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 2024.08.01 08:51:19
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 = 95
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 = 0.75 0.32 0.77 1.11 0.73
NPAR = 3
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
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 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 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 Si 05Jan2001
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 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 = 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 = 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 = 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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 N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 0.434 0.704 0.514- 2 1.03 4 1.04 3 1.11
2 0.387 0.712 0.486- 1 1.03
3 0.427 0.741 0.578- 1 1.11
4 0.468 0.729 0.468- 1 1.04
5 0.440 0.531 0.739- 26 1.10
6 0.426 0.623 0.665- 26 1.10
7 0.360 0.584 0.736- 26 1.10
8 0.572 0.475 0.486- 27 1.10
9 0.534 0.584 0.496- 27 1.10
10 0.540 0.511 0.590- 27 1.10
11 0.180 0.535 0.652- 28 1.10
12 0.181 0.419 0.623- 28 1.10
13 0.257 0.475 0.652- 28 1.10
14 0.129 0.271 0.408- 29 1.10
15 0.109 0.367 0.473- 29 1.10
16 0.130 0.379 0.358- 29 1.10
17 0.323 0.749 0.503- 30 1.08
18 0.309 0.730 0.386- 30 1.10
19 0.251 0.691 0.473- 30 1.08
20 0.203 0.557 0.345- 31 1.09
21 0.290 0.546 0.331- 31 1.09
22 0.235 0.465 0.285- 31 1.09
23 0.363 0.385 0.414- 25 1.10
24 0.338 0.357 0.525- 25 1.11
25 0.338 0.411 0.475- 23 1.10 24 1.11 32 1.87 33 1.88
26 0.403 0.563 0.695- 7 1.10 6 1.10 5 1.10 34 1.42
27 0.531 0.514 0.517- 9 1.10 8 1.10 10 1.10 35 1.42
28 0.209 0.482 0.617- 11 1.10 13 1.10 12 1.10 36 1.43
29 0.141 0.342 0.419- 14 1.10 16 1.10 15 1.10 37 1.42
30 0.302 0.705 0.454- 19 1.08 17 1.08 18 1.10
31 0.244 0.509 0.342- 20 1.09 21 1.09 22 1.09 32 1.86
32 0.250 0.445 0.448- 36 1.66 37 1.66 31 1.86 25 1.87
33 0.392 0.504 0.519- 34 1.65 35 1.66 25 1.88
34 0.380 0.503 0.629- 26 1.42 33 1.65
35 0.469 0.476 0.492- 27 1.42 33 1.66
36 0.217 0.509 0.527- 28 1.43 32 1.66
37 0.210 0.349 0.443- 29 1.42 32 1.66
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 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
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.433842050 0.703950710 0.513760440
0.387002050 0.711655610 0.486164590
0.426894540 0.740785980 0.577571410
0.468038650 0.729350280 0.467960480
0.440119680 0.530713510 0.738659130
0.426266770 0.622694170 0.665057540
0.360113790 0.583531520 0.736399150
0.571750160 0.475441740 0.485585620
0.534070130 0.583827090 0.495599880
0.539507640 0.511397800 0.590100700
0.180079870 0.534710900 0.651732780
0.181288480 0.418993480 0.623113180
0.257353860 0.475002690 0.651850200
0.129375390 0.271225330 0.407652530
0.108745880 0.367356240 0.472787760
0.130271130 0.379400560 0.357652840
0.323494560 0.749410370 0.503326580
0.309111350 0.730432080 0.385596320
0.250512640 0.691243630 0.473064700
0.203409190 0.557416900 0.344973430
0.289807920 0.546418390 0.330635610
0.235481170 0.464556410 0.285266580
0.362534270 0.384589890 0.414232350
0.338166600 0.357210020 0.524706540
0.338039150 0.411272870 0.474533930
0.403039500 0.563349520 0.695156710
0.531477610 0.513959710 0.517432750
0.208898790 0.482462420 0.617453240
0.141349490 0.341889440 0.419180090
0.301764050 0.705131970 0.454054160
0.243877720 0.508801190 0.342031070
0.250311500 0.445159600 0.448023280
0.391642310 0.503543220 0.519402490
0.380264220 0.502732750 0.628626460
0.469229930 0.475952830 0.491592450
0.217235950 0.508828510 0.526773390
0.209979810 0.348629800 0.442751470
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
----------------------------------------------------------------------------------------
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)
0.050000000 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
0.050000000 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= 63
number of dos NEDOS = 301 number of ions NIONS = 37
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 23 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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= -0.914E-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 = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 88.0000 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 = 0.40E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 121.62 820.74
Fermi-wavevector in a.u.,A,eV,Ry = 0.441061 0.833484 2.646801 0.194534
Thomas-Fermi vector in A = 1.416130
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 19
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 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)
0.43384205 0.70395071 0.51376044
0.38700205 0.71165561 0.48616459
0.42689454 0.74078598 0.57757141
0.46803865 0.72935028 0.46796048
0.44011968 0.53071351 0.73865913
0.42626677 0.62269417 0.66505754
0.36011379 0.58353152 0.73639915
0.57175016 0.47544174 0.48558562
0.53407013 0.58382709 0.49559988
0.53950764 0.51139780 0.59010070
0.18007987 0.53471090 0.65173278
0.18128848 0.41899348 0.62311318
0.25735386 0.47500269 0.65185020
0.12937539 0.27122533 0.40765253
0.10874588 0.36735624 0.47278776
0.13027113 0.37940056 0.35765284
0.32349456 0.74941037 0.50332658
0.30911135 0.73043208 0.38559632
0.25051264 0.69124363 0.47306470
0.20340919 0.55741690 0.34497343
0.28980792 0.54641839 0.33063561
0.23548117 0.46455641 0.28526658
0.36253427 0.38458989 0.41423235
0.33816660 0.35721002 0.52470654
0.33803915 0.41127287 0.47453393
0.40303950 0.56334952 0.69515671
0.53147761 0.51395971 0.51743275
0.20889879 0.48246242 0.61745324
0.14134949 0.34188944 0.41918009
0.30176405 0.70513197 0.45405416
0.24387772 0.50880119 0.34203107
0.25031150 0.44515960 0.44802328
0.39164231 0.50354322 0.51940249
0.38026422 0.50273275 0.62862646
0.46922993 0.47595283 0.49159245
0.21723595 0.50882851 0.52677339
0.20997981 0.34862980 0.44275147
position of ions in cartesian coordinates (Angst):
8.67684100 10.55926065 7.70640660
7.74004100 10.67483415 7.29246885
8.53789080 11.11178970 8.66357115
9.36077300 10.94025420 7.01940720
8.80239360 7.96070265 11.07988695
8.52533540 9.34041255 9.97586310
7.20227580 8.75297280 11.04598725
11.43500320 7.13162610 7.28378430
10.68140260 8.75740635 7.43399820
10.79015280 7.67096700 8.85151050
3.60159740 8.02066350 9.77599170
3.62576960 6.28490220 9.34669770
5.14707720 7.12504035 9.77775300
2.58750780 4.06837995 6.11478795
2.17491760 5.51034360 7.09181640
2.60542260 5.69100840 5.36479260
6.46989120 11.24115555 7.54989870
6.18222700 10.95648120 5.78394480
5.01025280 10.36865445 7.09597050
4.06818380 8.36125350 5.17460145
5.79615840 8.19627585 4.95953415
4.70962340 6.96834615 4.27899870
7.25068540 5.76884835 6.21348525
6.76333200 5.35815030 7.87059810
6.76078300 6.16909305 7.11800895
8.06079000 8.45024280 10.42735065
10.62955220 7.70939565 7.76149125
4.17797580 7.23693630 9.26179860
2.82698980 5.12834160 6.28770135
6.03528100 10.57697955 6.81081240
4.87755440 7.63201785 5.13046605
5.00623000 6.67739400 6.72034920
7.83284620 7.55314830 7.79103735
7.60528440 7.54099125 9.42939690
9.38459860 7.13929245 7.37388675
4.34471900 7.63242765 7.90160085
4.19959620 5.22944700 6.64127205
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 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 140 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 283364. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4162. kBytes
fftplans : 59758. kBytes
grid : 161733. kBytes
one-center: 113. kBytes
wavefun : 27598. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 88.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2527
Maximum index for augmentation-charges 1510 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6600741E+03 (-0.2130823E+04)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -8797.26171844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.96753343
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = -0.00287777
eigenvalues EBANDS = -575.02502356
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 660.07414927 eV
energy without entropy = 660.07702705 energy(sigma->0) = 660.07510853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5811707E+03 (-0.5446931E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -8797.26171844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.96753343
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01195301
eigenvalues EBANDS = -1156.21050496
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 78.90349866 eV
energy without entropy = 78.89154565 energy(sigma->0) = 78.89951432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2674060E+03 (-0.2651315E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -8797.26171844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.96753343
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1423.61615939
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.50251297 eV
energy without entropy = -188.51410878 energy(sigma->0) = -188.50637824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2848719E+02 (-0.2837617E+02)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -8797.26171844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.96753343
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1452.10334454
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.98969812 eV
energy without entropy = -217.00129393 energy(sigma->0) = -216.99356339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.6359571E+00 (-0.6346512E+00)
number of electron 88.0000004 magnetization
augmentation part 4.3518994 magnetization
Broyden mixing:
rms(total) = 0.27093E+01 rms(broyden)= 0.27065E+01
rms(prec ) = 0.29681E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -8797.26171844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.96753343
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1452.73930167
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.62565525 eV
energy without entropy = -217.63725106 energy(sigma->0) = -217.62952052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2007621E+02 (-0.7316518E+01)
number of electron 88.0000006 magnetization
augmentation part 3.6286098 magnetization
Broyden mixing:
rms(total) = 0.14368E+01 rms(broyden)= 0.14360E+01
rms(prec ) = 0.15504E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0732
1.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -8985.79245985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.91278514
PAW double counting = 4193.27893736 -4172.77361906
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1252.97205312
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.54944530 eV
energy without entropy = -197.56104111 energy(sigma->0) = -197.55331057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1665483E+01 (-0.3237435E+01)
number of electron 88.0000005 magnetization
augmentation part 3.5963063 magnetization
Broyden mixing:
rms(total) = 0.87498E+00 rms(broyden)= 0.87437E+00
rms(prec ) = 0.96782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0655
1.4411 0.6899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -9056.54855537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.53871120
PAW double counting = 5552.05913159 -5531.89565182
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1183.83456229
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.88396246 eV
energy without entropy = -195.89555827 energy(sigma->0) = -195.88782773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1783084E+01 (-0.5801707E+00)
number of electron 88.0000006 magnetization
augmentation part 3.5694204 magnetization
Broyden mixing:
rms(total) = 0.41878E+00 rms(broyden)= 0.41860E+00
rms(prec ) = 0.45033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3298
2.1843 1.2051 0.6000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -9096.65895893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.02168439
PAW double counting = 6417.76135082 -6397.66774942
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1144.35416976
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.10087867 eV
energy without entropy = -194.11247448 energy(sigma->0) = -194.10474394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.3452538E+00 (-0.1387259E+00)
number of electron 88.0000007 magnetization
augmentation part 3.5719122 magnetization
Broyden mixing:
rms(total) = 0.20744E+00 rms(broyden)= 0.20727E+00
rms(prec ) = 0.25397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
2.1185 1.3040 0.6759 0.9469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -9139.76334256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.30955878
PAW double counting = 7275.88851394 -7255.80238449
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1103.18493474
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.75562484 eV
energy without entropy = -193.76722065 energy(sigma->0) = -193.75949011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.6212061E-01 (-0.1982446E+00)
number of electron 88.0000006 magnetization
augmentation part 3.5721028 magnetization
Broyden mixing:
rms(total) = 0.15053E+00 rms(broyden)= 0.15012E+00
rms(prec ) = 0.19076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2235
2.2641 1.4055 0.9704 0.7387 0.7387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -9151.88251986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.57318367
PAW double counting = 7259.70707600 -7239.62816380
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1091.26004447
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.69350423 eV
energy without entropy = -193.70510004 energy(sigma->0) = -193.69736950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.7376000E-01 (-0.6266662E-01)
number of electron 88.0000006 magnetization
augmentation part 3.5605348 magnetization
Broyden mixing:
rms(total) = 0.53613E-01 rms(broyden)= 0.53389E-01
rms(prec ) = 0.79141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2310
2.1169 1.9022 1.0221 1.0221 0.6614 0.6614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -9160.97602812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.85135578
PAW double counting = 7300.44670454 -7280.34041565
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1082.39832500
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.61974423 eV
energy without entropy = -193.63134004 energy(sigma->0) = -193.62360950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1687870E-01 (-0.5740713E-02)
number of electron 88.0000006 magnetization
augmentation part 3.5638473 magnetization
Broyden mixing:
rms(total) = 0.26187E-01 rms(broyden)= 0.26165E-01
rms(prec ) = 0.48497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
2.5649 2.5649 1.2221 1.0167 1.0167 0.6644 0.6644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -9169.47069241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.95899503
PAW double counting = 7284.13562248 -7264.00891312
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1074.01484173
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.60286553 eV
energy without entropy = -193.61446134 energy(sigma->0) = -193.60673080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1502969E-01 (-0.3997125E-02)
number of electron 88.0000006 magnetization
augmentation part 3.5616348 magnetization
Broyden mixing:
rms(total) = 0.25761E-01 rms(broyden)= 0.25733E-01
rms(prec ) = 0.36597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3979
3.0675 2.5023 1.3076 1.0732 1.0732 0.6544 0.6544 0.8509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -9186.04618021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.18929184
PAW double counting = 7239.39838419 -7219.25059498
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1057.67570090
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.58783584 eV
energy without entropy = -193.59943165 energy(sigma->0) = -193.59170111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.8610029E-04 (-0.1681025E-02)
number of electron 88.0000006 magnetization
augmentation part 3.5593616 magnetization
Broyden mixing:
rms(total) = 0.11712E-01 rms(broyden)= 0.11683E-01
rms(prec ) = 0.19522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4283
3.5483 2.4812 1.3593 1.3593 0.9390 0.9390 0.9180 0.6555 0.6555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -9191.51341904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.26627291
PAW double counting = 7236.18824115 -7216.04493100
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1052.28087798
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.58774974 eV
energy without entropy = -193.59934555 energy(sigma->0) = -193.59161501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7994419E-02 (-0.2764916E-03)
number of electron 88.0000006 magnetization
augmentation part 3.5594081 magnetization
Broyden mixing:
rms(total) = 0.66506E-02 rms(broyden)= 0.66474E-02
rms(prec ) = 0.11394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5869
4.6761 2.5327 2.2546 1.3015 1.0161 1.0161 0.6535 0.6535 0.9654 0.7994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -9196.64654957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.29093623
PAW double counting = 7231.39298058 -7211.24188305
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1047.18819258
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.59574415 eV
energy without entropy = -193.60733997 energy(sigma->0) = -193.59960943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.7812797E-02 (-0.1183089E-03)
number of electron 88.0000006 magnetization
augmentation part 3.5594711 magnetization
Broyden mixing:
rms(total) = 0.51335E-02 rms(broyden)= 0.51326E-02
rms(prec ) = 0.75908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6708
5.4198 2.6477 2.4027 1.4103 1.2001 1.2001 0.9937 0.9937 0.6549 0.6549
0.8005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -9199.97654267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.30807751
PAW double counting = 7233.89734381 -7213.74404237
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1043.88535747
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.60355695 eV
energy without entropy = -193.61515276 energy(sigma->0) = -193.60742222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.8665210E-02 (-0.1110716E-03)
number of electron 88.0000006 magnetization
augmentation part 3.5587924 magnetization
Broyden mixing:
rms(total) = 0.27079E-02 rms(broyden)= 0.27054E-02
rms(prec ) = 0.41867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6867
5.8172 2.9866 2.2860 1.8055 1.1660 1.1660 0.9848 0.9848 0.6547 0.6547
0.8672 0.8672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -9201.41973520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.30662551
PAW double counting = 7239.26969353 -7219.11637273
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1042.44939750
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.61222216 eV
energy without entropy = -193.62381797 energy(sigma->0) = -193.61608743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.3401068E-02 (-0.1885015E-04)
number of electron 88.0000006 magnetization
augmentation part 3.5588192 magnetization
Broyden mixing:
rms(total) = 0.22694E-02 rms(broyden)= 0.22691E-02
rms(prec ) = 0.32305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7652
6.4944 3.2044 2.3671 2.0636 1.3363 1.1659 1.1659 1.0135 1.0135 0.6548
0.6548 1.0139 0.7998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -9201.77262961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.29981307
PAW double counting = 7239.95896450 -7219.80518684
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1042.09354859
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.61562323 eV
energy without entropy = -193.62721904 energy(sigma->0) = -193.61948850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3271317E-02 (-0.3409585E-04)
number of electron 88.0000006 magnetization
augmentation part 3.5587928 magnetization
Broyden mixing:
rms(total) = 0.12681E-02 rms(broyden)= 0.12664E-02
rms(prec ) = 0.18382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8041
7.1378 3.6847 2.3167 2.3167 1.0876 1.0876 1.2446 1.2446 0.6548 0.6548
1.0207 1.0207 0.9696 0.8158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -9202.08428121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.29570742
PAW double counting = 7240.67807017 -7220.52446419
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1041.78089097
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.61889455 eV
energy without entropy = -193.63049036 energy(sigma->0) = -193.62275982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.1121831E-02 (-0.6090032E-05)
number of electron 88.0000006 magnetization
augmentation part 3.5587313 magnetization
Broyden mixing:
rms(total) = 0.10841E-02 rms(broyden)= 0.10839E-02
rms(prec ) = 0.14451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8102
7.4905 3.7669 2.3863 2.3863 1.1609 1.1609 1.3768 1.3768 0.9928 0.9928
0.6548 0.6548 0.9720 0.9720 0.8079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -9202.12315550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.29220588
PAW double counting = 7240.36549918 -7220.21208575
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1041.73944442
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.62001638 eV
energy without entropy = -193.63161219 energy(sigma->0) = -193.62388165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.7123080E-03 (-0.4620747E-05)
number of electron 88.0000006 magnetization
augmentation part 3.5587463 magnetization
Broyden mixing:
rms(total) = 0.63118E-03 rms(broyden)= 0.63039E-03
rms(prec ) = 0.91836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8898
7.8038 4.5827 2.5205 2.5205 1.9359 1.1313 1.1313 1.2690 1.2690 1.0126
1.0126 0.6548 0.6548 0.9655 0.9655 0.8075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -9202.15027396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.29095013
PAW double counting = 7239.72799239 -7219.57466177
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1041.71169970
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.62072869 eV
energy without entropy = -193.63232450 energy(sigma->0) = -193.62459396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.6155448E-03 (-0.3662133E-05)
number of electron 88.0000006 magnetization
augmentation part 3.5587595 magnetization
Broyden mixing:
rms(total) = 0.30949E-03 rms(broyden)= 0.30935E-03
rms(prec ) = 0.48165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9290
8.2243 4.9866 2.7424 2.6160 2.1083 1.1154 1.1154 1.3805 0.6548 0.6548
1.1747 1.1747 1.0092 1.0092 1.0777 0.9421 0.8076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -9202.17907105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.29025466
PAW double counting = 7239.50355628 -7219.35042100
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1041.68262734
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.62134423 eV
energy without entropy = -193.63294004 energy(sigma->0) = -193.62520950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.2287816E-03 (-0.1034162E-05)
number of electron 88.0000006 magnetization
augmentation part 3.5587881 magnetization
Broyden mixing:
rms(total) = 0.25211E-03 rms(broyden)= 0.25184E-03
rms(prec ) = 0.35908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9634
8.2517 5.6318 3.0934 2.5470 2.0836 1.8839 1.1184 1.1184 1.2425 1.2425
0.6548 0.6548 1.0067 1.0067 1.0876 0.8051 0.9559 0.9559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -9202.18063597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.28947768
PAW double counting = 7239.27113451 -7219.11779858
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1041.68071489
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.62157301 eV
energy without entropy = -193.63316882 energy(sigma->0) = -193.62543828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1210806E-03 (-0.4006382E-06)
number of electron 88.0000006 magnetization
augmentation part 3.5587625 magnetization
Broyden mixing:
rms(total) = 0.17636E-03 rms(broyden)= 0.17628E-03
rms(prec ) = 0.23834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9950
8.3603 6.0052 3.3841 2.5867 2.1553 2.1553 1.1145 1.1145 1.5048 0.6548
0.6548 1.1904 1.1904 1.0058 1.0058 1.1412 0.8069 0.9371 0.9371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -9202.18906792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.28947824
PAW double counting = 7239.35650708 -7219.20308321
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1041.67249251
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.62169409 eV
energy without entropy = -193.63328990 energy(sigma->0) = -193.62555936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.5938344E-04 (-0.2221454E-06)
number of electron 88.0000006 magnetization
augmentation part 3.5587481 magnetization
Broyden mixing:
rms(total) = 0.10190E-03 rms(broyden)= 0.10154E-03
rms(prec ) = 0.13544E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0437
8.4937 6.5079 4.0129 2.4941 2.4941 2.2833 1.1110 1.1110 1.5511 1.2247
1.2247 1.2818 0.6548 0.6548 1.0067 1.0067 0.8066 1.0012 0.9768 0.9768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -9202.20692090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.28968274
PAW double counting = 7239.46075118 -7219.30733614
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1041.65489458
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.62175348 eV
energy without entropy = -193.63334929 energy(sigma->0) = -193.62561875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.2189537E-04 (-0.8050692E-07)
number of electron 88.0000006 magnetization
augmentation part 3.5587541 magnetization
Broyden mixing:
rms(total) = 0.90721E-04 rms(broyden)= 0.90654E-04
rms(prec ) = 0.11155E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0642
8.6105 6.7556 4.3704 2.8671 2.4023 2.2358 1.6471 1.6471 1.1114 1.1114
1.2370 1.2370 0.6548 0.6548 1.0035 1.0035 1.0677 1.0677 0.8060 0.9288
0.9288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -9202.21427164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.28969922
PAW double counting = 7239.46558757 -7219.31217843
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1041.64757632
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.62177537 eV
energy without entropy = -193.63337118 energy(sigma->0) = -193.62564064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.8951264E-05 (-0.3623484E-07)
number of electron 88.0000006 magnetization
augmentation part 3.5587541 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6229.75788234
-Hartree energ DENC = -9202.21679356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.28967442
PAW double counting = 7239.43725594 -7219.28387716
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1041.64500819
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.62178432 eV
energy without entropy = -193.63338013 energy(sigma->0) = -193.62564959
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -72.4683 2 -42.2990 3 -42.3088 4 -42.7987 5 -41.8077
6 -41.8136 7 -41.7614 8 -41.7549 9 -41.6651 10 -41.7654
11 -41.3202 12 -41.3145 13 -41.2193 14 -41.4213 15 -41.3990
16 -41.4512 17 -41.1666 18 -40.6646 19 -40.5964 20 -41.2485
21 -41.2010 22 -41.3385 23 -41.7582 24 -41.7551 25 -57.8513
26 -59.5246 27 -59.4594 28 -58.9945 29 -59.1301 30 -57.1671
31 -57.3801 32 -93.0248 33 -94.0917 34 -80.5423 35 -80.5231
36 -79.6967 37 -79.7591
E-fermi : -3.5973 XC(G=0): -0.9664 alpha+bet : -0.4895
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3099 2.00000
2 -24.8885 2.00000
3 -24.7310 2.00000
4 -24.2356 2.00000
5 -20.4018 2.00000
6 -17.4676 2.00000
7 -16.9028 2.00000
8 -16.6025 2.00000
9 -16.3440 2.00000
10 -16.1038 2.00000
11 -16.0167 2.00000
12 -15.4330 2.00000
13 -12.8767 2.00000
14 -12.2325 2.00000
15 -11.8259 2.00000
16 -11.3203 2.00000
17 -11.2390 2.00000
18 -10.9040 2.00000
19 -10.8858 2.00000
20 -10.6101 2.00000
21 -10.5351 2.00000
22 -10.4756 2.00000
23 -10.4344 2.00000
24 -10.3449 2.00000
25 -10.0923 2.00000
26 -9.9432 2.00000
27 -9.7943 2.00000
28 -9.1791 2.00000
29 -9.0535 2.00000
30 -8.7796 2.00000
31 -8.5738 2.00000
32 -8.2768 2.00000
33 -8.0099 2.00000
34 -7.8093 2.00000
35 -7.3666 2.00000
36 -7.2301 2.00000
37 -7.1336 2.00000
38 -7.0846 2.00000
39 -6.4481 2.00000
40 -6.2116 2.00000
41 -6.1128 2.00000
42 -5.9802 2.00000
43 -5.8557 2.00000
44 -3.7657 2.00000
45 -2.6426 -0.00000
46 -0.5439 -0.00000
47 -0.1631 -0.00000
48 0.0410 -0.00000
49 0.0735 -0.00000
50 0.2156 -0.00000
51 0.3532 -0.00000
52 0.4922 -0.00000
53 0.5338 -0.00000
54 0.5847 -0.00000
55 0.6854 -0.00000
56 0.7189 -0.00000
57 0.7643 -0.00000
58 0.8237 -0.00000
59 0.8656 -0.00000
60 0.9452 -0.00000
61 0.9779 -0.00000
62 1.0615 -0.00000
63 1.1289 -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
13.794 16.561 -0.003 0.003 0.002 -0.014 0.006 0.004
16.561 19.885 -0.004 0.003 0.002 -0.018 0.007 0.005
-0.003 -0.004 -7.110 -0.007 -0.007 -9.813 -0.011 -0.010
0.003 0.003 -0.007 -7.164 0.010 -0.011 -9.897 0.015
0.002 0.002 -0.007 0.010 -7.159 -0.010 0.015 -9.890
-0.014 -0.018 -9.813 -0.011 -0.010 -12.886 -0.017 -0.016
0.006 0.007 -0.011 -9.897 0.015 -0.017 -13.017 0.024
0.004 0.005 -0.010 0.015 -9.890 -0.016 0.024 -13.007
total augmentation occupancy for first ion, spin component: 1
7.440 -3.447 0.889 -0.288 -0.259 -0.235 0.086 0.099
-3.447 1.742 -0.802 0.199 0.171 0.145 -0.050 -0.065
0.889 -0.802 2.058 -0.004 0.033 -0.244 -0.028 -0.027
-0.288 0.199 -0.004 2.343 -0.043 -0.029 -0.471 0.044
-0.259 0.171 0.033 -0.043 2.452 -0.029 0.043 -0.463
-0.235 0.145 -0.244 -0.029 -0.029 0.033 0.008 0.007
0.086 -0.050 -0.028 -0.471 0.043 0.008 0.097 -0.013
0.099 -0.065 -0.027 0.044 -0.463 0.007 -0.013 0.094
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 6.46909 6.46909 6.46909
Ewald 1982.69301 2124.24251 2122.81935 989.10521 467.57961 492.32434
Hartree 2797.30811 3340.56668 3064.34262 809.29989 321.27869 465.90190
E(xc) -342.96665 -344.14629 -343.37583 0.39959 0.33328 0.02428
Local -5664.23991 -6393.48165 -6069.19905 -1781.33413 -771.94793 -961.87950
n-local -131.21814 -139.77164 -130.65229 3.54216 2.92016 1.79612
augment 16.72083 19.02572 16.80398 -0.97545 -0.82711 -0.44543
Kinetic 1334.09990 1378.93213 1324.85812 -17.35875 -18.79879 4.17996
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1337530 -8.1634566 -7.9340077 2.6785152 0.5379066 1.9016692
in kB -0.4036607 -2.9065122 -2.8248194 0.9536570 0.1915159 0.6770692
external PRESSURE = -2.0449975 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.132E+03 -.142E+03 0.278E+01 0.133E+03 0.118E+03 0.176E+01 -.158E+01 0.239E+02 -.252E+01 0.757E-04 -.154E-03 -.597E-05
0.302E+02 -.381E+02 0.307E+02 -.359E+02 0.378E+02 -.337E+02 0.623E+01 -.552E+00 0.274E+01 0.139E-04 -.352E-04 0.973E-06
-.101E+02 -.627E+02 -.607E+02 0.105E+02 0.643E+02 0.628E+02 0.820E+00 -.241E+01 -.462E+01 0.828E-05 -.456E-04 -.157E-04
-.659E+02 -.500E+02 0.529E+02 0.701E+02 0.525E+02 -.564E+02 -.433E+01 -.217E+01 0.454E+01 -.310E-05 -.499E-04 0.893E-05
-.547E+02 0.192E+02 -.717E+02 0.584E+02 -.218E+02 0.750E+02 -.375E+01 0.245E+01 -.335E+01 0.149E-04 -.105E-04 0.357E-05
-.390E+02 -.645E+02 -.209E+02 0.413E+02 0.691E+02 0.186E+02 -.240E+01 -.457E+01 0.232E+01 0.123E-04 0.153E-04 -.848E-05
0.381E+02 -.311E+02 -.716E+02 -.425E+02 0.327E+02 0.747E+02 0.440E+01 -.156E+01 -.318E+01 -.197E-04 0.175E-04 0.183E-04
-.812E+02 0.330E+02 0.281E+02 0.853E+02 -.359E+02 -.306E+02 -.416E+01 0.295E+01 0.243E+01 -.674E-05 0.312E-05 -.170E-04
-.512E+02 -.594E+02 0.227E+02 0.515E+02 0.649E+02 -.244E+02 -.220E+00 -.543E+01 0.167E+01 0.265E-05 -.672E-05 -.152E-04
-.563E+02 0.409E+01 -.640E+02 0.570E+02 -.428E+01 0.696E+02 -.891E+00 0.179E+00 -.550E+01 0.224E-05 -.313E-05 -.107E-04
0.584E+02 -.460E+02 -.591E+02 -.613E+02 0.500E+02 0.617E+02 0.294E+01 -.401E+01 -.263E+01 -.105E-04 -.684E-05 0.167E-04
0.557E+02 0.571E+02 -.443E+02 -.585E+02 -.619E+02 0.447E+02 0.276E+01 0.477E+01 -.468E+00 -.121E-05 0.501E-05 0.136E-04
-.187E+02 0.135E+02 -.687E+02 0.237E+02 -.140E+02 0.713E+02 -.492E+01 0.546E+00 -.263E+01 -.243E-04 -.103E-04 0.987E-05
0.431E+02 0.761E+02 0.189E+02 -.444E+02 -.815E+02 -.197E+02 0.123E+01 0.543E+01 0.887E+00 0.296E-04 0.507E-04 0.165E-04
0.784E+02 -.155E+01 -.358E+02 -.817E+02 0.347E+01 0.398E+02 0.330E+01 -.191E+01 -.403E+01 0.235E-04 0.283E-04 0.170E-04
0.521E+02 -.127E+02 0.669E+02 -.533E+02 0.155E+02 -.716E+02 0.115E+01 -.280E+01 0.464E+01 0.263E-04 0.258E-04 0.210E-04
0.116E+01 -.649E+02 -.305E+02 0.385E+00 0.689E+02 0.346E+02 -.203E+01 -.349E+01 -.391E+01 -.965E-05 -.764E-04 -.269E-04
0.961E+00 -.432E+02 0.641E+02 -.313E+00 0.447E+02 -.689E+02 -.692E+00 -.182E+01 0.498E+01 0.370E-05 -.561E-04 0.382E-04
0.630E+02 -.269E+02 -.689E+01 -.687E+02 0.253E+02 0.833E+01 0.537E+01 0.112E+01 -.158E+01 0.544E-04 -.233E-04 -.120E-04
0.596E+02 -.520E+02 0.328E+02 -.639E+02 0.559E+02 -.326E+02 0.407E+01 -.376E+01 -.233E+00 -.122E-05 -.736E-05 0.107E-04
-.395E+02 -.368E+02 0.502E+02 0.443E+02 0.398E+02 -.511E+02 -.463E+01 -.295E+01 0.848E+00 0.827E-05 -.292E-05 0.110E-04
0.150E+02 0.264E+02 0.803E+02 -.159E+02 -.299E+02 -.848E+02 0.838E+00 0.329E+01 0.430E+01 0.611E-05 -.266E-05 0.117E-04
-.389E+02 0.490E+02 0.648E+02 0.412E+02 -.509E+02 -.691E+02 -.238E+01 0.200E+01 0.434E+01 -.255E-05 0.203E-04 0.604E-06
-.132E+02 0.790E+02 -.366E+02 0.132E+02 -.828E+02 0.402E+02 0.101E-01 0.393E+01 -.354E+01 -.993E-05 0.257E-04 -.737E-05
-.602E+02 0.123E+03 0.527E+02 0.576E+02 -.121E+03 -.529E+02 0.269E+01 -.156E+01 0.239E+00 -.444E-04 0.527E-04 -.297E-04
-.730E+02 -.951E+02 -.223E+03 0.751E+02 0.999E+02 0.228E+03 -.209E+01 -.467E+01 -.487E+01 0.750E-04 0.122E-03 0.884E-04
-.255E+03 -.218E+02 -.106E+02 0.261E+03 0.250E+02 0.121E+02 -.615E+01 -.312E+01 -.154E+01 -.301E-04 -.216E-04 -.781E-04
0.129E+03 0.193E+02 -.223E+03 -.130E+03 -.208E+02 0.229E+03 0.523E+00 0.153E+01 -.621E+01 -.641E-04 -.108E-03 0.297E-03
0.231E+03 0.998E+02 0.689E+02 -.237E+03 -.101E+03 -.704E+02 0.603E+01 0.783E+00 0.144E+01 0.358E-03 0.157E-03 0.136E-03
0.456E+02 -.105E+03 0.534E+02 -.453E+02 0.101E+03 -.541E+02 -.700E+00 0.421E+01 0.364E+00 0.302E-04 -.160E-03 -.882E-05
0.425E+02 -.481E+02 0.173E+03 -.422E+02 0.472E+02 -.171E+03 -.301E+00 0.880E+00 -.215E+01 0.453E-05 -.194E-04 0.629E-04
-.658E+01 0.158E+02 0.924E+02 0.703E+01 -.153E+02 -.941E+02 -.498E+00 -.398E+00 0.175E+01 -.226E-05 -.221E-03 -.107E-03
-.101E+02 -.397E+02 0.787E+02 0.971E+01 0.343E+02 -.777E+02 0.290E+00 0.565E+01 -.104E+01 0.807E-04 -.228E-04 -.144E-03
0.698E+00 0.114E+03 -.178E+03 -.183E+02 -.139E+03 0.182E+03 0.176E+02 0.260E+02 -.466E+01 0.453E-04 0.951E-05 -.633E-05
-.164E+03 0.152E+03 0.143E+03 0.159E+03 -.177E+03 -.163E+03 0.437E+01 0.253E+02 0.192E+02 0.190E-03 0.515E-04 -.588E-04
0.196E+03 -.170E+03 -.109E+02 -.205E+03 0.200E+03 -.339E+01 0.852E+01 -.303E+02 0.144E+02 -.168E-04 -.112E-03 0.129E-03
0.191E+02 0.268E+03 0.346E+02 0.346E+01 -.293E+03 -.264E+02 -.226E+02 0.252E+02 -.811E+01 -.230E-04 0.193E-03 0.417E-04
-----------------------------------------------------------------------------------------------
-.884E+01 -.625E+02 -.425E+01 0.107E-12 -.568E-13 -.121E-12 0.885E+01 0.625E+02 0.425E+01 0.796E-03 -.379E-03 0.401E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.67684 10.55926 7.70641 0.293256 0.753574 2.018567
7.74004 10.67483 7.29247 0.440576 -0.809432 -0.260908
8.53789 11.11179 8.66357 1.204171 -0.865285 -2.522844
9.36077 10.94025 7.01941 -0.138529 0.305172 1.057870
8.80239 7.96070 11.07989 -0.023955 -0.083550 -0.065432
8.52534 9.34041 9.97586 -0.032105 -0.004127 0.031273
7.20228 8.75297 11.04599 0.000487 0.047695 -0.010827
11.43500 7.13163 7.28378 -0.075847 -0.000673 -0.071681
10.68140 8.75741 7.43400 0.060564 0.061951 0.022089
10.79015 7.67097 8.85151 -0.134500 -0.017263 0.036286
3.60160 8.02066 9.77599 -0.014960 0.003352 -0.027001
3.62577 6.28490 9.34670 -0.015549 -0.007676 -0.022984
5.14708 7.12504 9.77775 0.011918 0.010245 -0.061914
2.58751 4.06838 6.11479 0.015587 0.005697 0.009862
2.17492 5.51034 7.09182 -0.018332 0.004082 0.007148
2.60542 5.69101 5.36479 -0.052130 0.005504 -0.044495
6.46989 11.24116 7.54990 -0.483025 0.514117 0.211061
6.18223 10.95648 5.78394 -0.043795 -0.301215 0.215641
5.01025 10.36865 7.09597 -0.280083 -0.482915 -0.139389
4.06818 8.36125 5.17460 -0.257862 0.161906 -0.002446
5.79616 8.19628 4.95953 0.226494 0.131966 -0.033810
4.70962 6.96835 4.27900 -0.030493 -0.163533 -0.197989
7.25069 5.76885 6.21349 -0.038288 0.081487 0.028427
6.76333 5.35815 7.87060 0.037270 0.122601 0.018411
6.76078 6.16909 7.11801 0.123375 0.087910 -0.023572
8.06079 8.45024 10.42735 0.020200 0.065613 0.077410
10.62955 7.70940 7.76149 0.090327 0.078343 -0.024534
4.17798 7.23694 9.26180 -0.029574 -0.009687 0.064037
2.82699 5.12834 6.28770 -0.066035 -0.014355 -0.031772
6.03528 10.57698 6.81081 -0.350495 -0.074176 -0.296550
4.87755 7.63202 5.13047 -0.004182 -0.052259 0.136487
5.00623 6.67739 6.72035 -0.049460 0.055918 0.021103
7.83285 7.55315 7.79104 -0.070939 0.179051 0.029050
7.60528 7.54099 9.42940 0.007166 0.198329 -0.158411
9.38460 7.13929 7.37389 -0.268484 0.222035 -0.102110
4.34472 7.63243 7.90160 -0.057880 -0.001194 0.089435
4.19960 5.22945 6.64127 0.005111 -0.209206 0.024512
-----------------------------------------------------------------------------------
total drift: 0.003280 0.000579 -0.004731
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -193.6217843229 eV
energy without entropy= -193.6333801339 energy(sigma->0) = -193.62564959
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.3 %
volume of typ 4: 0.3 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.989 2.151 0.017 3.157
2 0.157 0.005 0.000 0.162
3 0.142 0.003 0.000 0.145
4 0.157 0.004 0.000 0.161
5 0.166 0.002 0.000 0.169
6 0.166 0.002 0.000 0.168
7 0.167 0.002 0.000 0.169
8 0.167 0.002 0.000 0.169
9 0.166 0.002 0.000 0.168
10 0.167 0.002 0.000 0.169
11 0.167 0.002 0.000 0.169
12 0.167 0.002 0.000 0.169
13 0.166 0.002 0.000 0.168
14 0.167 0.002 0.000 0.169
15 0.167 0.002 0.000 0.169
16 0.167 0.002 0.000 0.169
17 0.169 0.002 0.000 0.171
18 0.161 0.002 0.000 0.163
19 0.164 0.002 0.000 0.167
20 0.163 0.002 0.000 0.165
21 0.162 0.002 0.000 0.165
22 0.163 0.002 0.000 0.166
23 0.158 0.002 0.000 0.161
24 0.157 0.002 0.000 0.159
25 0.673 1.483 0.013 2.169
26 0.667 1.451 0.040 2.158
27 0.667 1.452 0.040 2.160
28 0.666 1.450 0.040 2.156
29 0.666 1.452 0.041 2.159
30 0.683 1.410 0.017 2.111
31 0.673 1.521 0.017 2.211
32 0.676 0.970 0.331 1.977
33 0.698 0.850 0.269 1.817
34 1.242 2.924 0.012 4.178
35 1.244 2.918 0.012 4.173
36 1.241 2.930 0.012 4.184
37 1.241 2.933 0.012 4.187
--------------------------------------------------
tot 15.78 25.95 0.88 42.60
total amount of memory used by VASP MPI-rank0 283364. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4162. kBytes
fftplans : 59758. kBytes
grid : 161733. kBytes
one-center: 113. kBytes
wavefun : 27598. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 202.708
User time (sec): 183.061
System time (sec): 19.646
Elapsed time (sec): 205.455
Maximum memory used (kb): 878024.
Average memory used (kb): N/A
Minor page faults: 297363
Major page faults: 0
Voluntary context switches: 8607