vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.01.31 20:30:35
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.75 0.77 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Sn_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 N 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
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 0.545 0.537 0.513- 4 2.07 3 2.07 7 2.22 2 2.41
2 0.554 0.670 0.423- 6 1.44 5 1.46 1 2.41
3 0.412 0.501 0.523- 11 1.46 10 1.46 1 2.07
4 0.594 0.421 0.455- 12 1.45 13 1.45 1 2.07
5 0.620 0.737 0.446- 14 1.08 15 1.11 16 1.11 2 1.46
6 0.557 0.657 0.327- 18 1.09 19 1.10 17 1.11 2 1.44
7 0.609 0.568 0.643- 28 1.10 8 1.52 9 1.53 1 2.22
8 0.707 0.593 0.635- 23 1.10 22 1.10 24 1.10 7 1.52
9 0.594 0.492 0.709- 27 1.10 26 1.10 25 1.11 7 1.53
10 0.388 0.411 0.550- 29 1.10 31 1.11 30 1.11 3 1.46
11 0.349 0.567 0.557- 33 1.10 32 1.11 34 1.11 3 1.46
12 0.687 0.396 0.464- 35 1.10 36 1.11 37 1.11 4 1.45
13 0.554 0.389 0.373- 39 1.10 40 1.11 38 1.11 4 1.45
14 0.618 0.750 0.517- 5 1.08
15 0.689 0.716 0.426- 5 1.11
16 0.607 0.800 0.409- 5 1.11
17 0.545 0.719 0.289- 6 1.11
18 0.505 0.610 0.310- 6 1.09
19 0.622 0.631 0.304- 6 1.10
20 0.367 0.717 0.388- 41 0.97
21 0.475 0.714 0.425-
22 0.749 0.537 0.613- 8 1.10
23 0.718 0.648 0.588- 8 1.10
24 0.733 0.615 0.701- 8 1.10
25 0.620 0.511 0.775- 9 1.11
26 0.628 0.431 0.689- 9 1.10
27 0.523 0.476 0.718- 9 1.10
28 0.571 0.626 0.663- 7 1.10
29 0.438 0.363 0.527- 10 1.10
30 0.383 0.404 0.624- 10 1.11
31 0.323 0.392 0.522- 10 1.11
32 0.281 0.552 0.532- 11 1.11
33 0.367 0.634 0.535- 11 1.10
34 0.344 0.567 0.631- 11 1.11
35 0.714 0.418 0.528- 12 1.10
36 0.692 0.322 0.462- 12 1.11
37 0.730 0.422 0.410- 12 1.11
38 0.588 0.413 0.312- 13 1.11
39 0.484 0.409 0.369- 13 1.10
40 0.557 0.315 0.371- 13 1.11
41 0.400 0.751 0.432- 20 0.97
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
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
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic 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
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.544941210 0.536767350 0.512736360
0.554126070 0.669570290 0.422778830
0.411823480 0.501254140 0.522700370
0.593816950 0.421460960 0.455091190
0.620361620 0.736953870 0.445777460
0.557234290 0.656987150 0.327408780
0.609257830 0.567719520 0.642675910
0.707307680 0.593240720 0.634807300
0.593672320 0.492170650 0.709216190
0.388339450 0.410978830 0.550448730
0.349011250 0.566884620 0.557158110
0.686747020 0.395580110 0.464003050
0.554115620 0.388693690 0.373010830
0.617502590 0.749596860 0.516765300
0.688524700 0.716399530 0.426037670
0.607337730 0.799841490 0.408533940
0.545478440 0.719431950 0.289103380
0.504555920 0.609740850 0.309536770
0.621629620 0.630521480 0.303545600
0.366834160 0.716621690 0.387690550
0.474773410 0.713842910 0.424505370
0.749055860 0.536908580 0.613432310
0.718493530 0.648309300 0.587881520
0.732504330 0.614881920 0.700541010
0.619714310 0.511477250 0.775473020
0.628434420 0.430736170 0.689446200
0.522664930 0.476198240 0.717542920
0.570506940 0.626437510 0.663491480
0.437785740 0.362670960 0.526618320
0.382636240 0.403535740 0.624082500
0.322566240 0.392352680 0.522311010
0.281280400 0.552401880 0.531661490
0.366949990 0.634362460 0.534964260
0.344369650 0.566559590 0.631127630
0.714144070 0.418081940 0.528044810
0.692343160 0.321912170 0.462307780
0.730072710 0.421551820 0.410048780
0.588471840 0.412841050 0.312136740
0.483737690 0.408609130 0.368895800
0.556592780 0.314890750 0.371298740
0.399556600 0.750591800 0.432138060
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
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.066666667 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 72
number of dos NEDOS = 301 number of ions NIONS = 41
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 3 9 27 1
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 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 = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 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 = 2 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 = 0.13E+47 mass= -0.514E-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 = 118.71 14.00 12.01 1.00 16.00
Ionic Valenz
ZVAL = 14.00 5.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.75 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 98.0000 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 = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.35E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 82.32 555.50
Fermi-wavevector in a.u.,A,eV,Ry = 0.503183 0.950877 3.444896 0.253193
Thomas-Fermi vector in A = 1.512574
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 will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after 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 23
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.54494121 0.53676735 0.51273636
0.55412607 0.66957029 0.42277883
0.41182348 0.50125414 0.52270037
0.59381695 0.42146096 0.45509119
0.62036162 0.73695387 0.44577746
0.55723429 0.65698715 0.32740878
0.60925783 0.56771952 0.64267591
0.70730768 0.59324072 0.63480730
0.59367232 0.49217065 0.70921619
0.38833945 0.41097883 0.55044873
0.34901125 0.56688462 0.55715811
0.68674702 0.39558011 0.46400305
0.55411562 0.38869369 0.37301083
0.61750259 0.74959686 0.51676530
0.68852470 0.71639953 0.42603767
0.60733773 0.79984149 0.40853394
0.54547844 0.71943195 0.28910338
0.50455592 0.60974085 0.30953677
0.62162962 0.63052148 0.30354560
0.36683416 0.71662169 0.38769055
0.47477341 0.71384291 0.42450537
0.74905586 0.53690858 0.61343231
0.71849353 0.64830930 0.58788152
0.73250433 0.61488192 0.70054101
0.61971431 0.51147725 0.77547302
0.62843442 0.43073617 0.68944620
0.52266493 0.47619824 0.71754292
0.57050694 0.62643751 0.66349148
0.43778574 0.36267096 0.52661832
0.38263624 0.40353574 0.62408250
0.32256624 0.39235268 0.52231101
0.28128040 0.55240188 0.53166149
0.36694999 0.63436246 0.53496426
0.34436965 0.56655959 0.63112763
0.71414407 0.41808194 0.52804481
0.69234316 0.32191217 0.46230778
0.73007271 0.42155182 0.41004878
0.58847184 0.41284105 0.31213674
0.48373769 0.40860913 0.36889580
0.55659278 0.31489075 0.37129874
0.39955660 0.75059180 0.43213806
position of ions in cartesian coordinates (Angst):
8.17411815 8.05151025 7.69104540
8.31189105 10.04355435 6.34168245
6.17735220 7.51881210 7.84050555
8.90725425 6.32191440 6.82636785
9.30542430 11.05430805 6.68666190
8.35851435 9.85480725 4.91113170
9.13886745 8.51579280 9.64013865
10.60961520 8.89861080 9.52210950
8.90508480 7.38255975 10.63824285
5.82509175 6.16468245 8.25673095
5.23516875 8.50326930 8.35737165
10.30120530 5.93370165 6.96004575
8.31173430 5.83040535 5.59516245
9.26253885 11.24395290 7.75147950
10.32787050 10.74599295 6.39056505
9.11006595 11.99762235 6.12800910
8.18217660 10.79147925 4.33655070
7.56833880 9.14611275 4.64305155
9.32444430 9.45782220 4.55318400
5.50251240 10.74932535 5.81535825
7.12160115 10.70764365 6.36758055
11.23583790 8.05362870 9.20148465
10.77740295 9.72463950 8.81822280
10.98756495 9.22322880 10.50811515
9.29571465 7.67215875 11.63209530
9.42651630 6.46104255 10.34169300
7.83997395 7.14297360 10.76314380
8.55760410 9.39656265 9.95237220
6.56678610 5.44006440 7.89927480
5.73954360 6.05303610 9.36123750
4.83849360 5.88529020 7.83466515
4.21920600 8.28602820 7.97492235
5.50424985 9.51543690 8.02446390
5.16554475 8.49839385 9.46691445
10.71216105 6.27122910 7.92067215
10.38514740 4.82868255 6.93461670
10.95109065 6.32327730 6.15073170
8.82707760 6.19261575 4.68205110
7.25606535 6.12913695 5.53343700
8.34889170 4.72336125 5.56948110
5.99334900 11.25887700 6.48207090
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 IYMIN= -24 IZMIN= -24
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 240760. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5289. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 637. kBytes
wavefun : 23694. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 98.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2767
Maximum index for augmentation-charges 2169 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.5513199E+03 (-0.2854128E+04)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -10688.16068792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.35563519
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = -0.06409068
eigenvalues EBANDS = -876.61413116
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 551.31986103 eV
energy without entropy = 551.38395171 energy(sigma->0) = 551.34122459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5792497E+03 (-0.5530321E+03)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -10688.16068792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.35563519
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01160135
eigenvalues EBANDS = -1455.93956616
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.92988194 eV
energy without entropy = -27.94148329 energy(sigma->0) = -27.93374905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1923783E+03 (-0.1906857E+03)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -10688.16068792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.35563519
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01852757
eigenvalues EBANDS = -1648.32483167
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.30822122 eV
energy without entropy = -220.32674879 energy(sigma->0) = -220.31439708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) :-0.1809470E+02 (-0.1801762E+02)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -10688.16068792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.35563519
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.02463929
eigenvalues EBANDS = -1666.42564838
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.40292622 eV
energy without entropy = -238.42756551 energy(sigma->0) = -238.41113931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) :-0.4981026E+00 (-0.4975293E+00)
number of electron 97.9999919 magnetization
augmentation part 10.9309160 magnetization
Broyden mixing:
rms(total) = 0.25551E+01 rms(broyden)= 0.25532E+01
rms(prec ) = 0.30277E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -10688.16068792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.35563519
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.02464268
eigenvalues EBANDS = -1666.92375435
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.90102880 eV
energy without entropy = -238.92567148 energy(sigma->0) = -238.90924302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.2145894E+02 (-0.4694306E+01)
number of electron 97.9999924 magnetization
augmentation part 10.3641495 magnetization
Broyden mixing:
rms(total) = 0.12534E+01 rms(broyden)= 0.12529E+01
rms(prec ) = 0.14064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2958
1.2958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -10867.99669852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.65888580
PAW double counting = 5035.17747272 -5082.01483066
entropy T*S EENTRO = 0.02953429
eigenvalues EBANDS = -1477.06660098
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.44208388 eV
energy without entropy = -217.47161817 energy(sigma->0) = -217.45192864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2823043E+01 (-0.9656719E+00)
number of electron 97.9999924 magnetization
augmentation part 10.2116014 magnetization
Broyden mixing:
rms(total) = 0.68386E+00 rms(broyden)= 0.68367E+00
rms(prec ) = 0.74924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6535
1.2768 2.0301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -10962.11793351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17706716
PAW double counting = 6560.31840541 -6609.28957179
entropy T*S EENTRO = 0.03278514
eigenvalues EBANDS = -1383.50994633
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.61904044 eV
energy without entropy = -214.65182558 energy(sigma->0) = -214.62996882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.8150808E+00 (-0.1933999E+00)
number of electron 97.9999925 magnetization
augmentation part 10.2064599 magnetization
Broyden mixing:
rms(total) = 0.16595E+00 rms(broyden)= 0.16575E+00
rms(prec ) = 0.22446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4876
2.2951 0.9595 1.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -11013.67327484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.22695098
PAW double counting = 7780.75277566 -7832.24312148
entropy T*S EENTRO = 0.02211449
eigenvalues EBANDS = -1331.65955795
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.80395968 eV
energy without entropy = -213.82607416 energy(sigma->0) = -213.81133117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1544310E+00 (-0.2553475E-01)
number of electron 97.9999926 magnetization
augmentation part 10.1880050 magnetization
Broyden mixing:
rms(total) = 0.90139E-01 rms(broyden)= 0.90000E-01
rms(prec ) = 0.13791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4538
2.1864 1.0310 1.0310 1.5669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -11036.21315689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.18414370
PAW double counting = 8011.17900209 -8062.77056477
entropy T*S EENTRO = 0.03907549
eigenvalues EBANDS = -1309.83818173
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.64952864 eV
energy without entropy = -213.68860413 energy(sigma->0) = -213.66255380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1372896E-02 (-0.7485675E-01)
number of electron 97.9999924 magnetization
augmentation part 10.1910308 magnetization
Broyden mixing:
rms(total) = 0.86687E-01 rms(broyden)= 0.86349E-01
rms(prec ) = 0.12101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
2.2030 1.4044 1.1532 0.8133 0.8133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -11049.34628888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.37668818
PAW double counting = 7987.01363600 -8038.52320545
entropy T*S EENTRO = 0.01371856
eigenvalues EBANDS = -1296.95560342
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.65090153 eV
energy without entropy = -213.66462010 energy(sigma->0) = -213.65547439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) : 0.2732701E-01 (-0.5420662E-02)
number of electron 97.9999923 magnetization
augmentation part 10.1923765 magnetization
Broyden mixing:
rms(total) = 0.94332E-01 rms(broyden)= 0.94182E-01
rms(prec ) = 0.13255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2001
2.2199 1.4411 1.0734 0.8715 0.7973 0.7973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -11053.23092904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.48880041
PAW double counting = 7985.56076003 -8037.05445263
entropy T*S EENTRO = 0.03408467
eigenvalues EBANDS = -1293.19199143
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.62357452 eV
energy without entropy = -213.65765919 energy(sigma->0) = -213.63493608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 207
total energy-change (2. order) : 0.9201613E-02 (-0.2176393E-01)
number of electron 97.9999926 magnetization
augmentation part 10.1758504 magnetization
Broyden mixing:
rms(total) = 0.88818E-01 rms(broyden)= 0.87936E-01
rms(prec ) = 0.12268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
2.1477 1.7652 0.9690 0.9690 0.6993 0.6993 0.5705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -11054.71230460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.53346758
PAW double counting = 7988.88799497 -8040.35123762
entropy T*S EENTRO = 0.03993476
eigenvalues EBANDS = -1291.78238148
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.61437291 eV
energy without entropy = -213.65430767 energy(sigma->0) = -213.62768449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 189
total energy-change (2. order) : 0.1281730E-01 (-0.3761631E-02)
number of electron 97.9999925 magnetization
augmentation part 10.1889233 magnetization
Broyden mixing:
rms(total) = 0.38168E-01 rms(broyden)= 0.38005E-01
rms(prec ) = 0.63850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2238
2.4707 2.4707 1.1316 1.1316 0.6036 0.6036 0.8188 0.5594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -11064.15311767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.64456376
PAW double counting = 7972.06783451 -8023.48894365
entropy T*S EENTRO = 0.03738374
eigenvalues EBANDS = -1282.47942978
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.60155561 eV
energy without entropy = -213.63893935 energy(sigma->0) = -213.61401685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6985670E-03 (-0.6269091E-02)
number of electron 97.9999924 magnetization
augmentation part 10.1963942 magnetization
Broyden mixing:
rms(total) = 0.64622E-01 rms(broyden)= 0.64175E-01
rms(prec ) = 0.86725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2196
2.6410 2.6410 1.1033 1.1033 0.9081 0.7761 0.7761 0.5139 0.5139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -11076.13566880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.81201649
PAW double counting = 7940.09470089 -7991.40755193
entropy T*S EENTRO = 0.03691717
eigenvalues EBANDS = -1270.77142434
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.60085704 eV
energy without entropy = -213.63777421 energy(sigma->0) = -213.61316276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1977560E-02 (-0.9147711E-03)
number of electron 97.9999924 magnetization
augmentation part 10.1940596 magnetization
Broyden mixing:
rms(total) = 0.67965E-01 rms(broyden)= 0.67943E-01
rms(prec ) = 0.88515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3114
3.0691 2.6879 1.5557 1.3679 0.9873 0.8507 0.8507 0.6672 0.5387 0.5387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -11081.67810835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.88666506
PAW double counting = 7930.46012344 -7981.70850771
entropy T*S EENTRO = 0.03673584
eigenvalues EBANDS = -1265.36989635
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.60283460 eV
energy without entropy = -213.63957044 energy(sigma->0) = -213.61507988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 198
total energy-change (2. order) :-0.1409259E-01 (-0.1646132E-01)
number of electron 97.9999926 magnetization
augmentation part 10.1791359 magnetization
Broyden mixing:
rms(total) = 0.71591E-01 rms(broyden)= 0.70623E-01
rms(prec ) = 0.90560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
3.7005 2.5067 1.7538 1.2097 1.2097 0.9186 0.9186 0.9919 0.5259 0.5259
0.5352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -11088.11691794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.94066857
PAW double counting = 7927.60363285 -7978.78427575
entropy T*S EENTRO = 0.03990510
eigenvalues EBANDS = -1259.07009350
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.61692719 eV
energy without entropy = -213.65683230 energy(sigma->0) = -213.63022889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3616621E-02 (-0.4350236E-03)
number of electron 97.9999926 magnetization
augmentation part 10.1792061 magnetization
Broyden mixing:
rms(total) = 0.65911E-01 rms(broyden)= 0.65887E-01
rms(prec ) = 0.83737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
4.5877 2.5854 2.2329 1.2632 1.0046 1.0046 1.0149 1.0149 0.5313 0.5313
0.6983 0.6387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -11090.09008780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.95448358
PAW double counting = 7928.71575858 -7979.90136849
entropy T*S EENTRO = 0.03938215
eigenvalues EBANDS = -1257.10886530
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.62054381 eV
energy without entropy = -213.65992597 energy(sigma->0) = -213.63367120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2218730E-02 (-0.4017393E-03)
number of electron 97.9999925 magnetization
augmentation part 10.1857256 magnetization
Broyden mixing:
rms(total) = 0.11442E-01 rms(broyden)= 0.10365E-01
rms(prec ) = 0.12911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4485
5.1668 2.4484 2.2704 1.0939 1.0939 1.2320 1.2320 0.9073 0.9073 0.5317
0.5317 0.8045 0.6100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -11091.31562570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.94113447
PAW double counting = 7928.11000540 -7979.30775310
entropy T*S EENTRO = 0.03626270
eigenvalues EBANDS = -1255.85693978
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.62276254 eV
energy without entropy = -213.65902524 energy(sigma->0) = -213.63485011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5295078E-02 (-0.2215646E-03)
number of electron 97.9999925 magnetization
augmentation part 10.1875971 magnetization
Broyden mixing:
rms(total) = 0.14142E-01 rms(broyden)= 0.13919E-01
rms(prec ) = 0.17874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5473
6.0127 2.7086 2.2970 1.5707 1.5036 1.0649 1.0649 0.5320 0.5320 1.0180
1.0180 0.8738 0.8738 0.5927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -11091.71849277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.93333791
PAW double counting = 7927.97452843 -7979.17232652
entropy T*S EENTRO = 0.03593967
eigenvalues EBANDS = -1255.45119782
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.62805762 eV
energy without entropy = -213.66399729 energy(sigma->0) = -213.64003751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5285382E-02 (-0.9944416E-04)
number of electron 97.9999925 magnetization
augmentation part 10.1867157 magnetization
Broyden mixing:
rms(total) = 0.20176E-02 rms(broyden)= 0.19221E-02
rms(prec ) = 0.30361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6558
7.1258 3.3475 2.2758 2.2758 1.0916 1.0916 0.5320 0.5320 1.3024 0.9056
0.9056 1.0437 1.0437 0.7692 0.5955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -11091.99563444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91713745
PAW double counting = 7929.91311571 -7981.12194165
entropy T*S EENTRO = 0.03620857
eigenvalues EBANDS = -1255.15238212
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.63334300 eV
energy without entropy = -213.66955157 energy(sigma->0) = -213.64541253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.2018466E-02 (-0.2598394E-04)
number of electron 97.9999925 magnetization
augmentation part 10.1874109 magnetization
Broyden mixing:
rms(total) = 0.83410E-02 rms(broyden)= 0.83223E-02
rms(prec ) = 0.10766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6370
7.3176 3.4038 2.2235 1.9255 1.4882 1.4882 1.0472 1.0472 0.5320 0.5320
0.9995 0.9995 0.8590 0.8590 0.8777 0.5931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -11092.08047009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91224441
PAW double counting = 7930.50697813 -7981.71823046
entropy T*S EENTRO = 0.03610209
eigenvalues EBANDS = -1255.06213902
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.63536147 eV
energy without entropy = -213.67146356 energy(sigma->0) = -213.64739550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.5436423E-03 (-0.1561352E-04)
number of electron 97.9999925 magnetization
augmentation part 10.1864240 magnetization
Broyden mixing:
rms(total) = 0.12351E-02 rms(broyden)= 0.10105E-02
rms(prec ) = 0.15704E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7225
7.7669 4.1059 2.4427 2.4427 1.4516 1.4516 1.3167 1.0484 1.0484 0.5320
0.5320 1.0220 1.0220 0.8774 0.8774 0.5930 0.7520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -11092.07307561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91156758
PAW double counting = 7930.46417579 -7981.67290343
entropy T*S EENTRO = 0.03628450
eigenvalues EBANDS = -1255.07210741
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.63590511 eV
energy without entropy = -213.67218961 energy(sigma->0) = -213.64799995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9362281E-03 (-0.9202443E-05)
number of electron 97.9999925 magnetization
augmentation part 10.1862242 magnetization
Broyden mixing:
rms(total) = 0.15629E-02 rms(broyden)= 0.15486E-02
rms(prec ) = 0.20106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7427
7.8974 4.6646 2.5013 2.5013 1.4954 1.4954 1.5668 1.0450 1.0450 0.5320
0.5320 1.1092 0.8753 0.8753 0.9585 0.9585 0.5932 0.7232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -11092.08354135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91124520
PAW double counting = 7930.52185593 -7981.73088912
entropy T*S EENTRO = 0.03631182
eigenvalues EBANDS = -1255.06197729
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.63684134 eV
energy without entropy = -213.67315316 energy(sigma->0) = -213.64894528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.1897041E-03 (-0.1246327E-05)
number of electron 97.9999925 magnetization
augmentation part 10.1863726 magnetization
Broyden mixing:
rms(total) = 0.46137E-03 rms(broyden)= 0.45596E-03
rms(prec ) = 0.63446E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7873
8.0297 5.1312 2.6494 2.6494 2.0269 1.4160 1.4160 1.4506 1.0457 1.0457
0.5320 0.5320 1.0310 1.0310 0.8733 0.8733 0.8798 0.5931 0.7534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -11092.09889750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91148898
PAW double counting = 7930.55059615 -7981.75994153
entropy T*S EENTRO = 0.03628798
eigenvalues EBANDS = -1255.04671859
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.63703105 eV
energy without entropy = -213.67331902 energy(sigma->0) = -213.64912704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.1455572E-03 (-0.7465172E-06)
number of electron 97.9999925 magnetization
augmentation part 10.1864227 magnetization
Broyden mixing:
rms(total) = 0.25597E-03 rms(broyden)= 0.25290E-03
rms(prec ) = 0.34637E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8232
8.1554 5.7058 3.1771 2.5222 2.0598 1.8928 1.3659 1.3659 1.0445 1.0445
0.5320 0.5320 1.1135 0.8750 0.8750 0.9658 0.9475 0.9475 0.5931 0.7496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -11092.09183068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91090254
PAW double counting = 7930.24775146 -7981.45621272
entropy T*S EENTRO = 0.03627933
eigenvalues EBANDS = -1255.05422000
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.63717660 eV
energy without entropy = -213.67345593 energy(sigma->0) = -213.64926971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 135
total energy-change (2. order) :-0.4539331E-04 (-0.2560016E-06)
number of electron 97.9999925 magnetization
augmentation part 10.1864391 magnetization
Broyden mixing:
rms(total) = 0.32870E-03 rms(broyden)= 0.32639E-03
rms(prec ) = 0.42687E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8645
8.2593 6.0954 3.5601 2.5843 2.1660 2.1209 1.3930 1.3930 1.0442 1.0442
0.5320 0.5320 1.2198 1.2198 0.8760 0.8760 1.0046 1.0046 0.5931 0.8833
0.7528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -11092.10886148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91128419
PAW double counting = 7930.25990520 -7981.46835746
entropy T*S EENTRO = 0.03626687
eigenvalues EBANDS = -1255.03761279
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.63722200 eV
energy without entropy = -213.67348886 energy(sigma->0) = -213.64931095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2821567E-04 (-0.2219056E-06)
number of electron 97.9999925 magnetization
augmentation part 10.1863909 magnetization
Broyden mixing:
rms(total) = 0.71523E-04 rms(broyden)= 0.68385E-04
rms(prec ) = 0.10515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8902
8.4293 6.4948 3.9341 2.5892 2.4877 1.8656 1.8656 1.3528 1.3528 1.0449
1.0449 0.5320 0.5320 1.2083 0.5931 0.8782 0.8782 0.9784 0.9784 0.8963
0.8963 0.7516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -11092.11250520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91117766
PAW double counting = 7930.29785588 -7981.50669897
entropy T*S EENTRO = 0.03627005
eigenvalues EBANDS = -1255.03350310
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.63725021 eV
energy without entropy = -213.67352026 energy(sigma->0) = -213.64934023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7849519E-05 (-0.7468284E-07)
number of electron 97.9999925 magnetization
augmentation part 10.1863909 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.14920346
Ewald energy TEWEN = 7046.76018316
-Hartree energ DENC = -11092.11203835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91111101
PAW double counting = 7930.31457497 -7981.52347131
entropy T*S EENTRO = 0.03627464
eigenvalues EBANDS = -1255.03386249
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.63725806 eV
energy without entropy = -213.67353270 energy(sigma->0) = -213.64934961
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.0075 2 -72.9678 3 -72.4532 4 -72.7486 5 -58.6693
6 -58.6200 7 -58.8804 8 -58.3776 9 -58.3877 10 -58.4439
11 -58.0919 12 -58.7924 13 -58.6549 14 -41.7018 15 -41.3943
16 -41.3483 17 -41.3234 18 -41.4962 19 -41.3466 20 -41.9079
21 -39.7802 22 -41.6738 23 -41.6697 24 -41.5799 25 -41.5971
26 -41.6273 27 -41.6393 28 -41.8351 29 -41.2913 30 -41.0333
31 -41.1036 32 -40.8546 33 -40.6959 34 -40.8067 35 -41.7615
36 -41.4466 37 -41.3455 38 -41.2510 39 -41.5063 40 -41.3383
41 -77.3321
E-fermi : -4.0947 XC(G=0): -1.3035 alpha+bet : -0.6947
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5771 2.00000
2 -25.5213 2.00000
3 -25.4439 2.00000
4 -25.4157 2.00000
5 -25.3497 2.00000
6 -22.1852 2.00000
7 -21.7271 2.00000
8 -21.2682 2.00000
9 -21.2391 2.00000
10 -19.3840 2.00000
11 -17.0835 2.00000
12 -16.9957 2.00000
13 -16.8593 2.00000
14 -16.5971 2.00000
15 -14.8573 2.00000
16 -14.5390 2.00000
17 -14.2226 2.00000
18 -14.0504 2.00000
19 -12.2218 2.00000
20 -11.2819 2.00000
21 -11.2078 2.00000
22 -10.9058 2.00000
23 -10.7657 2.00000
24 -10.6948 2.00000
25 -10.5428 2.00000
26 -10.5054 2.00000
27 -10.3848 2.00000
28 -10.1191 2.00000
29 -10.0670 2.00000
30 -9.8047 2.00000
31 -9.2601 2.00000
32 -9.0896 2.00000
33 -9.0036 2.00000
34 -8.8966 2.00000
35 -8.8215 2.00000
36 -8.6051 2.00000
37 -8.5830 2.00000
38 -8.3952 2.00000
39 -8.2466 2.00000
40 -8.2020 2.00000
41 -8.0255 2.00000
42 -7.4845 2.00000
43 -7.1033 2.00000
44 -6.8745 2.00000
45 -6.3650 2.00000
46 -4.8653 2.00000
47 -4.3731 2.06411
48 -4.2559 1.98306
49 -4.2449 1.95283
50 -1.9507 -0.00000
51 -0.5492 -0.00000
52 -0.1797 -0.00000
53 -0.0485 -0.00000
54 0.1126 -0.00000
55 0.2445 -0.00000
56 0.3518 -0.00000
57 0.4205 -0.00000
58 0.5654 -0.00000
59 0.6064 -0.00000
60 0.6604 -0.00000
61 0.7973 -0.00000
62 0.8376 -0.00000
63 1.0111 -0.00000
64 1.0796 -0.00000
65 1.1172 -0.00000
66 1.1384 -0.00000
67 1.2567 0.00000
68 1.3104 0.00000
69 1.3726 0.00000
70 1.3753 0.00000
71 1.4221 0.00000
72 1.4633 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
pseudopotential strength for first ion, spin component: 1
-25.075 -0.006 -0.023 0.036 0.009 7.589 0.003 0.011
-0.006 -25.085 0.021 0.021 -0.028 0.003 7.594 -0.010
-0.023 0.021 -25.075 0.004 -0.020 0.011 -0.010 7.589
0.036 0.021 0.004 -25.048 0.002 -0.017 -0.010 -0.002
0.009 -0.028 -0.020 0.002 -25.060 -0.004 0.013 0.009
7.589 0.003 0.011 -0.017 -0.004 2.403 0.000 -0.004
0.003 7.594 -0.010 -0.010 0.013 0.000 2.399 0.004
0.011 -0.010 7.589 -0.002 0.009 -0.004 0.004 2.404
-0.017 -0.010 -0.002 7.577 -0.001 0.007 0.004 0.001
-0.004 0.013 0.009 -0.001 7.582 0.001 -0.007 -0.005
0.001 0.003 0.000 0.001 0.002 -0.004 -0.002 0.003
-0.004 -0.008 -0.000 -0.001 -0.005 0.007 0.005 -0.004
-0.002 -0.009 -0.003 0.000 -0.006 -0.001 0.007 0.002
0.000 0.006 -0.010 -0.002 0.000 -0.001 -0.006 0.002
0.006 0.000 0.002 -0.009 -0.003 -0.003 -0.001 -0.002
-0.003 -0.015 -0.005 0.001 -0.009 -0.003 0.011 0.003
0.001 0.010 -0.015 -0.003 0.001 -0.002 -0.011 0.003
0.008 0.001 0.003 -0.013 -0.005 -0.005 -0.002 -0.003
total augmentation occupancy for first ion, spin component: 1
2.001 -0.000 0.000 0.001 0.001 0.009 -0.003 -0.000 0.003 0.006 0.001 0.002 0.079 0.049 -0.098 -0.048
-0.000 2.001 0.000 -0.000 -0.001 -0.003 0.009 0.001 -0.000 -0.004 0.007 0.007 -0.030 -0.012 0.049 0.020
0.000 0.000 2.002 0.001 -0.001 -0.000 0.001 0.011 0.005 -0.003 0.001 -0.002 0.069 0.133 0.069 -0.041
0.001 -0.000 0.001 2.001 0.000 0.003 -0.000 0.005 0.010 0.001 0.000 0.000 0.049 0.105 0.096 -0.029
0.001 -0.001 -0.001 0.000 2.001 0.006 -0.004 -0.003 0.001 0.013 0.005 0.003 0.031 0.061 -0.091 -0.018
0.009 -0.003 -0.000 0.003 0.006 0.051 -0.024 -0.001 0.015 0.038 0.010 -0.001 0.154 0.134 -0.242 -0.044
-0.003 0.009 0.001 -0.000 -0.004 -0.024 0.065 0.009 0.004 -0.002 0.052 0.005 -0.261 0.005 0.152 0.079
-0.000 0.001 0.011 0.005 -0.003 -0.001 0.009 0.053 0.025 -0.004 0.002 -0.006 0.176 0.180 0.249 -0.051
0.003 -0.000 0.005 0.010 0.001 0.015 0.004 0.025 0.072 0.007 0.011 0.000 0.134 0.199 0.098 -0.038
0.006 -0.004 -0.003 0.001 0.013 0.038 -0.002 -0.004 0.007 0.097 0.033 -0.002 0.061 0.167 -0.345 -0.018
0.001 0.007 0.001 0.000 0.005 0.010 0.052 0.002 0.011 0.033 1.726 0.072 -0.217 0.206 0.022 0.121
0.002 0.007 -0.002 0.000 0.003 -0.001 0.005 -0.006 0.000 -0.002 0.072 0.009 -0.054 -0.010 -0.027 0.019
0.079 -0.030 0.069 0.049 0.031 0.154 -0.261 0.176 0.134 0.061 -0.217 -0.054 3.007 0.634 0.091 -0.914
0.049 -0.012 0.133 0.105 0.061 0.134 0.005 0.180 0.199 0.167 0.206 -0.010 0.634 2.908 0.060 -0.212
-0.098 0.049 0.069 0.096 -0.091 -0.242 0.152 0.249 0.098 -0.345 0.022 -0.027 0.091 0.060 3.489 -0.009
-0.048 0.020 -0.041 -0.029 -0.018 -0.044 0.079 -0.051 -0.038 -0.018 0.121 0.019 -0.914 -0.212 -0.009 0.296
-0.029 0.006 -0.080 -0.063 -0.038 -0.039 -0.001 -0.052 -0.053 -0.053 -0.064 0.002 -0.213 -0.786 -0.012 0.074
0.060 -0.029 -0.041 -0.057 0.056 0.073 -0.040 -0.069 -0.021 0.108 0.014 0.009 -0.010 -0.011 -1.041 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.14920 12.14920 12.14920
Ewald 2532.93097 2740.87869 1772.94427 -58.32557 -219.43154 149.45590
Hartree 3800.69207 4093.89153 3197.53322 -84.40774 -285.21100 102.75591
E(xc) -382.87679 -383.41515 -383.73516 -0.09150 0.36440 0.09231
Local -7386.93923 -7894.43186 -6038.25520 141.72155 523.43685 -241.36186
n-local -107.34154 -110.65023 -112.01315 1.45983 3.86098 1.25180
augment 190.70062 192.21250 191.36948 -0.20853 -1.60782 -0.93486
Kinetic 1334.73821 1341.29166 1355.28505 0.02539 -17.50115 -9.84344
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9464868 -8.0736637 -4.7222861 0.1734299 3.9107225 1.4157589
in kB -2.8229115 -3.8327232 -2.2417599 0.0823305 1.8564951 0.6720880
external PRESSURE = -2.9657982 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.647E+02 -.727E+02 -.441E+02 0.671E+02 0.717E+02 0.490E+02 -.234E+01 0.147E+01 -.540E+01 0.362E-02 0.325E-02 -.140E-02
-.500E+01 -.124E+03 0.607E+02 -.899E+01 0.119E+03 -.487E+02 0.135E+02 0.538E+01 -.116E+02 -.130E-02 0.148E-02 -.373E-03
0.229E+03 0.635E+02 0.351E+02 -.226E+03 -.617E+02 -.511E+02 -.327E+01 -.177E+01 0.160E+02 0.487E-03 0.736E-03 0.284E-03
-.773E+02 0.216E+03 0.578E+02 0.677E+02 -.217E+03 -.439E+02 0.954E+01 0.147E+01 -.138E+02 0.384E-03 0.126E-03 -.450E-03
-.160E+03 -.228E+03 -.198E+01 0.162E+03 0.231E+03 0.253E+01 -.182E+01 -.262E+01 -.714E+00 -.744E-03 0.172E-03 -.208E-03
-.248E+02 -.465E+02 0.278E+03 0.250E+02 0.460E+02 -.281E+03 -.125E+00 -.364E+00 0.293E+01 -.515E-03 0.685E-03 0.273E-03
-.477E+02 -.759E+02 -.173E+03 0.479E+02 0.756E+02 0.172E+03 -.146E+00 0.340E+00 0.241E+00 0.200E-03 0.440E-03 0.598E-04
-.216E+03 -.785E+02 -.101E+03 0.216E+03 0.787E+02 0.101E+03 -.200E+00 -.116E+00 -.306E-01 0.180E-05 0.242E-03 -.294E-04
-.169E+02 0.978E+02 -.233E+03 0.169E+02 -.980E+02 0.233E+03 0.218E-01 0.231E+00 -.325E+00 0.269E-03 0.113E-03 0.197E-03
0.167E+03 0.227E+03 -.684E+02 -.168E+03 -.230E+03 0.693E+02 0.962E+00 0.304E+01 -.923E+00 -.262E-03 -.157E-02 0.357E-03
0.245E+03 -.982E+02 -.926E+02 -.248E+03 0.102E+03 0.934E+02 0.215E+01 -.336E+01 -.800E+00 -.842E-03 0.220E-02 0.526E-04
-.240E+03 0.153E+03 0.229E+02 0.243E+03 -.154E+03 -.232E+02 -.299E+01 0.104E+01 0.194E+00 0.187E-03 0.358E-06 -.754E-04
0.422E+02 0.173E+03 0.227E+03 -.435E+02 -.174E+03 -.230E+03 0.122E+01 0.122E+01 0.291E+01 0.231E-03 0.167E-04 -.331E-03
-.215E+02 -.613E+02 -.616E+02 0.213E+02 0.627E+02 0.678E+02 0.271E+00 -.107E+01 -.573E+01 -.136E-03 0.536E-04 -.786E-04
-.887E+02 -.217E+02 0.239E+02 0.937E+02 0.202E+02 -.252E+02 -.497E+01 0.143E+01 0.147E+01 -.105E-03 0.444E-04 -.255E-04
-.141E+02 -.902E+02 0.327E+02 0.130E+02 0.946E+02 -.351E+02 0.898E+00 -.458E+01 0.266E+01 -.194E-03 -.779E-04 0.125E-04
0.569E+01 -.626E+02 0.762E+02 -.665E+01 0.670E+02 -.787E+02 0.876E+00 -.445E+01 0.287E+01 -.150E-03 0.324E-04 0.161E-03
0.468E+02 0.279E+02 0.715E+02 -.510E+02 -.317E+02 -.732E+02 0.409E+01 0.362E+01 0.140E+01 -.685E-04 0.236E-03 0.324E-04
-.648E+02 0.999E+01 0.682E+02 0.697E+02 -.120E+02 -.700E+02 -.473E+01 0.194E+01 0.182E+01 -.812E-04 0.108E-03 0.259E-04
0.806E+02 0.153E+02 0.768E+02 -.850E+02 -.194E+02 -.824E+02 0.415E+01 0.411E+01 0.547E+01 0.668E-03 0.756E-03 0.791E-03
0.138E+02 -.376E+02 0.142E+02 -.149E+02 0.381E+02 -.134E+02 -.646E+00 0.134E+00 0.105E+00 -.902E-03 0.483E-03 0.661E-04
-.808E+02 0.348E+02 -.478E+01 0.840E+02 -.390E+02 0.320E+01 -.320E+01 0.416E+01 0.158E+01 0.443E-04 -.269E-04 -.256E-04
-.553E+02 -.619E+02 0.122E+02 0.562E+02 0.661E+02 -.158E+02 -.912E+00 -.417E+01 0.352E+01 -.113E-04 0.131E-03 -.566E-04
-.535E+02 -.321E+02 -.722E+02 0.554E+02 0.337E+02 0.770E+02 -.189E+01 -.160E+01 -.479E+01 0.130E-04 0.915E-04 0.622E-04
-.238E+02 -.258E+01 -.905E+02 0.256E+02 0.394E+01 0.953E+02 -.187E+01 -.135E+01 -.484E+01 0.393E-04 0.448E-04 0.851E-04
-.382E+02 0.748E+02 -.313E+02 0.408E+02 -.794E+02 0.299E+02 -.258E+01 0.464E+01 0.142E+01 0.968E-04 -.696E-04 0.249E-04
0.548E+02 0.295E+02 -.598E+02 -.602E+02 -.308E+02 0.605E+02 0.534E+01 0.124E+01 -.687E+00 0.232E-04 0.506E-05 0.133E-03
0.266E+02 -.741E+02 -.623E+02 -.295E+02 0.786E+02 0.639E+02 0.291E+01 -.442E+01 -.160E+01 0.361E-04 0.144E-03 0.569E-05
-.172E+01 0.884E+02 0.504E+01 0.556E+01 -.922E+02 -.689E+01 -.380E+01 0.377E+01 0.183E+01 0.136E-03 -.305E-03 -.404E-04
0.350E+02 0.435E+02 -.784E+02 -.354E+02 -.440E+02 0.836E+02 0.432E+00 0.578E+00 -.521E+01 -.492E-04 -.186E-03 0.288E-03
0.832E+02 0.495E+02 0.176E+02 -.879E+02 -.509E+02 -.196E+02 0.478E+01 0.139E+01 0.205E+01 -.250E-03 -.215E-03 -.637E-04
0.965E+02 0.536E+00 0.117E+02 -.101E+03 -.151E+01 -.136E+02 0.495E+01 0.978E+00 0.187E+01 -.324E-03 0.242E-03 -.121E-03
0.390E+02 -.681E+02 -.606E+01 -.378E+02 0.736E+02 0.419E+01 -.127E+01 -.535E+01 0.179E+01 0.922E-04 0.778E-03 -.358E-03
0.460E+02 -.153E+02 -.836E+02 -.464E+02 0.154E+02 0.889E+02 0.383E+00 -.451E-01 -.524E+01 -.104E-03 0.252E-03 0.282E-03
-.698E+02 0.189E+02 -.474E+02 0.720E+02 -.172E+02 0.522E+02 -.215E+01 -.163E+01 -.486E+01 0.865E-04 0.269E-04 0.843E-04
-.392E+02 0.890E+02 0.337E+01 0.396E+02 -.944E+02 -.346E+01 -.442E+00 0.538E+01 0.104E+00 0.519E-04 -.106E-03 -.104E-04
-.774E+02 0.238E+01 0.553E+02 0.806E+02 -.502E+00 -.593E+02 -.316E+01 -.186E+01 0.391E+01 0.890E-04 0.480E-04 -.100E-03
-.270E+02 0.888E+01 0.908E+02 0.295E+02 -.715E+01 -.953E+02 -.245E+01 -.173E+01 0.443E+01 0.295E-04 0.430E-04 -.721E-04
0.687E+02 0.228E+02 0.527E+02 -.742E+02 -.213E+02 -.531E+02 0.542E+01 -.147E+01 0.358E+00 0.462E-04 -.103E-04 -.188E-03
0.387E+01 0.919E+02 0.333E+02 -.372E+01 -.973E+02 -.334E+02 -.134E+00 0.539E+01 0.158E+00 0.429E-04 -.276E-04 -.557E-04
0.209E+03 -.270E+03 0.178E+02 -.206E+03 0.297E+03 0.970E+01 -.187E+01 -.283E+02 -.278E+02 -.290E-04 0.352E-03 -.775E-03
-----------------------------------------------------------------------------------------------
-.150E+02 0.173E+02 0.333E+02 0.369E-12 0.000E+00 0.213E-13 0.150E+02 -.173E+02 -.333E+02 0.811E-03 0.107E-01 -.156E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.17412 8.05151 7.69105 0.005500 0.467024 -0.461364
8.31189 10.04355 6.34168 -0.452461 0.103022 0.319079
6.17735 7.51881 7.84051 0.080249 0.114106 -0.013754
8.90725 6.32191 6.82637 -0.038477 0.145343 0.077326
9.30542 11.05431 6.68666 0.367318 -0.159541 -0.168171
8.35851 9.85481 4.91113 0.063565 -0.842473 -0.805023
9.13887 8.51579 9.64014 0.007048 0.070384 -0.077508
10.60962 8.89861 9.52211 0.052457 0.066839 0.025565
8.90508 7.38256 10.63824 -0.040904 0.003659 -0.027969
5.82509 6.16468 8.25673 0.107248 0.082885 -0.047794
5.23517 8.50327 8.35737 0.017626 0.056165 -0.009338
10.30121 5.93370 6.96005 -0.024789 0.037393 -0.041310
8.31173 5.83041 5.59516 -0.036675 0.012843 -0.048621
9.26254 11.24395 7.75148 0.134330 0.306142 0.500772
10.32787 10.74599 6.39057 0.042000 -0.017873 0.180360
9.11007 11.99762 6.12801 -0.191789 -0.202086 0.233239
8.18218 10.79148 4.33655 -0.083342 -0.032868 0.399970
7.56834 9.14611 4.64305 -0.092195 -0.135192 -0.330977
9.32444 9.45782 4.55318 0.094255 -0.120439 -0.019724
5.50251 10.74933 5.81536 -0.269212 0.082586 -0.077488
7.12160 10.70764 6.36758 -1.706057 0.551674 0.855724
11.23584 8.05363 9.20148 0.009974 -0.026894 -0.001233
10.77740 9.72464 8.81822 0.021580 0.015837 -0.006467
10.98756 9.22323 10.50812 0.021815 -0.005255 -0.005473
9.29571 7.67216 11.63210 -0.009466 0.003874 -0.061698
9.42652 6.46104 10.34169 0.012338 -0.044601 -0.008092
7.83997 7.14297 10.76314 -0.034761 -0.016888 -0.007516
8.55760 9.39656 9.95237 -0.026545 0.070853 0.027980
6.56679 5.44006 7.89927 0.038067 -0.066579 -0.015473
5.73954 6.05304 9.36124 0.028964 0.043628 -0.038611
4.83849 5.88529 7.83467 0.059128 0.047319 -0.019234
4.21921 8.28603 7.97492 0.011333 0.001993 -0.015349
5.50425 9.51544 8.02446 -0.044017 0.141049 -0.082869
5.16554 8.49839 9.46691 0.017322 -0.034694 0.020269
10.71216 6.27123 7.92067 0.036311 0.010288 0.039764
10.38515 4.82868 6.93462 -0.023498 0.034915 0.014169
10.95109 6.32328 6.15073 0.044569 0.018972 -0.032719
8.82708 6.19262 4.68205 0.015604 0.008840 -0.021525
7.25607 6.12914 5.53344 -0.046112 0.009758 -0.019145
8.34889 4.72336 5.56948 0.007866 0.014729 0.029789
5.99335 11.25888 6.48207 1.823833 -0.816738 -0.259562
-----------------------------------------------------------------------------------
total drift: -0.013246 0.011907 0.019547
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -213.6372580615 eV
energy without entropy= -213.6735326992 energy(sigma->0) = -213.64934961
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.2 %
volume of typ 3: 0.5 %
volume of typ 4: 0.1 %
volume of typ 5: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.946 0.956 10.015 11.918
2 0.977 2.113 0.023 3.113
3 0.958 2.135 0.021 3.114
4 0.960 2.141 0.021 3.122
5 0.673 1.484 0.035 2.192
6 0.673 1.489 0.036 2.198
7 0.665 1.419 0.026 2.110
8 0.671 1.500 0.026 2.198
9 0.671 1.497 0.026 2.194
10 0.670 1.472 0.035 2.176
11 0.670 1.479 0.035 2.184
12 0.670 1.476 0.035 2.181
13 0.670 1.478 0.035 2.183
14 0.170 0.002 0.000 0.172
15 0.166 0.002 0.000 0.168
16 0.162 0.002 0.000 0.164
17 0.163 0.002 0.000 0.165
18 0.168 0.002 0.000 0.170
19 0.166 0.002 0.000 0.169
20 0.161 0.006 0.000 0.167
21 0.112 0.004 0.000 0.116
22 0.166 0.002 0.000 0.168
23 0.165 0.002 0.000 0.168
24 0.164 0.002 0.000 0.166
25 0.163 0.002 0.000 0.165
26 0.165 0.002 0.000 0.167
27 0.165 0.002 0.000 0.167
28 0.166 0.002 0.000 0.168
29 0.166 0.002 0.000 0.168
30 0.165 0.002 0.000 0.167
31 0.165 0.002 0.000 0.167
32 0.165 0.002 0.000 0.167
33 0.163 0.002 0.000 0.165
34 0.165 0.002 0.000 0.167
35 0.167 0.002 0.000 0.169
36 0.165 0.002 0.000 0.167
37 0.166 0.002 0.000 0.168
38 0.165 0.002 0.000 0.168
39 0.166 0.002 0.000 0.168
40 0.165 0.002 0.000 0.167
41 1.260 2.853 0.010 4.123
--------------------------------------------------
tot 15.54 23.55 10.38 49.47
total amount of memory used by VASP MPI-rank0 240760. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5289. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 637. kBytes
wavefun : 23694. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 36.711
User time (sec): 30.620
System time (sec): 6.091
Elapsed time (sec): 38.363
Maximum memory used (kb): 812780.
Average memory used (kb): N/A
Minor page faults: 258106
Major page faults: 0
Voluntary context switches: 5752