./neb1_max1_image01_OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
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 2024.09.26 22:32:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 200
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 1.11 0.73 0.32
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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
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
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 = 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
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
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 Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
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 0.254 0.486 0.523- 4 1.74 5 1.75 6 1.76
2 0.778 0.468 0.547- 8 1.74 7 1.75 9 1.75
3 0.626 0.425 0.414- 28 1.01 29 1.02 7 1.72
4 0.322 0.601 0.543- 12 1.49 11 1.49 10 1.66 1 1.74
5 0.139 0.497 0.499- 14 1.49 13 1.49 15 1.50 1 1.75
6 0.298 0.351 0.528- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.739 0.451 0.411- 20 1.49 21 1.50 3 1.72 2 1.75
8 0.881 0.529 0.575- 23 1.49 24 1.50 22 1.50 2 1.74
9 0.714 0.417 0.658- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.395 0.621 0.441- 19 0.97 4 1.66
11 0.264 0.701 0.557- 4 1.49
12 0.381 0.582 0.641- 4 1.49
13 0.114 0.617 0.496- 5 1.49
14 0.088 0.440 0.589- 5 1.49
15 0.114 0.444 0.390- 5 1.50
16 0.361 0.330 0.433- 6 1.49
17 0.223 0.271 0.520- 6 1.49
18 0.348 0.333 0.635- 6 1.49
19 0.372 0.642 0.368- 10 0.97
20 0.764 0.553 0.348- 7 1.49
21 0.780 0.351 0.357- 7 1.50
22 0.926 0.552 0.466- 8 1.50
23 0.939 0.454 0.642- 8 1.49
24 0.873 0.637 0.637- 8 1.50
25 0.631 0.483 0.676- 9 1.49
26 0.771 0.428 0.760- 9 1.50
27 0.690 0.298 0.643- 9 1.49
28 0.601 0.354 0.382- 3 1.01
29 0.579 0.485 0.424- 3 1.02
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 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 : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.253551050 0.486324800 0.523201800
0.778276060 0.468127860 0.547429230
0.626390750 0.425442570 0.414447930
0.322408720 0.601229760 0.543228690
0.138534230 0.496951270 0.498993790
0.298435680 0.351282370 0.528157730
0.739057160 0.450745630 0.411275620
0.881364970 0.529183130 0.575014590
0.713966810 0.417382670 0.658149840
0.395291790 0.620533460 0.440541580
0.263591810 0.700592380 0.556999480
0.381263650 0.582029430 0.641214340
0.114062490 0.617441730 0.496370120
0.087649630 0.439579300 0.589034280
0.113870610 0.444267940 0.390353360
0.360688970 0.330477200 0.433180970
0.222517360 0.271065480 0.520424480
0.348040090 0.333398650 0.634569360
0.372110510 0.642280550 0.368257580
0.763901020 0.553475920 0.348093010
0.779886270 0.350982710 0.356729070
0.926419150 0.551739460 0.465816500
0.939377000 0.453628270 0.641970990
0.872837080 0.636823840 0.636878280
0.630658700 0.482980790 0.676255970
0.770646250 0.428332160 0.760315450
0.689828780 0.297603730 0.643051420
0.601048260 0.354023530 0.382119870
0.578759100 0.485041740 0.424345260
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.000000 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47
number of dos NEDOS = 301 number of ions NIONS = 29
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 288000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120
support grid NGXF= 160 NGYF= 120 NGZF= 120
ions per type = 3 6 1 19
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 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. 24.46 19.57 19.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; 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= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 14.00 28.09 16.00 1.00
Ionic Valenz
ZVAL = 5.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 64.0000 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 = 0.53E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 74.48 502.63
Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626
Thomas-Fermi vector in A = 1.517676
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 15
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 : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.00000000 0.00000000 0.04166667 0.250
0.00000000 0.04166667 0.04166667 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.25355105 0.48632480 0.52320180
0.77827606 0.46812786 0.54742923
0.62639075 0.42544257 0.41444793
0.32240872 0.60122976 0.54322869
0.13853423 0.49695127 0.49899379
0.29843568 0.35128237 0.52815773
0.73905716 0.45074563 0.41127562
0.88136497 0.52918313 0.57501459
0.71396681 0.41738267 0.65814984
0.39529179 0.62053346 0.44054158
0.26359181 0.70059238 0.55699948
0.38126365 0.58202943 0.64121434
0.11406249 0.61744173 0.49637012
0.08764963 0.43957930 0.58903428
0.11387061 0.44426794 0.39035336
0.36068897 0.33047720 0.43318097
0.22251736 0.27106548 0.52042448
0.34804009 0.33339865 0.63456936
0.37211051 0.64228055 0.36825758
0.76390102 0.55347592 0.34809301
0.77988627 0.35098271 0.35672907
0.92641915 0.55173946 0.46581650
0.93937700 0.45362827 0.64197099
0.87283708 0.63682384 0.63687828
0.63065870 0.48298079 0.67625597
0.77064625 0.42833216 0.76031545
0.68982878 0.29760373 0.64305142
0.60104826 0.35402353 0.38211987
0.57875910 0.48504174 0.42434526
position of ions in cartesian coordinates (Angst):
3.80326575 5.83589760 6.27842160
11.67414090 5.61753432 6.56915076
9.39586125 5.10531084 4.97337516
4.83613080 7.21475712 6.51874428
2.07801345 5.96341524 5.98792548
4.47653520 4.21538844 6.33789276
11.08585740 5.40894756 4.93530744
13.22047455 6.35019756 6.90017508
10.70950215 5.00859204 7.89779808
5.92937685 7.44640152 5.28649896
3.95387715 8.40710856 6.68399376
5.71895475 6.98435316 7.69457208
1.71093735 7.40930076 5.95644144
1.31474445 5.27495160 7.06841136
1.70805915 5.33121528 4.68424032
5.41033455 3.96572640 5.19817164
3.33776040 3.25278576 6.24509376
5.22060135 4.00078380 7.61483232
5.58165765 7.70736660 4.41909096
11.45851530 6.64171104 4.17711612
11.69829405 4.21179252 4.28074884
13.89628725 6.62087352 5.58979800
14.09065500 5.44353924 7.70365188
13.09255620 7.64188608 7.64253936
9.45988050 5.79576948 8.11507164
11.55969375 5.13998592 9.12378540
10.34743170 3.57124476 7.71661704
9.01572390 4.24828236 4.58543844
8.68138650 5.82050088 5.09214312
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 411353. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3186. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2427
Maximum index for augmentation-charges 4329 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.4131527E+03 (-0.1581943E+04)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3200.52437277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.56708607
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00239741
eigenvalues EBANDS = -333.87986824
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 413.15274883 eV
energy without entropy = 413.15514624 energy(sigma->0) = 413.15354797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) :-0.4231810E+03 (-0.4057752E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3200.52437277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.56708607
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01118385
eigenvalues EBANDS = -757.07449322
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.02829489 eV
energy without entropy = -10.03947874 energy(sigma->0) = -10.03202284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1300226E+03 (-0.1293101E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3200.52437277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.56708607
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01262321
eigenvalues EBANDS = -887.09853654
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.05089885 eV
energy without entropy = -140.06352206 energy(sigma->0) = -140.05510658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8899034E+01 (-0.8877870E+01)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3200.52437277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.56708607
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01764795
eigenvalues EBANDS = -896.00259574
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.94993330 eV
energy without entropy = -148.96758126 energy(sigma->0) = -148.95581596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2429763E+00 (-0.2428543E+00)
number of electron 64.0000012 magnetization
augmentation part 1.0319543 magnetization
Broyden mixing:
rms(total) = 0.24811E+01 rms(broyden)= 0.24800E+01
rms(prec ) = 0.27956E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3200.52437277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.56708607
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01795841
eigenvalues EBANDS = -896.24588248
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.19290959 eV
energy without entropy = -149.21086800 energy(sigma->0) = -149.19889573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.1246490E+02 (-0.3752366E+01)
number of electron 64.0000012 magnetization
augmentation part 0.5874465 magnetization
Broyden mixing:
rms(total) = 0.13125E+01 rms(broyden)= 0.13123E+01
rms(prec ) = 0.14047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
1.2676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3314.56147827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.42046865
PAW double counting = 3168.37839432 -3069.68259916
entropy T*S EENTRO = 0.02466917
eigenvalues EBANDS = -776.28037714
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.72801136 eV
energy without entropy = -136.75268053 energy(sigma->0) = -136.73623441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1431281E+01 (-0.4994459E+00)
number of electron 64.0000013 magnetization
augmentation part 0.4604909 magnetization
Broyden mixing:
rms(total) = 0.60309E+00 rms(broyden)= 0.60287E+00
rms(prec ) = 0.66540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3230
1.3230 1.3230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3359.14269053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.18124707
PAW double counting = 5322.11663402 -5223.90546799
entropy T*S EENTRO = 0.02299388
eigenvalues EBANDS = -733.54235803
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.29673051 eV
energy without entropy = -135.31972440 energy(sigma->0) = -135.30439514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.6291124E+00 (-0.9126955E-01)
number of electron 64.0000012 magnetization
augmentation part 0.4921736 magnetization
Broyden mixing:
rms(total) = 0.21162E+00 rms(broyden)= 0.21160E+00
rms(prec ) = 0.25211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
2.2331 1.1180 1.1180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3379.22127531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.98982982
PAW double counting = 6197.32963828 -6099.30965376
entropy T*S EENTRO = 0.01970642
eigenvalues EBANDS = -714.44877457
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.66761807 eV
energy without entropy = -134.68732448 energy(sigma->0) = -134.67418687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1588314E+00 (-0.3020968E-01)
number of electron 64.0000012 magnetization
augmentation part 0.4981345 magnetization
Broyden mixing:
rms(total) = 0.59536E-01 rms(broyden)= 0.59488E-01
rms(prec ) = 0.94428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
2.2104 1.1595 1.1595 0.9887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3401.14315989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.52110709
PAW double counting = 6667.17076236 -6569.28994158
entropy T*S EENTRO = 0.01728259
eigenvalues EBANDS = -693.75774829
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50878664 eV
energy without entropy = -134.52606924 energy(sigma->0) = -134.51454751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 473
total energy-change (2. order) : 0.1930078E-01 (-0.5172292E-02)
number of electron 64.0000012 magnetization
augmentation part 0.4920032 magnetization
Broyden mixing:
rms(total) = 0.39525E-01 rms(broyden)= 0.39509E-01
rms(prec ) = 0.66770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
2.0395 2.0395 0.9620 1.1782 1.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3408.42776623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.80192130
PAW double counting = 6662.49466907 -6564.60557235
entropy T*S EENTRO = 0.01567254
eigenvalues EBANDS = -686.74132127
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.48948586 eV
energy without entropy = -134.50515840 energy(sigma->0) = -134.49471004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.8140173E-02 (-0.9454208E-03)
number of electron 64.0000012 magnetization
augmentation part 0.4912770 magnetization
Broyden mixing:
rms(total) = 0.17930E-01 rms(broyden)= 0.17927E-01
rms(prec ) = 0.42065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
2.4330 2.4330 1.0269 1.0269 1.1312 1.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3413.85285481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.94963421
PAW double counting = 6624.59376360 -6526.67132413
entropy T*S EENTRO = 0.01614335
eigenvalues EBANDS = -681.48961896
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.48134569 eV
energy without entropy = -134.49748904 energy(sigma->0) = -134.48672680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.3821247E-02 (-0.7044476E-03)
number of electron 64.0000012 magnetization
augmentation part 0.4913268 magnetization
Broyden mixing:
rms(total) = 0.12322E-01 rms(broyden)= 0.12320E-01
rms(prec ) = 0.27600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5940
2.9953 2.5081 0.9183 1.1753 1.1753 1.1930 1.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3419.85634988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.14158421
PAW double counting = 6612.54325392 -6514.60595031
entropy T*S EENTRO = 0.01633753
eigenvalues EBANDS = -675.68931098
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47752444 eV
energy without entropy = -134.49386197 energy(sigma->0) = -134.48297029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.3178938E-02 (-0.3102448E-03)
number of electron 64.0000012 magnetization
augmentation part 0.4914026 magnetization
Broyden mixing:
rms(total) = 0.86894E-02 rms(broyden)= 0.86879E-02
rms(prec ) = 0.17411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7920
4.2040 2.3799 2.3799 1.1256 1.1256 0.9562 1.0826 1.0826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3423.53811789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19556144
PAW double counting = 6589.34395234 -6491.39342856
entropy T*S EENTRO = 0.01574599
eigenvalues EBANDS = -672.07732777
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.48070338 eV
energy without entropy = -134.49644937 energy(sigma->0) = -134.48595204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7642459E-02 (-0.2772235E-03)
number of electron 64.0000012 magnetization
augmentation part 0.4918498 magnetization
Broyden mixing:
rms(total) = 0.52782E-02 rms(broyden)= 0.52766E-02
rms(prec ) = 0.85848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8339
4.8420 2.6703 2.2813 1.1516 1.1516 1.2326 1.2326 0.9716 0.9716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3426.80333286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.24103480
PAW double counting = 6591.10732683 -6493.15495966
entropy T*S EENTRO = 0.01545107
eigenvalues EBANDS = -668.86677708
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.48834584 eV
energy without entropy = -134.50379691 energy(sigma->0) = -134.49349619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5704606E-02 (-0.9402662E-04)
number of electron 64.0000012 magnetization
augmentation part 0.4926984 magnetization
Broyden mixing:
rms(total) = 0.44693E-02 rms(broyden)= 0.44681E-02
rms(prec ) = 0.63840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8801
5.6730 2.7102 2.2415 1.9167 1.1252 1.1252 1.0677 1.0677 0.8911 0.9832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3427.22202000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22415298
PAW double counting = 6589.82357576 -6491.87221537
entropy T*S EENTRO = 0.01595838
eigenvalues EBANDS = -668.43641326
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49405044 eV
energy without entropy = -134.51000882 energy(sigma->0) = -134.49936990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3916244E-02 (-0.4784493E-04)
number of electron 64.0000012 magnetization
augmentation part 0.4921832 magnetization
Broyden mixing:
rms(total) = 0.33227E-02 rms(broyden)= 0.33217E-02
rms(prec ) = 0.45674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9633
6.6378 3.0204 2.1823 2.1823 1.2824 1.2824 1.1092 1.1092 0.9498 0.9202
0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3427.56676824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22181248
PAW double counting = 6596.43356116 -6498.48428900
entropy T*S EENTRO = 0.01606958
eigenvalues EBANDS = -668.09126374
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49796669 eV
energy without entropy = -134.51403627 energy(sigma->0) = -134.50332322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1719780E-02 (-0.2663652E-04)
number of electron 64.0000012 magnetization
augmentation part 0.4920381 magnetization
Broyden mixing:
rms(total) = 0.12570E-02 rms(broyden)= 0.12561E-02
rms(prec ) = 0.22687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0042
7.0706 3.5078 2.4194 2.2983 1.2602 1.2602 1.0998 1.0998 1.2422 0.9200
0.9200 0.9516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3427.58010493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21531670
PAW double counting = 6598.56124471 -6500.61158374
entropy T*S EENTRO = 0.01575177
eigenvalues EBANDS = -668.07322204
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49968647 eV
energy without entropy = -134.51543823 energy(sigma->0) = -134.50493706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1479779E-02 (-0.1648913E-04)
number of electron 64.0000012 magnetization
augmentation part 0.4919127 magnetization
Broyden mixing:
rms(total) = 0.18419E-02 rms(broyden)= 0.18413E-02
rms(prec ) = 0.22747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9739
7.5287 3.5659 2.3382 2.3382 1.4459 1.0381 1.0381 1.1795 1.1795 1.2153
0.9186 0.9371 0.9371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3427.68105326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21585375
PAW double counting = 6599.29602686 -6501.34689388
entropy T*S EENTRO = 0.01579427
eigenvalues EBANDS = -667.97380505
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50116625 eV
energy without entropy = -134.51696051 energy(sigma->0) = -134.50643100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3699952E-03 (-0.1237534E-05)
number of electron 64.0000012 magnetization
augmentation part 0.4918749 magnetization
Broyden mixing:
rms(total) = 0.11774E-02 rms(broyden)= 0.11773E-02
rms(prec ) = 0.15504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1178
8.2787 4.3008 2.6111 2.6111 1.9949 1.3882 1.1147 1.1147 1.1566 1.1566
1.0501 0.9203 0.9758 0.9758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3427.68718781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21513294
PAW double counting = 6598.01901366 -6500.06972451
entropy T*S EENTRO = 0.01582943
eigenvalues EBANDS = -667.96751101
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50153624 eV
energy without entropy = -134.51736567 energy(sigma->0) = -134.50681272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.6150301E-03 (-0.1137094E-04)
number of electron 64.0000012 magnetization
augmentation part 0.4920956 magnetization
Broyden mixing:
rms(total) = 0.10556E-02 rms(broyden)= 0.10551E-02
rms(prec ) = 0.12281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0490
8.4166 4.6220 2.8026 2.3865 1.9689 1.1198 1.1198 1.2897 1.2897 1.0808
1.0808 0.9191 0.9801 0.9801 0.6783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3427.65607482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21295237
PAW double counting = 6595.92807148 -6497.97840852
entropy T*S EENTRO = 0.01594398
eigenvalues EBANDS = -667.99754683
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50215127 eV
energy without entropy = -134.51809526 energy(sigma->0) = -134.50746593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.3025685E-04 (-0.1215607E-05)
number of electron 64.0000012 magnetization
augmentation part 0.4920662 magnetization
Broyden mixing:
rms(total) = 0.77364E-03 rms(broyden)= 0.77346E-03
rms(prec ) = 0.89474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0127
8.4272 4.7157 2.8358 2.5135 1.9691 1.2211 1.2211 1.2836 1.2836 1.1106
1.1106 0.9707 0.9707 0.9155 0.8271 0.8271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3427.67221498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21380713
PAW double counting = 6596.55694458 -6498.60733863
entropy T*S EENTRO = 0.01590576
eigenvalues EBANDS = -667.98219644
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50218153 eV
energy without entropy = -134.51808728 energy(sigma->0) = -134.50748345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.6662620E-04 (-0.2231547E-05)
number of electron 64.0000012 magnetization
augmentation part 0.4919531 magnetization
Broyden mixing:
rms(total) = 0.39158E-03 rms(broyden)= 0.39116E-03
rms(prec ) = 0.47918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0732
8.5232 5.5371 2.7464 2.7464 2.0765 2.0765 1.1623 1.1623 1.1978 1.1978
1.0283 1.0283 1.1111 0.9412 0.9412 0.8838 0.8838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3427.67692322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21384221
PAW double counting = 6596.65406328 -6498.70424110
entropy T*S EENTRO = 0.01584145
eigenvalues EBANDS = -667.97774184
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50224815 eV
energy without entropy = -134.51808961 energy(sigma->0) = -134.50752864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4305684E-04 (-0.4386554E-06)
number of electron 64.0000012 magnetization
augmentation part 0.4919825 magnetization
Broyden mixing:
rms(total) = 0.18357E-03 rms(broyden)= 0.18342E-03
rms(prec ) = 0.21771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0930
8.9191 6.0226 3.3537 2.6048 2.1367 2.1367 1.0825 1.0825 1.0606 1.0606
1.1477 1.1477 1.1421 1.0194 1.0194 0.9459 0.8956 0.8956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3427.67027753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21352366
PAW double counting = 6596.70423232 -6498.75448309
entropy T*S EENTRO = 0.01586004
eigenvalues EBANDS = -667.98405766
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50229121 eV
energy without entropy = -134.51815125 energy(sigma->0) = -134.50757789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.1533418E-04 (-0.1632966E-06)
number of electron 64.0000012 magnetization
augmentation part 0.4919855 magnetization
Broyden mixing:
rms(total) = 0.14758E-03 rms(broyden)= 0.14755E-03
rms(prec ) = 0.16796E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0587
8.9187 6.1635 3.4101 2.5435 2.1522 1.6811 1.6811 1.1282 1.1282 1.1905
1.1905 1.0861 1.0861 1.1842 0.9771 0.9771 0.9195 0.8483 0.8483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3427.67613014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21380158
PAW double counting = 6596.81375384 -6498.86404574
entropy T*S EENTRO = 0.01585406
eigenvalues EBANDS = -667.97845121
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50230654 eV
energy without entropy = -134.51816061 energy(sigma->0) = -134.50759123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.4820361E-05 (-0.3898755E-07)
number of electron 64.0000012 magnetization
augmentation part 0.4919855 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1687.32691963
-Hartree energ DENC = -3427.68132104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21397790
PAW double counting = 6596.82623588 -6498.87656744
entropy T*S EENTRO = 0.01585751
eigenvalues EBANDS = -667.97340523
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50231137 eV
energy without entropy = -134.51816887 energy(sigma->0) = -134.50759720
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3371 2 -71.9434 3 -72.2189 4 -93.2365 5 -92.9030
6 -93.0059 7 -92.7646 8 -92.6885 9 -92.6249 10 -80.0875
11 -40.1079 12 -40.0460 13 -40.1520 14 -40.0055 15 -40.0123
16 -40.1194 17 -40.2627 18 -40.1507 19 -44.4359 20 -39.6836
21 -39.7013 22 -39.9738 23 -39.8359 24 -39.8198 25 -39.7318
26 -39.7994 27 -39.7793 28 -42.9281 29 -42.8224
E-fermi : -5.0836 XC(G=0): -1.8703 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4612 2.00000
2 -20.3866 2.00000
3 -20.0990 2.00000
4 -19.6131 2.00000
5 -13.4942 2.00000
6 -12.9896 2.00000
7 -12.7778 2.00000
8 -12.6990 2.00000
9 -12.1389 2.00000
10 -11.4041 2.00000
11 -11.2335 2.00000
12 -10.7088 2.00000
13 -9.3973 2.00000
14 -9.2832 2.00000
15 -9.0521 2.00000
16 -8.8890 2.00000
17 -8.6769 2.00000
18 -8.4418 2.00000
19 -8.1459 2.00000
20 -8.0436 2.00000
21 -7.7890 2.00000
22 -7.6430 2.00000
23 -7.4137 2.00000
24 -7.3059 2.00000
25 -7.2702 2.00000
26 -7.2020 2.00000
27 -7.1180 2.00000
28 -6.9780 2.00000
29 -6.8214 2.00000
30 -5.7753 2.00001
31 -5.4897 2.01448
32 -5.2459 1.98590
33 -0.5715 -0.00000
34 -0.2969 -0.00000
35 -0.0436 -0.00000
36 0.0448 -0.00000
37 0.1417 -0.00000
38 0.4389 0.00000
39 0.5097 0.00000
40 0.6674 0.00000
41 0.7092 0.00000
42 0.7975 0.00000
43 0.8688 0.00000
44 0.9427 0.00000
45 1.0541 0.00000
46 1.1523 0.00000
47 1.1998 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4610 2.00000
2 -20.3866 2.00000
3 -20.0990 2.00000
4 -19.6131 2.00000
5 -13.4942 2.00000
6 -12.9896 2.00000
7 -12.7777 2.00000
8 -12.6990 2.00000
9 -12.1388 2.00000
10 -11.4039 2.00000
11 -11.2333 2.00000
12 -10.7087 2.00000
13 -9.3972 2.00000
14 -9.2831 2.00000
15 -9.0521 2.00000
16 -8.8889 2.00000
17 -8.6767 2.00000
18 -8.4418 2.00000
19 -8.1458 2.00000
20 -8.0436 2.00000
21 -7.7891 2.00000
22 -7.6430 2.00000
23 -7.4135 2.00000
24 -7.3058 2.00000
25 -7.2702 2.00000
26 -7.2018 2.00000
27 -7.1178 2.00000
28 -6.9778 2.00000
29 -6.8214 2.00000
30 -5.7751 2.00001
31 -5.4894 2.01455
32 -5.2457 1.98547
33 -0.5758 -0.00000
34 -0.2165 -0.00000
35 -0.0377 -0.00000
36 0.0795 -0.00000
37 0.1278 -0.00000
38 0.4495 0.00000
39 0.4904 0.00000
40 0.6687 0.00000
41 0.7439 0.00000
42 0.7975 0.00000
43 0.8937 0.00000
44 0.9287 0.00000
45 0.9770 0.00000
46 1.0222 0.00000
47 1.1194 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4611 2.00000
2 -20.3866 2.00000
3 -20.0990 2.00000
4 -19.6131 2.00000
5 -13.4941 2.00000
6 -12.9896 2.00000
7 -12.7777 2.00000
8 -12.6990 2.00000
9 -12.1388 2.00000
10 -11.4040 2.00000
11 -11.2333 2.00000
12 -10.7087 2.00000
13 -9.3972 2.00000
14 -9.2832 2.00000
15 -9.0521 2.00000
16 -8.8888 2.00000
17 -8.6767 2.00000
18 -8.4418 2.00000
19 -8.1458 2.00000
20 -8.0436 2.00000
21 -7.7889 2.00000
22 -7.6430 2.00000
23 -7.4135 2.00000
24 -7.3059 2.00000
25 -7.2703 2.00000
26 -7.2021 2.00000
27 -7.1180 2.00000
28 -6.9780 2.00000
29 -6.8213 2.00000
30 -5.7748 2.00001
31 -5.4891 2.01462
32 -5.2457 1.98537
33 -0.5783 -0.00000
34 -0.2784 -0.00000
35 0.0046 -0.00000
36 0.0930 -0.00000
37 0.1648 -0.00000
38 0.3711 0.00000
39 0.5389 0.00000
40 0.5999 0.00000
41 0.7065 0.00000
42 0.7420 0.00000
43 0.8829 0.00000
44 0.9828 0.00000
45 1.0257 0.00000
46 1.1574 0.00000
47 1.1785 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4610 2.00000
2 -20.3866 2.00000
3 -20.0990 2.00000
4 -19.6131 2.00000
5 -13.4940 2.00000
6 -12.9895 2.00000
7 -12.7776 2.00000
8 -12.6990 2.00000
9 -12.1388 2.00000
10 -11.4038 2.00000
11 -11.2332 2.00000
12 -10.7085 2.00000
13 -9.3971 2.00000
14 -9.2830 2.00000
15 -9.0520 2.00000
16 -8.8887 2.00000
17 -8.6767 2.00000
18 -8.4417 2.00000
19 -8.1456 2.00000
20 -8.0435 2.00000
21 -7.7891 2.00000
22 -7.6430 2.00000
23 -7.4134 2.00000
24 -7.3058 2.00000
25 -7.2702 2.00000
26 -7.2020 2.00000
27 -7.1179 2.00000
28 -6.9779 2.00000
29 -6.8213 2.00000
30 -5.7748 2.00001
31 -5.4890 2.01464
32 -5.2455 1.98493
33 -0.5819 -0.00000
34 -0.2107 -0.00000
35 0.0008 -0.00000
36 0.1065 -0.00000
37 0.2176 -0.00000
38 0.4196 0.00000
39 0.4997 0.00000
40 0.6113 0.00000
41 0.6862 0.00000
42 0.8349 0.00000
43 0.8542 0.00000
44 0.9451 0.00000
45 1.0120 0.00000
46 1.0205 0.00000
47 1.0788 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
13.788 16.554 0.000 -0.000 -0.000 0.001 0.000 -0.000
16.554 19.876 0.000 -0.000 -0.000 0.001 0.000 -0.000
0.000 0.000 -7.139 -0.002 -0.001 -9.857 -0.004 -0.001
-0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.781 -0.013
-0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.013 -9.857
0.001 0.001 -9.857 -0.004 -0.001 -12.954 -0.006 -0.002
0.000 0.000 -0.004 -9.781 -0.013 -0.006 -12.836 -0.021
-0.000 -0.000 -0.001 -0.013 -9.857 -0.002 -0.021 -12.954
total augmentation occupancy for first ion, spin component: 1
7.518 -3.440 -0.022 -0.002 0.015 0.005 -0.001 -0.005
-3.440 1.652 0.030 0.005 -0.009 -0.004 0.001 0.004
-0.022 0.030 2.360 0.013 0.023 -0.432 -0.008 -0.006
-0.002 0.005 0.013 2.059 0.054 -0.008 -0.243 -0.033
0.015 -0.009 0.023 0.054 2.353 -0.006 -0.033 -0.431
0.005 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002
-0.001 0.001 -0.008 -0.243 -0.033 0.002 0.033 0.010
-0.005 0.004 -0.006 -0.033 -0.431 0.002 0.010 0.086
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2159.60647 -229.04965 -243.23175 223.12279 -66.61285 9.14449
Hartree 2501.62768 480.90773 445.13872 127.16098 -51.12900 2.00203
E(xc) -230.17255 -230.89978 -230.81912 0.20404 -0.02029 0.11344
Local -5301.15300 -906.12528 -855.54884 -346.70424 118.27789 -6.06138
n-local 108.68254 106.79200 104.48075 1.29967 0.61511 0.28271
augment -20.33149 -20.09270 -20.91675 0.07725 0.22241 -0.26773
Kinetic 773.33269 789.67002 792.21471 -4.99769 -1.37556 -5.28304
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9383666 -3.3283676 -3.2129944 0.1628054 -0.0222773 -0.0694712
in kB -2.1795298 -2.4688126 -2.3832346 0.1207607 -0.0165242 -0.0515302
external PRESSURE = -2.3438590 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.368E+02 0.215E+02 -.172E+02 -.368E+02 -.201E+02 0.175E+02 0.299E-01 -.142E+01 -.345E+00 0.813E-04 0.904E-04 -.161E-04
-.339E+02 -.830E+01 -.268E+02 0.330E+02 0.882E+01 0.257E+02 0.812E+00 -.509E+00 0.117E+01 -.640E-04 0.348E-04 -.101E-03
0.584E+02 0.353E+02 0.599E+02 -.517E+02 -.356E+02 -.533E+02 -.678E+01 0.355E+00 -.663E+01 -.129E-03 0.171E-04 -.407E-04
0.116E+02 -.923E+02 -.992E+02 -.121E+02 0.935E+02 0.101E+03 0.510E+00 -.116E+01 -.214E+01 -.352E-03 -.305E-03 0.139E-04
0.992E+02 -.602E+01 0.228E+02 -.102E+03 0.633E+01 -.229E+02 0.246E+01 -.294E+00 0.150E+00 0.456E-03 0.221E-04 0.512E-04
-.255E+02 0.135E+03 -.128E+02 0.261E+02 -.137E+03 0.129E+02 -.561E+00 0.202E+01 -.136E+00 -.114E-03 0.324E-03 0.261E-04
-.543E+02 0.152E+01 0.120E+03 0.542E+02 -.184E+01 -.122E+03 0.248E-01 0.312E+00 0.214E+01 0.258E-03 0.115E-03 0.622E-03
-.866E+02 -.597E+02 -.354E+02 0.885E+02 0.602E+02 0.358E+02 -.191E+01 -.461E+00 -.356E+00 -.663E-03 -.288E-03 -.121E-03
0.434E+02 0.481E+02 -.123E+03 -.441E+02 -.487E+02 0.125E+03 0.611E+00 0.665E+00 -.236E+01 0.297E-03 0.292E-03 -.483E-03
-.111E+03 -.939E+02 0.787E+02 0.147E+03 0.877E+02 -.657E+02 -.351E+02 0.617E+01 -.130E+02 -.118E-03 0.574E-04 -.335E-03
0.197E+02 -.459E+02 -.138E+02 -.215E+02 0.484E+02 0.141E+02 0.183E+01 -.250E+01 -.361E+00 -.251E-04 -.674E-05 0.869E-05
-.204E+02 -.705E+01 -.457E+02 0.222E+02 0.658E+01 0.482E+02 -.188E+01 0.472E+00 -.251E+01 -.859E-05 -.275E-05 0.139E-04
0.182E+02 -.382E+02 0.436E+01 -.190E+02 0.411E+02 -.443E+01 0.790E+00 -.299E+01 0.656E-01 0.370E-04 0.234E-04 -.558E-05
0.185E+02 0.178E+02 -.266E+02 -.201E+02 -.193E+02 0.289E+02 0.161E+01 0.143E+01 -.224E+01 0.273E-04 -.144E-04 0.246E-04
0.162E+02 0.153E+02 0.382E+02 -.170E+02 -.166E+02 -.409E+02 0.781E+00 0.129E+01 0.266E+01 0.130E-04 -.154E-05 -.986E-05
-.174E+02 0.262E+02 0.283E+02 0.194E+02 -.268E+02 -.306E+02 -.191E+01 0.512E+00 0.234E+01 0.128E-04 -.601E-05 -.406E-05
0.207E+02 0.409E+02 0.684E+00 -.230E+02 -.429E+02 -.860E+00 0.232E+01 0.202E+01 0.186E+00 -.379E-07 0.291E-06 0.121E-04
-.155E+02 0.228E+02 -.359E+02 0.170E+02 -.232E+02 0.385E+02 -.153E+01 0.449E+00 -.264E+01 0.115E-04 -.188E-04 0.227E-04
0.234E+02 -.377E+02 0.959E+02 -.261E+02 0.399E+02 -.103E+03 0.273E+01 -.224E+01 0.750E+01 -.507E-04 0.301E-04 -.900E-04
-.112E+02 -.339E+02 0.357E+02 0.119E+02 0.364E+02 -.373E+02 -.758E+00 -.252E+01 0.158E+01 0.776E-05 0.105E-04 0.951E-05
-.204E+02 0.355E+02 0.312E+02 0.217E+02 -.379E+02 -.326E+02 -.127E+01 0.244E+01 0.135E+01 0.208E-04 0.727E-05 -.452E-06
-.189E+02 -.157E+02 0.286E+02 0.203E+02 0.163E+02 -.312E+02 -.136E+01 -.575E+00 0.263E+01 -.202E-04 -.356E-05 -.349E-04
-.223E+02 0.178E+02 -.269E+02 0.241E+02 -.197E+02 0.286E+02 -.181E+01 0.187E+01 -.166E+01 -.292E-05 -.292E-04 0.275E-04
-.449E+01 -.400E+02 -.228E+02 0.423E+01 0.427E+02 0.243E+02 0.255E+00 -.264E+01 -.151E+01 -.276E-04 0.794E-05 0.314E-04
0.276E+02 -.156E+02 -.259E+02 -.302E+02 0.172E+02 0.264E+02 0.257E+01 -.161E+01 -.443E+00 -.213E-04 0.332E-04 0.410E-06
-.125E+02 0.372E+01 -.446E+02 0.142E+02 -.347E+01 0.471E+02 -.169E+01 -.239E+00 -.250E+01 0.105E-04 0.179E-04 0.215E-04
0.900E+01 0.442E+02 -.135E+02 -.975E+01 -.471E+02 0.132E+02 0.753E+00 0.294E+01 0.370E+00 -.224E-04 0.128E-04 -.285E-05
0.322E+02 0.710E+02 0.385E+02 -.349E+02 -.772E+02 -.412E+02 0.272E+01 0.617E+01 0.274E+01 -.458E-04 -.527E-04 -.348E-04
0.505E+02 -.473E+02 0.242E+01 -.556E+02 0.524E+02 -.154E+01 0.509E+01 -.507E+01 -.885E+00 -.505E-04 0.478E-04 0.107E-04
-----------------------------------------------------------------------------------------------
0.307E+02 -.487E+01 0.148E+02 -.284E-13 -.142E-13 0.249E-13 -.307E+02 0.488E+01 -.148E+02 -.483E-03 0.416E-03 -.382E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.80327 5.83590 6.27842 0.024896 0.015316 -0.004012
11.67414 5.61753 6.56915 -0.026470 0.007338 0.018742
9.39586 5.10531 4.97338 -0.035791 0.038500 0.005689
4.83613 7.21476 6.51874 -0.000179 -0.004219 0.026308
2.07801 5.96342 5.98793 0.018865 0.009545 -0.020630
4.47654 4.21539 6.33789 0.008254 -0.003678 0.003613
11.08586 5.40895 4.93531 0.002642 -0.008667 -0.009119
13.22047 6.35020 6.90018 -0.027102 0.012613 -0.013447
10.70950 5.00859 7.89780 -0.009351 0.002064 -0.006868
5.92938 7.44640 5.28650 0.052013 -0.016005 0.003683
3.95388 8.40711 6.68399 0.010442 -0.016715 0.005759
5.71895 6.98435 7.69457 -0.005409 -0.001294 -0.011636
1.71094 7.40930 5.95644 0.011527 -0.001273 -0.003987
1.31474 5.27495 7.06841 0.048283 -0.004189 -0.010920
1.70806 5.33122 4.68424 0.005223 0.003983 0.000389
5.41033 3.96573 5.19817 0.001872 -0.008006 0.001917
3.33776 3.25279 6.24509 0.006473 0.000657 0.008807
5.22060 4.00078 7.61483 0.000368 -0.000054 -0.007677
5.58166 7.70737 4.41909 -0.001599 0.001551 -0.030619
11.45852 6.64171 4.17712 -0.001649 0.004037 -0.005711
11.69829 4.21179 4.28075 -0.018770 0.005166 0.001148
13.89629 6.62087 5.58980 -0.010305 -0.014857 0.030145
14.09066 5.44354 7.70365 -0.057406 -0.010382 0.027115
13.09256 7.64189 7.64254 -0.009043 0.011731 -0.001658
9.45988 5.79577 8.11507 -0.006512 -0.000313 -0.003034
11.55969 5.13999 9.12379 -0.001058 0.001828 -0.002363
10.34743 3.57124 7.71662 0.003037 -0.002584 0.002662
9.01572 4.24828 4.58544 -0.022591 0.000029 -0.006834
8.68139 5.82050 5.09214 0.039339 -0.022122 0.002535
-----------------------------------------------------------------------------------
total drift: 0.005420 0.019114 0.013735
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5023113651 eV
energy without entropy= -134.5181688727 energy(sigma->0) = -134.50759720
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.969 2.195 0.006 3.170
2 0.969 2.199 0.006 3.174
3 0.956 2.250 0.013 3.219
4 0.680 0.970 0.263 1.913
5 0.694 0.988 0.168 1.850
6 0.692 0.993 0.165 1.850
7 0.679 0.982 0.240 1.901
8 0.691 0.992 0.170 1.854
9 0.691 0.987 0.168 1.846
10 1.246 2.941 0.011 4.197
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.150 0.001 0.000 0.150
19 0.155 0.006 0.000 0.161
20 0.152 0.001 0.000 0.152
21 0.151 0.001 0.000 0.152
22 0.150 0.001 0.000 0.150
23 0.151 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.150 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.161 0.004 0.000 0.165
29 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 11.15 15.52 1.21 27.88
total amount of memory used by VASP MPI-rank0 411353. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3186. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 23.577
User time (sec): 22.134
System time (sec): 1.443
Elapsed time (sec): 23.693
Maximum memory used (kb): 1199040.
Average memory used (kb): N/A
Minor page faults: 164838
Major page faults: 0
Voluntary context switches: 352