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 2023.11.18 08:48:02
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 1.11 0.77 0.32 0.73
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
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 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 = 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 = 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 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 0.106 0.523 0.500- 30 1.67 6 1.86 3 1.87 4 1.88
2 0.395 0.587 0.531- 31 1.66 7 1.87 8 1.89
3 0.147 0.437 0.469- 11 1.09 12 1.09 10 1.09 1 1.87
4 0.047 0.515 0.443- 13 1.10 15 1.10 14 1.10 1 1.88
5 0.069 0.561 0.654- 16 1.10 18 1.10 17 1.10 30 1.42
6 0.132 0.628 0.480- 20 0.81 19 1.07 1 1.86
7 0.409 0.537 0.634- 23 1.10 21 1.10 22 1.10 2 1.87
8 0.411 0.701 0.530- 25 1.10 24 1.10 26 1.10 2 1.89
9 0.431 0.553 0.376- 27 1.05 29 1.06 28 1.07 31 1.42
10 0.181 0.441 0.501- 3 1.09
11 0.131 0.376 0.483- 3 1.09
12 0.154 0.438 0.402- 3 1.09
13 0.022 0.563 0.463- 4 1.10
14 0.052 0.522 0.376- 4 1.10
15 0.030 0.454 0.455- 4 1.10
16 0.065 0.530 0.714- 5 1.10
17 0.087 0.621 0.664- 5 1.10
18 0.034 0.572 0.627- 5 1.10
19 0.125 0.654 0.421- 6 1.07
20 0.132 0.667 0.512- 6 0.81
21 0.400 0.471 0.635- 7 1.10
22 0.447 0.544 0.648- 7 1.10
23 0.389 0.568 0.685- 7 1.10
24 0.403 0.731 0.470- 8 1.10
25 0.391 0.735 0.578- 8 1.10
26 0.449 0.710 0.542- 8 1.10
27 0.466 0.537 0.355- 9 1.05
28 0.406 0.518 0.339- 9 1.07
29 0.426 0.617 0.362- 9 1.06
30 0.097 0.508 0.602- 5 1.42 1 1.67
31 0.428 0.534 0.462- 9 1.42 2 1.66
LATTYP: Found a simple tetragonal cell.
ALAT = 16.0000000000
C/A-ratio = 1.7500000000
Lattice vectors:
A1 = ( 0.0000000000, 16.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 16.0000000000)
A3 = ( 28.0000000000, 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 : 7168.0000
direct lattice vectors reciprocal lattice vectors
28.000000000 0.000000000 0.000000000 0.035714286 0.000000000 0.000000000
0.000000000 16.000000000 0.000000000 0.000000000 0.062500000 0.000000000
0.000000000 0.000000000 16.000000000 0.000000000 0.000000000 0.062500000
length of vectors
28.000000000 16.000000000 16.000000000 0.035714286 0.062500000 0.062500000
position of ions in fractional coordinates (direct lattice)
0.105735310 0.523392360 0.499861450
0.395026530 0.586609090 0.531047270
0.146736930 0.436731080 0.468551130
0.047072080 0.514910960 0.443476350
0.069266530 0.560577960 0.653598050
0.132280420 0.628097190 0.480304610
0.408768430 0.537495040 0.634269340
0.410894690 0.701183460 0.529696480
0.431283590 0.552899690 0.375608630
0.180976610 0.441144520 0.501106190
0.130626180 0.376476010 0.483475410
0.154247790 0.438331330 0.401520350
0.021758190 0.563477010 0.463111540
0.052280390 0.521715630 0.375646520
0.030238630 0.453954260 0.454837840
0.064627230 0.529685840 0.714262010
0.086810740 0.621466040 0.664185470
0.033621520 0.572166930 0.626746890
0.124590080 0.654490820 0.420650670
0.132495070 0.666853650 0.512390630
0.399522210 0.470863830 0.634852280
0.447008710 0.543782260 0.647857610
0.388716070 0.567975890 0.684587960
0.402764740 0.730807180 0.469563760
0.390790870 0.734713030 0.577958780
0.449145610 0.709865930 0.542266290
0.465843810 0.536894330 0.355437820
0.406480840 0.517887110 0.339062970
0.425644320 0.616813230 0.361731300
0.097292010 0.507737740 0.602116040
0.427549560 0.534396250 0.462155480
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
----------------------------------------------------------------------------------------
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)
0.035714286 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 1.000000000
Length of vectors
0.035714286 0.062500000 0.062500000
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= 50
number of dos NEDOS = 301 number of ions NIONS = 31
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 896000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 140 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 280 NGYF= 160 NGZF= 160
support grid NGXF= 280 NGYF= 160 NGZF= 160
ions per type = 2 7 20 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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. 45.66 26.09 26.09*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
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= -0.179E-25a.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 = 28.09 12.01 1.00 16.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 68.0000 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 = 0.50E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 231.23 1560.39
Fermi-wavevector in a.u.,A,eV,Ry = 0.346560 0.654903 1.634112 0.120104
Thomas-Fermi vector in A = 1.255287
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 16
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 : 7168.00
direct lattice vectors reciprocal lattice vectors
28.000000000 0.000000000 0.000000000 0.035714286 0.000000000 0.000000000
0.000000000 16.000000000 0.000000000 0.000000000 0.062500000 0.000000000
0.000000000 0.000000000 16.000000000 0.000000000 0.000000000 0.062500000
length of vectors
28.000000000 16.000000000 16.000000000 0.035714286 0.062500000 0.062500000
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)
0.10573531 0.52339236 0.49986145
0.39502653 0.58660909 0.53104727
0.14673693 0.43673108 0.46855113
0.04707208 0.51491096 0.44347635
0.06926653 0.56057796 0.65359805
0.13228042 0.62809719 0.48030461
0.40876843 0.53749504 0.63426934
0.41089469 0.70118346 0.52969648
0.43128359 0.55289969 0.37560863
0.18097661 0.44114452 0.50110619
0.13062618 0.37647601 0.48347541
0.15424779 0.43833133 0.40152035
0.02175819 0.56347701 0.46311154
0.05228039 0.52171563 0.37564652
0.03023863 0.45395426 0.45483784
0.06462723 0.52968584 0.71426201
0.08681074 0.62146604 0.66418547
0.03362152 0.57216693 0.62674689
0.12459008 0.65449082 0.42065067
0.13249507 0.66685365 0.51239063
0.39952221 0.47086383 0.63485228
0.44700871 0.54378226 0.64785761
0.38871607 0.56797589 0.68458796
0.40276474 0.73080718 0.46956376
0.39079087 0.73471303 0.57795878
0.44914561 0.70986593 0.54226629
0.46584381 0.53689433 0.35543782
0.40648084 0.51788711 0.33906297
0.42564432 0.61681323 0.36173130
0.09729201 0.50773774 0.60211604
0.42754956 0.53439625 0.46215548
position of ions in cartesian coordinates (Angst):
2.96058868 8.37427776 7.99778320
11.06074284 9.38574544 8.49675632
4.10863404 6.98769728 7.49681808
1.31801824 8.23857536 7.09562160
1.93946284 8.96924736 10.45756880
3.70385176 10.04955504 7.68487376
11.44551604 8.59992064 10.14830944
11.50505132 11.21893536 8.47514368
12.07594052 8.84639504 6.00973808
5.06734508 7.05831232 8.01769904
3.65753304 6.02361616 7.73560656
4.31893812 7.01330128 6.42432560
0.60922932 9.01563216 7.40978464
1.46385092 8.34745008 6.01034432
0.84668164 7.26326816 7.27740544
1.80956244 8.47497344 11.42819216
2.43070072 9.94345664 10.62696752
0.94140256 9.15467088 10.02795024
3.48852224 10.47185312 6.73041072
3.70986196 10.66965840 8.19825008
11.18662188 7.53382128 10.15763648
12.51624388 8.70051616 10.36572176
10.88404996 9.08761424 10.95340736
11.27741272 11.69291488 7.51302016
10.94214436 11.75540848 9.24734048
12.57607708 11.35785488 8.67626064
13.04362668 8.59030928 5.68700512
11.38146352 8.28619376 5.42500752
11.91804096 9.86901168 5.78770080
2.72417628 8.12380384 9.63385664
11.97138768 8.55034000 7.39448768
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 130171
maximum and minimum number of plane-waves per node : 130171 130171
maximum number of plane-waves: 130171
maximum index in each direction:
IXMAX= 45 IYMAX= 26 IZMAX= 26
IXMIN= -45 IYMIN= -26 IZMIN= -26
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 192 to avoid them
WARNING: aliasing errors must be expected set NGY to 108 to avoid them
WARNING: aliasing errors must be expected set NGZ to 108 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 506620. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2504. kBytes
fftplans : 125301. kBytes
grid : 296576. kBytes
one-center: 95. kBytes
wavefun : 52144. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 91 NGY = 53 NGZ = 53
(NGX =280 NGY =160 NGZ =160)
gives a total of 255619 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 68.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 2033 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.092
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 4x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.4672645E+03 (-0.1469388E+04)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5255.61056549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.05492568
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.02447136
eigenvalues EBANDS = -479.31620074
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 467.26453950 eV
energy without entropy = 467.24006814 energy(sigma->0) = 467.25638238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 166
total energy-change (2. order) :-0.3888268E+03 (-0.3719714E+03)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5255.61056549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.05492568
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.00360565
eigenvalues EBANDS = -868.12208877
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 78.43778576 eV
energy without entropy = 78.43418012 energy(sigma->0) = 78.43658388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2201882E+03 (-0.2156903E+03)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5255.61056549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.05492568
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01327982
eigenvalues EBANDS = -1088.31999580
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.75044709 eV
energy without entropy = -141.76372692 energy(sigma->0) = -141.75487370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3997489E+02 (-0.3979619E+02)
number of electron 68.0000000 magnetization
augmentation part 68.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5255.61056549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.05492568
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1128.29320283
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.72533813 eV
energy without entropy = -181.73693394 energy(sigma->0) = -181.72920340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1252538E+01 (-0.1251143E+01)
number of electron 67.9999962 magnetization
augmentation part 2.5739440 magnetization
Broyden mixing:
rms(total) = 0.26069E+01 rms(broyden)= 0.26054E+01
rms(prec ) = 0.27611E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5255.61056549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.05492568
PAW double counting = 1671.68142639 -1644.25560042
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1129.54574122
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.97787653 eV
energy without entropy = -182.98947234 energy(sigma->0) = -182.98174180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.2123557E+02 (-0.8900578E+01)
number of electron 67.9999965 magnetization
augmentation part 2.0374897 magnetization
Broyden mixing:
rms(total) = 0.14817E+01 rms(broyden)= 0.14800E+01
rms(prec ) = 0.15702E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9596
0.9596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5413.61687215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 183.12325039
PAW double counting = 3009.68941020 -2983.84836302
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -957.78740930
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.74230536 eV
energy without entropy = -161.75390117 energy(sigma->0) = -161.74617063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.1346928E+01 (-0.5851322E+01)
number of electron 67.9999969 magnetization
augmentation part 2.0607460 magnetization
Broyden mixing:
rms(total) = 0.95108E+00 rms(broyden)= 0.94948E+00
rms(prec ) = 0.10311E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0177
1.4504 0.5851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5464.55129549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 186.15654634
PAW double counting = 4036.39519553 -4010.88698632
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -908.20651630
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.39537771 eV
energy without entropy = -160.40697352 energy(sigma->0) = -160.39924298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.3262454E+01 (-0.3363768E+00)
number of electron 67.9999968 magnetization
augmentation part 2.0071540 magnetization
Broyden mixing:
rms(total) = 0.42672E+00 rms(broyden)= 0.42645E+00
rms(prec ) = 0.44892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3096
2.0771 1.2904 0.5612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5509.15307522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 188.93124254
PAW double counting = 4935.91843117 -4910.50696015
entropy T*S EENTRO = -0.09204193
eigenvalues EBANDS = -862.91660298
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.13292384 eV
energy without entropy = -157.04088191 energy(sigma->0) = -157.10224320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.8760219E+00 (-0.1097577E+01)
number of electron 67.9999965 magnetization
augmentation part 1.9707659 magnetization
Broyden mixing:
rms(total) = 0.67632E+00 rms(broyden)= 0.67505E+00
rms(prec ) = 0.78686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
2.0697 1.3533 0.5893 0.5893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5543.88348393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.00629967
PAW double counting = 5677.75034509 -5652.28130184
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -831.29848326
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.00894574 eV
energy without entropy = -158.02054156 energy(sigma->0) = -158.01281102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.1192984E+01 (-0.7895594E+00)
number of electron 67.9999968 magnetization
augmentation part 2.0368100 magnetization
Broyden mixing:
rms(total) = 0.41226E+00 rms(broyden)= 0.40920E+00
rms(prec ) = 0.49463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0821
2.1060 1.4131 0.9412 0.4751 0.4751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5547.46188273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.14135470
PAW double counting = 5681.44512550 -5656.00238272
entropy T*S EENTRO = 0.03034935
eigenvalues EBANDS = -826.65460874
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.81596193 eV
energy without entropy = -156.84631128 energy(sigma->0) = -156.82607838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.8310617E-01 (-0.3776208E+00)
number of electron 67.9999966 magnetization
augmentation part 1.9726265 magnetization
Broyden mixing:
rms(total) = 0.41870E+00 rms(broyden)= 0.41683E+00
rms(prec ) = 0.49221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0705
2.1694 1.4986 0.9420 0.9420 0.5866 0.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5554.85592709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.39081241
PAW double counting = 5705.24350737 -5679.78513640
entropy T*S EENTRO = -0.05526167
eigenvalues EBANDS = -819.35693310
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.73285576 eV
energy without entropy = -156.67759409 energy(sigma->0) = -156.71443521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.2846227E-01 (-0.3421127E+00)
number of electron 67.9999968 magnetization
augmentation part 2.0226023 magnetization
Broyden mixing:
rms(total) = 0.34355E+00 rms(broyden)= 0.34155E+00
rms(prec ) = 0.41065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0897
1.9489 1.9489 0.9624 0.9624 0.9105 0.6311 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5560.32134603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.55184665
PAW double counting = 5719.55342741 -5694.08165632
entropy T*S EENTRO = -0.01698306
eigenvalues EBANDS = -814.07576486
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.70439349 eV
energy without entropy = -156.68741043 energy(sigma->0) = -156.69873247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) : 0.4801951E-01 (-0.1879983E+00)
number of electron 67.9999966 magnetization
augmentation part 1.9798902 magnetization
Broyden mixing:
rms(total) = 0.28914E+00 rms(broyden)= 0.28749E+00
rms(prec ) = 0.34061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2076
2.4506 2.4506 1.2196 1.0437 1.0437 0.5993 0.5993 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5565.54459586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.65648215
PAW double counting = 5708.80279406 -5683.31038635
entropy T*S EENTRO = -0.08893231
eigenvalues EBANDS = -808.85781839
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.65637398 eV
energy without entropy = -156.56744167 energy(sigma->0) = -156.62672988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.4761442E-01 (-0.2574547E-01)
number of electron 67.9999967 magnetization
augmentation part 1.9981322 magnetization
Broyden mixing:
rms(total) = 0.24828E-01 rms(broyden)= 0.22836E-01
rms(prec ) = 0.29762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
2.6906 2.6906 1.2511 1.1212 1.1212 0.9614 0.6251 0.6251 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5573.70584034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.82018036
PAW double counting = 5691.96648473 -5666.45821458
entropy T*S EENTRO = -0.11044477
eigenvalues EBANDS = -800.80700767
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.60875956 eV
energy without entropy = -156.49831479 energy(sigma->0) = -156.57194464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.8434104E-02 (-0.1343588E-02)
number of electron 67.9999967 magnetization
augmentation part 1.9992827 magnetization
Broyden mixing:
rms(total) = 0.35432E-01 rms(broyden)= 0.35113E-01
rms(prec ) = 0.42828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
3.4591 2.5579 1.3413 1.3413 1.1544 0.8984 0.8984 0.6173 0.6173 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5579.20324741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.91805082
PAW double counting = 5681.46072924 -5655.95056564
entropy T*S EENTRO = -0.10692218
eigenvalues EBANDS = -795.42132121
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.61719366 eV
energy without entropy = -156.51027148 energy(sigma->0) = -156.58155294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.6227047E-02 (-0.1348939E-02)
number of electron 67.9999967 magnetization
augmentation part 1.9937273 magnetization
Broyden mixing:
rms(total) = 0.39527E-01 rms(broyden)= 0.39365E-01
rms(prec ) = 0.47629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4079
4.2700 2.4527 2.0057 1.2930 1.0486 1.0486 1.0271 0.8411 0.6226 0.6226
0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5582.93918665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.95219910
PAW double counting = 5667.11417079 -5641.60085784
entropy T*S EENTRO = -0.11155664
eigenvalues EBANDS = -791.72427219
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.62342071 eV
energy without entropy = -156.51186407 energy(sigma->0) = -156.58623516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 118
total energy-change (2. order) :-0.6235952E-02 (-0.3960856E-03)
number of electron 67.9999967 magnetization
augmentation part 1.9965722 magnetization
Broyden mixing:
rms(total) = 0.97954E-02 rms(broyden)= 0.97371E-02
rms(prec ) = 0.12458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
5.1671 2.6042 2.3453 1.2309 1.2309 0.9658 0.9658 1.0227 1.0227 0.6222
0.6222 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5585.11185772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.96980286
PAW double counting = 5666.39795710 -5640.88355208
entropy T*S EENTRO = -0.11032194
eigenvalues EBANDS = -789.57776760
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.62965666 eV
energy without entropy = -156.51933472 energy(sigma->0) = -156.59288268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.8616211E-02 (-0.1197259E-03)
number of electron 67.9999967 magnetization
augmentation part 1.9973668 magnetization
Broyden mixing:
rms(total) = 0.51701E-02 rms(broyden)= 0.50701E-02
rms(prec ) = 0.62737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5875
5.7350 2.9503 2.1824 1.9934 1.1726 1.1726 1.0401 1.0401 0.9259 0.9259
0.6221 0.6221 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5586.58295564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.97315262
PAW double counting = 5667.15911781 -5641.64537073
entropy T*S EENTRO = -0.10946729
eigenvalues EBANDS = -788.11883236
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.63827287 eV
energy without entropy = -156.52880558 energy(sigma->0) = -156.60178377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.6456088E-02 (-0.9659214E-04)
number of electron 67.9999967 magnetization
augmentation part 1.9960528 magnetization
Broyden mixing:
rms(total) = 0.80601E-02 rms(broyden)= 0.80444E-02
rms(prec ) = 0.97802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6590
6.4711 3.4233 2.2180 2.2180 1.2253 1.2253 1.0210 1.0210 1.0032 1.0032
0.8980 0.6221 0.6221 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5587.22356677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.96608806
PAW double counting = 5669.04999245 -5643.53565876
entropy T*S EENTRO = -0.11017373
eigenvalues EBANDS = -787.47749292
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.64472896 eV
energy without entropy = -156.53455523 energy(sigma->0) = -156.60800438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3000144E-02 (-0.4154256E-04)
number of electron 67.9999967 magnetization
augmentation part 1.9967718 magnetization
Broyden mixing:
rms(total) = 0.26185E-02 rms(broyden)= 0.25674E-02
rms(prec ) = 0.31006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7216
7.1430 3.7408 2.2980 2.2980 1.4779 1.1997 1.1997 1.0696 1.0696 0.9783
0.9251 0.9251 0.6222 0.6222 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5587.46695710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.96092293
PAW double counting = 5670.18328774 -5644.66832498
entropy T*S EENTRO = -0.10950704
eigenvalues EBANDS = -787.23323336
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.64772911 eV
energy without entropy = -156.53822206 energy(sigma->0) = -156.61122676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 124
total energy-change (2. order) :-0.1773303E-02 (-0.1610934E-04)
number of electron 67.9999967 magnetization
augmentation part 1.9967210 magnetization
Broyden mixing:
rms(total) = 0.74591E-03 rms(broyden)= 0.74411E-03
rms(prec ) = 0.96118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8276
7.8909 4.5846 2.4490 2.4490 1.8718 1.3063 1.3063 1.0524 1.0524 0.9839
0.9839 0.9060 0.9060 0.6222 0.6222 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5587.59699173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.95818539
PAW double counting = 5669.75282556 -5644.23759981
entropy T*S EENTRO = -0.10965496
eigenvalues EBANDS = -787.10234957
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.64950241 eV
energy without entropy = -156.53984745 energy(sigma->0) = -156.61295076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.9897893E-03 (-0.8791547E-05)
number of electron 67.9999967 magnetization
augmentation part 1.9967563 magnetization
Broyden mixing:
rms(total) = 0.70565E-03 rms(broyden)= 0.70451E-03
rms(prec ) = 0.86520E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8713
8.3494 4.9540 2.6756 2.5715 2.0238 0.2545 0.6222 0.6222 1.0874 1.0874
1.3048 1.3048 1.0283 1.0283 0.9428 0.9428 1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5587.62218154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.95577370
PAW double counting = 5669.48920436 -5643.97405643
entropy T*S EENTRO = -0.10958594
eigenvalues EBANDS = -787.07572906
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.65049220 eV
energy without entropy = -156.54090625 energy(sigma->0) = -156.61396355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3674329E-03 (-0.3130656E-05)
number of electron 67.9999967 magnetization
augmentation part 1.9965813 magnetization
Broyden mixing:
rms(total) = 0.10828E-02 rms(broyden)= 0.10790E-02
rms(prec ) = 0.12849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8986
8.6305 5.2854 2.7551 2.7551 1.8710 1.8710 0.2545 1.2574 1.2574 1.0885
1.0885 0.6222 0.6222 1.0092 1.0092 0.9947 0.9011 0.9011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5587.62147988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.95491348
PAW double counting = 5669.06894737 -5643.55381644
entropy T*S EENTRO = -0.10968849
eigenvalues EBANDS = -787.07581839
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.65085963 eV
energy without entropy = -156.54117114 energy(sigma->0) = -156.61429680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1481758E-03 (-0.9569767E-06)
number of electron 67.9999967 magnetization
augmentation part 1.9965692 magnetization
Broyden mixing:
rms(total) = 0.10929E-02 rms(broyden)= 0.10927E-02
rms(prec ) = 0.13032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9209
8.6672 5.7405 3.1729 2.5334 1.8962 1.8962 0.2545 1.4188 1.4188 1.0988
1.0988 0.6222 0.6222 1.0501 1.0501 1.1511 0.9331 0.9331 0.9389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5587.61633235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.95415079
PAW double counting = 5668.97742714 -5643.46223472
entropy T*S EENTRO = -0.10968903
eigenvalues EBANDS = -787.08041236
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.65100781 eV
energy without entropy = -156.54131878 energy(sigma->0) = -156.61444480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.7846470E-04 (-0.6857092E-06)
number of electron 67.9999967 magnetization
augmentation part 1.9966491 magnetization
Broyden mixing:
rms(total) = 0.10178E-03 rms(broyden)= 0.83903E-04
rms(prec ) = 0.11146E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9413
8.8294 5.8914 3.4506 2.5563 2.2036 1.8585 1.8585 0.2545 1.1009 1.1009
1.2935 1.2935 0.6222 0.6222 1.0398 1.0398 0.9975 0.9975 0.9076 0.9076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5587.62092664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.95412113
PAW double counting = 5669.00859123 -5643.49341193
entropy T*S EENTRO = -0.10962175
eigenvalues EBANDS = -787.07592104
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.65108627 eV
energy without entropy = -156.54146453 energy(sigma->0) = -156.61454569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3190087E-04 (-0.1771314E-06)
number of electron 67.9999967 magnetization
augmentation part 1.9966712 magnetization
Broyden mixing:
rms(total) = 0.25373E-03 rms(broyden)= 0.25203E-03
rms(prec ) = 0.29962E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9676
8.8847 6.1770 3.9079 2.4760 2.4760 1.8602 1.8602 1.6882 0.2545 1.0964
1.0964 0.6222 0.6222 1.0396 1.0396 1.2078 1.2078 0.9230 0.9230 0.9782
0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5587.62686756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.95412956
PAW double counting = 5668.98596738 -5643.47082714
entropy T*S EENTRO = -0.10960275
eigenvalues EBANDS = -787.07000038
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.65111817 eV
energy without entropy = -156.54151542 energy(sigma->0) = -156.61458392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1950314E-04 (-0.1537913E-06)
number of electron 67.9999967 magnetization
augmentation part 1.9966283 magnetization
Broyden mixing:
rms(total) = 0.30377E-03 rms(broyden)= 0.30252E-03
rms(prec ) = 0.36427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9949
9.0302 6.3450 4.2825 2.8489 2.4502 1.9620 1.9620 1.7448 0.2545 1.3315
1.3315 1.1040 1.1040 0.6222 0.6222 1.0606 1.0606 1.0249 1.0249 0.9075
0.9075 0.9060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5587.63224538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.95421357
PAW double counting = 5668.97814617 -5643.46301563
entropy T*S EENTRO = -0.10963857
eigenvalues EBANDS = -787.06468055
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.65113768 eV
energy without entropy = -156.54149911 energy(sigma->0) = -156.61459149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.9205743E-05 (-0.4223614E-07)
number of electron 67.9999967 magnetization
augmentation part 1.9966283 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.42505968
Ewald energy TEWEN = 3648.13991811
-Hartree energ DENC = -5587.63327818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.95415223
PAW double counting = 5668.99364439 -5643.47850367
entropy T*S EENTRO = -0.10962494
eigenvalues EBANDS = -787.06361944
atomic energy EATOM = 2350.12110493
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.65114688 eV
energy without entropy = -156.54152195 energy(sigma->0) = -156.61460524
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -92.4380 2 -93.7458 3 -57.3070 4 -57.5013 5 -58.9876
6 -57.3323 7 -58.4042 8 -58.4876 9 -59.7443 10 -41.1262
11 -41.1879 12 -41.2271 13 -41.3034 14 -41.3227 15 -41.2926
16 -41.3263 17 -41.2576 18 -41.3409 19 -41.2522 20 -46.7119
21 -42.0467 22 -42.1773 23 -42.1364 24 -42.1815 25 -42.1996
26 -42.2382 27 -42.5877 28 -42.4119 29 -42.6191 30 -79.4910
31 -80.8989
E-fermi : -3.7901 XC(G=0): -0.5983 alpha+bet : -0.2627
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5329 2.00000
2 -24.2750 2.00000
3 -17.8966 2.00000
4 -17.2784 2.00000
5 -17.0846 2.00000
6 -17.0479 2.00000
7 -16.3300 2.00000
8 -16.2134 2.00000
9 -15.9377 2.00000
10 -12.9777 2.00000
11 -11.8361 2.00000
12 -11.2921 2.00000
13 -11.2427 2.00000
14 -10.5519 2.00000
15 -10.2606 2.00000
16 -10.2576 2.00000
17 -10.1946 2.00000
18 -10.1511 2.00000
19 -9.8703 2.00000
20 -9.8139 2.00000
21 -9.6567 2.00000
22 -9.3897 2.00000
23 -9.0185 2.00000
24 -9.0053 2.00000
25 -8.8682 2.00000
26 -8.7409 2.00000
27 -8.1104 2.00000
28 -7.6780 2.00000
29 -7.2658 2.00000
30 -7.0852 2.00000
31 -7.0060 2.00000
32 -6.2036 2.00000
33 -5.6649 2.00000
34 -3.8096 1.16468
35 -3.7705 0.83532
36 -0.6325 -0.00000
37 -0.2747 -0.00000
38 -0.2660 -0.00000
39 -0.1001 -0.00000
40 0.0342 -0.00000
41 0.0965 -0.00000
42 0.2479 -0.00000
43 0.3171 -0.00000
44 0.4218 -0.00000
45 0.4359 -0.00000
46 0.4606 -0.00000
47 0.4972 -0.00000
48 0.5625 -0.00000
49 0.5988 -0.00000
50 0.6438 -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
19.494 27.204 -0.004 0.006 -0.003 -0.008 0.011 -0.006
27.204 37.968 -0.006 0.008 -0.004 -0.011 0.015 -0.008
-0.004 -0.006 4.336 -0.001 -0.000 8.088 -0.001 -0.000
0.006 0.008 -0.001 4.341 -0.001 -0.001 8.097 -0.001
-0.003 -0.004 -0.000 -0.001 4.336 -0.000 -0.001 8.088
-0.008 -0.011 8.088 -0.001 -0.000 15.097 -0.002 -0.001
0.011 0.015 -0.001 8.097 -0.001 -0.002 15.114 -0.002
-0.006 -0.008 -0.000 -0.001 8.088 -0.001 -0.002 15.096
total augmentation occupancy for first ion, spin component: 1
9.034 -4.231 -0.156 1.175 -0.157 0.075 -0.516 0.068
-4.231 2.117 0.122 -0.874 0.111 -0.057 0.354 -0.047
-0.156 0.122 4.294 -0.184 -0.001 -1.151 0.099 -0.013
1.175 -0.874 -0.184 4.869 -0.088 0.100 -1.545 0.056
-0.157 0.111 -0.001 -0.088 4.134 -0.013 0.056 -1.103
0.075 -0.057 -1.151 0.100 -0.013 0.321 -0.043 0.006
-0.516 0.354 0.099 -1.545 0.056 -0.043 0.510 -0.026
0.068 -0.047 -0.013 0.056 -1.103 0.006 -0.026 0.306
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 2.42506 2.42506 2.42506
Ewald 515.57755 1124.22112 2008.33979 -103.75292 185.22240 -378.15877
Hartree 1341.23528 1814.50449 2431.89165 -38.67987 124.07447 -250.75590
E(xc) -254.12588 -253.75479 -252.93303 -0.16434 0.07266 -0.32631
Local -2522.40104 -3595.11548 -5057.60257 134.09127 -295.22594 612.76896
n-local -65.61272 -63.06144 -60.17563 -1.54334 -0.13249 -2.37331
augment 3.13654 2.77945 0.88996 0.71714 -0.46234 0.93447
Kinetic 979.14330 978.58917 935.79136 8.74008 -4.17273 17.99241
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.6219202 10.5875689 8.6265854 -0.5919933 9.3760368 0.0815397
in kB -0.1390104 2.3665127 1.9281975 -0.1323212 2.0957134 0.0182256
external PRESSURE = 1.3852333 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 7168.00
direct lattice vectors reciprocal lattice vectors
28.000000000 0.000000000 0.000000000 0.035714286 0.000000000 0.000000000
0.000000000 16.000000000 0.000000000 0.000000000 0.062500000 0.000000000
0.000000000 0.000000000 16.000000000 0.000000000 0.000000000 0.062500000
length of vectors
28.000000000 16.000000000 16.000000000 0.035714286 0.062500000 0.062500000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.450E+01 -.223E+01 0.772E+02 0.502E+01 0.329E+01 -.787E+02 0.148E+00 -.494E+00 0.170E+01 0.584E-03 0.168E-02 -.336E-03
0.981E+02 -.235E+02 -.451E+02 -.961E+02 0.247E+02 0.468E+02 -.183E+01 -.102E+01 -.154E+01 0.426E-03 0.459E-04 0.192E-03
-.568E+02 0.886E+02 0.487E+02 0.550E+02 -.862E+02 -.476E+02 0.168E+01 -.236E+01 -.118E+01 -.421E-03 0.105E-02 0.984E-04
0.114E+03 0.126E+02 0.803E+02 -.111E+03 -.124E+02 -.786E+02 -.295E+01 -.197E+00 -.187E+01 0.944E-03 0.623E-03 0.326E-03
0.111E+03 -.832E+02 -.155E+03 -.115E+03 0.867E+02 0.159E+03 0.318E+01 -.344E+01 -.376E+01 0.400E-03 0.240E-03 -.744E-03
-.632E+02 -.807E+02 0.547E+02 0.645E+02 0.627E+02 -.636E+02 -.263E+01 -.527E-01 -.546E+01 0.288E-03 -.259E-03 -.670E-05
-.168E+02 0.381E+02 -.965E+02 0.163E+02 -.376E+02 0.947E+02 0.278E+00 -.637E+00 0.188E+01 0.259E-03 -.585E-03 0.131E-02
-.167E+02 -.103E+03 -.161E+02 0.162E+02 0.101E+03 0.161E+02 0.392E+00 0.230E+01 -.820E-01 0.318E-03 0.143E-02 0.411E-04
-.463E+02 0.439E+00 0.175E+03 0.467E+02 0.324E+00 -.181E+03 -.775E+00 -.105E+01 0.681E+01 0.353E-03 -.976E-04 -.117E-02
-.615E+02 0.139E+02 -.198E+02 0.664E+02 -.135E+02 0.225E+02 -.482E+01 -.345E+00 -.261E+01 -.191E-03 0.207E-03 -.221E-04
0.145E+02 0.719E+02 -.393E+01 -.168E+02 -.771E+02 0.520E+01 0.225E+01 0.487E+01 -.123E+01 -.542E-04 0.139E-03 0.234E-05
-.201E+02 0.148E+02 0.667E+02 0.212E+02 -.147E+02 -.723E+02 -.110E+01 -.103E+00 0.534E+01 -.106E-03 0.199E-03 0.860E-04
0.627E+02 -.405E+02 0.305E+00 -.662E+02 0.444E+02 0.124E+01 0.351E+01 -.383E+01 -.152E+01 0.277E-03 0.614E-04 0.250E-04
0.143E+02 -.376E+01 0.719E+02 -.136E+02 0.430E+01 -.772E+02 -.669E+00 -.529E+00 0.529E+01 0.160E-03 0.111E-03 0.158E-03
0.493E+02 0.566E+02 0.537E+01 -.516E+02 -.615E+02 -.447E+01 0.234E+01 0.478E+01 -.886E+00 0.149E-03 0.123E-03 0.180E-04
0.220E+02 0.208E+02 -.753E+02 -.227E+02 -.234E+02 0.805E+02 0.662E+00 0.256E+01 -.501E+01 0.472E-04 0.327E-04 -.936E-04
-.122E+02 -.663E+02 -.347E+02 0.147E+02 0.712E+02 0.356E+02 -.246E+01 -.487E+01 -.870E+00 0.728E-04 0.174E-04 -.223E-03
0.763E+02 -.210E+02 -.176E+01 -.815E+02 0.220E+02 -.374E+00 0.502E+01 -.933E+00 0.211E+01 0.141E-03 0.468E-04 -.135E-03
0.561E+01 -.423E+02 0.603E+02 -.672E+01 0.447E+02 -.670E+02 0.122E+01 -.241E+01 0.518E+01 0.160E-03 -.374E-03 0.785E-03
-.910E+01 -.729E+02 -.336E+02 0.984E+01 0.100E+03 0.570E+02 0.364E-01 -.955E+01 -.763E+01 -.101E-04 -.742E-03 -.585E-03
0.908E+01 0.641E+02 -.189E+02 -.104E+02 -.694E+02 0.189E+02 0.129E+01 0.534E+01 -.738E-01 -.177E-04 -.271E-03 0.207E-03
-.639E+02 0.275E+01 -.326E+02 0.694E+02 -.228E+01 0.337E+02 -.529E+01 -.456E+00 -.111E+01 0.182E-03 -.618E-04 0.202E-03
0.246E+02 -.186E+02 -.589E+02 -.275E+02 0.211E+02 0.630E+02 0.280E+01 -.238E+01 -.407E+01 -.770E-04 -.304E-05 0.343E-03
0.862E+01 -.470E+02 0.470E+02 -.980E+01 0.495E+02 -.518E+02 0.114E+01 -.242E+01 0.478E+01 -.464E-05 0.310E-03 -.173E-03
0.249E+02 -.466E+02 -.423E+02 -.278E+02 0.493E+02 0.462E+02 0.280E+01 -.274E+01 -.384E+01 -.756E-04 0.319E-03 0.156E-03
-.642E+02 -.297E+02 -.145E+02 0.697E+02 0.303E+02 0.156E+02 -.525E+01 -.743E+00 -.980E+00 0.200E-03 0.203E-03 0.355E-04
-.701E+02 0.174E+02 0.417E+02 0.777E+02 -.194E+02 -.441E+02 -.590E+01 0.156E+01 0.202E+01 0.107E-03 -.388E-04 -.180E-03
0.336E+02 0.359E+02 0.572E+02 -.384E+02 -.399E+02 -.611E+02 0.397E+01 0.320E+01 0.344E+01 -.117E-04 -.798E-04 -.242E-03
-.665E+00 -.605E+02 0.424E+02 -.478E+00 0.681E+02 -.440E+02 0.905E+00 -.602E+01 0.145E+01 0.589E-04 0.782E-04 -.254E-03
-.376E+02 0.134E+03 -.120E+03 0.556E+02 -.163E+03 0.128E+03 -.179E+02 0.287E+02 -.789E+01 0.426E-03 0.107E-02 -.143E-02
-.926E+02 0.139E+03 -.304E+02 0.107E+03 -.164E+03 0.478E+02 -.147E+02 0.250E+02 -.174E+02 0.150E-02 -.975E-03 -.109E-02
-----------------------------------------------------------------------------------------------
0.327E+02 -.318E+02 0.290E+02 0.142E-13 -.171E-12 -.156E-12 -.327E+02 0.318E+02 -.290E+02 0.608E-02 0.449E-02 -.270E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.96059 8.37428 7.99778 0.670392 0.566043 0.196965
11.06074 9.38575 8.49676 0.124862 0.159265 0.145030
4.10863 6.98770 7.49682 -0.056817 0.071531 -0.034984
1.31802 8.23858 7.09562 -0.124704 -0.008378 -0.180757
1.93946 8.96925 10.45757 0.070910 0.025129 -0.045153
3.70385 10.04956 7.68487 -1.345013 -18.083196 -14.345045
11.44552 8.59992 10.14831 -0.208925 -0.153967 0.084097
11.50505 11.21894 8.47514 -0.179511 0.077571 -0.115223
12.07594 8.84640 6.00974 -0.374729 -0.291221 0.854562
5.06735 7.05831 8.01770 0.134257 0.058276 0.150744
3.65753 6.02362 7.73561 -0.112587 -0.326365 0.049777
4.31894 7.01330 6.42433 0.005426 0.012117 -0.250790
0.60923 9.01563 7.40978 -0.024464 0.079476 0.026002
1.46385 8.34745 6.01034 -0.000385 0.009808 -0.027994
0.84668 7.26327 7.27741 -0.000512 -0.124640 0.021824
1.80956 8.47497 11.42819 -0.026170 -0.038560 0.118210
2.43070 9.94346 10.62697 0.013302 0.034381 -0.002811
0.94140 9.15467 10.02795 -0.107058 0.027722 -0.022926
3.48852 10.47185 6.73041 0.111585 0.046888 -1.460660
3.70986 10.66966 8.19825 0.783885 17.765074 15.764670
11.18662 7.53382 10.15764 0.013545 -0.054059 -0.018935
12.51624 8.70052 10.36572 0.212792 0.015063 0.001215
10.88405 9.08761 10.95341 -0.073743 0.079553 0.062390
11.27741 11.69291 7.51302 -0.034884 0.039075 -0.078129
10.94214 11.75541 9.24734 -0.100909 0.039834 0.092306
12.57608 11.35785 8.67626 0.192867 -0.073078 0.042739
13.04363 8.59031 5.68701 1.649104 -0.459733 -0.442592
11.38146 8.28619 5.42501 -0.897285 -0.778318 -0.457852
11.91804 9.86901 5.78770 -0.238634 1.590026 -0.162285
2.72418 8.12380 9.63386 0.009087 -0.098902 0.046190
11.97139 8.55034 7.39449 -0.085686 -0.206417 -0.010584
-----------------------------------------------------------------------------------
total drift: 0.013665 0.012932 -0.008788
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -156.6511468813 eV
energy without entropy= -156.5415219450 energy(sigma->0) = -156.61460524
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 0.2 %
volume of typ 3: 0.0 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.681 0.979 0.256 1.916
2 0.725 0.905 0.195 1.825
3 0.674 1.512 0.018 2.204
4 0.673 1.500 0.017 2.191
5 0.666 1.453 0.042 2.161
6 0.737 1.564 0.023 2.324
7 0.674 1.502 0.018 2.193
8 0.674 1.496 0.018 2.188
9 0.676 1.512 0.044 2.231
10 0.163 0.002 0.000 0.165
11 0.164 0.002 0.000 0.166
12 0.163 0.002 0.000 0.166
13 0.163 0.002 0.000 0.165
14 0.162 0.002 0.000 0.164
15 0.162 0.002 0.000 0.164
16 0.168 0.002 0.000 0.170
17 0.167 0.002 0.000 0.169
18 0.167 0.002 0.000 0.169
19 0.169 0.003 0.000 0.172
20 0.258 0.007 0.000 0.266
21 0.162 0.002 0.000 0.164
22 0.161 0.002 0.000 0.163
23 0.162 0.002 0.000 0.164
24 0.162 0.002 0.000 0.165
25 0.162 0.002 0.000 0.164
26 0.161 0.002 0.000 0.163
27 0.177 0.003 0.000 0.180
28 0.174 0.002 0.000 0.176
29 0.176 0.002 0.000 0.179
30 1.240 2.931 0.012 4.183
31 1.245 2.918 0.012 4.176
--------------------------------------------------
tot 12.07 18.32 0.66 31.05
total amount of memory used by VASP MPI-rank0 506620. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2504. kBytes
fftplans : 125301. kBytes
grid : 296576. kBytes
one-center: 95. kBytes
wavefun : 52144. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 247.054
User time (sec): 224.633
System time (sec): 22.420
Elapsed time (sec): 247.236
Maximum memory used (kb): 1427308.
Average memory used (kb): N/A
Minor page faults: 334687
Major page faults: 0
Voluntary context switches: 5433