 0.00000 -0.00000
61.42966 0.90919 0.90919 0.90919 0.00000 0.00000 -0.00000
61.64596 0.90995 0.90995 0.90995 0.00000 0.00000 -0.00000
61.86226 0.91070 0.91070 0.91070 0.00000 0.00000 -0.00000
62.07856 0.91144 0.91144 0.91144 0.00000 0.00000 -0.00000
62.29486 0.91217 0.91217 0.91217 0.00000 0.00000 -0.00000
62.51116 0.91289 0.91289 0.91289 0.00000 0.00000 -0.00000
62.72747 0.91360 0.91360 0.91360 0.00000 0.00000 -0.00000
62.94377 0.91430 0.91430 0.91430 0.00000 0.00000 -0.00000
63.16007 0.91498 0.91498 0.91498 0.00000 0.00000 -0.00000
63.37637 0.91566 0.91566 0.91566 0.00000 0.00000 -0.00000
63.59267 0.91633 0.91633 0.91633 0.00000 0.00000 -0.00000
63.80897 0.91699 0.91699 0.91699 0.00000 0.00000 -0.00000
64.02528 0.91764 0.91764 0.91764 0.00000 0.00000 -0.00000
64.24158 0.91828 0.91828 0.91828 0.00000 0.00000 -0.00000
64.45788 0.91892 0.91892 0.91892 0.00000 0.00000 -0.00000
64.67418 0.91954 0.91954 0.91954 0.00000 0.00000 -0.00000
The outermost node in the dielectric function lies at epsilon= 20.9
--------------------------------------------------------------------------------------------------------
total charge
# of ion s p d tot
------------------------------------------
1 2.255 4.729 0.015 6.998
2 2.255 4.729 0.015 6.998
3 0.238 0.190 9.385 9.813
4 1.714 0.884 9.977 12.576
5 1.603 3.293 0.012 4.908
6 1.603 3.293 0.012 4.908
7 1.603 3.293 0.012 4.908
8 1.603 3.293 0.012 4.908
9 1.603 3.293 0.012 4.908
10 1.603 3.293 0.012 4.908
--------------------------------------------------
tot 16.081 30.289 19.465 65.836
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 -0.000 -0.000
2 -0.000 -0.000 -0.000 -0.000
3 -0.000 -0.000 0.000 0.000
4 -0.000 -0.000 -0.000 -0.000
5 0.000 0.000 -0.000 0.000
6 0.000 0.000 -0.000 0.000
7 0.000 0.000 -0.000 0.000
8 0.000 0.000 -0.000 0.000
9 0.000 0.000 -0.000 0.000
10 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot -0.000 0.000 0.000 0.000
total amount of memory used by VASP MPI-rank0 57490. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 2765. kBytes
fftplans : 639. kBytes
grid : 1304. kBytes
one-center: 62. kBytes
HF : 129. kBytes
nonlr-proj: 1121. kBytes
wavefun : 7617. kBytes
fock_wrk : 13853. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1081.789
User time (sec): 1078.161
System time (sec): 3.628
Elapsed time (sec): 1095.406
Maximum memory used (kb): 204928.
Average memory used (kb): N/A
Minor page faults: 22861
Major page faults: 39
Voluntary context switches: 199919