./iterations/neb1_max2_image01_iter148_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 23:58:31
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 0.077 0.981 0.642-
2 0.961 0.656 0.781-
3 0.476 0.414 0.435-
4 0.086 0.314 0.772-
5 0.252 0.061 0.491-
6 0.434 0.120 0.836-
7 0.191 0.011 0.817-
8 0.796 0.117 0.585- 20 1.25
9 0.028 0.760 0.331-
10 0.144 0.444 0.390-
11 0.091 0.625 0.306-
12 0.507 0.656 0.176-
13 0.342 0.135 0.398-
14 0.843 0.896 0.813-
15 0.114 0.805 0.059-
16 0.274 0.744 0.339-
17 0.299 0.551 0.737-
18 0.673 0.758 0.833-
19 0.996 0.317 0.536-
20 0.830 0.198 0.635- 8 1.25
21 0.668 0.315 0.465-
22 0.783 0.183 0.370-
23 0.030 0.907 0.752-
24 0.819 0.352 0.779-
25 0.886 0.781 0.689-
26 0.496 0.814 0.740-
27 0.458 0.660 0.737-
28 0.853 0.010 0.350-
29 0.556 0.205 0.314-
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)
0.077124790 0.981124110 0.641612360
0.960746100 0.655770930 0.781282020
0.475967450 0.413962030 0.435130700
0.085808770 0.314309300 0.771644300
0.252481540 0.061029570 0.491478880
0.434373710 0.120425840 0.836492790
0.190935990 0.010828820 0.816742410
0.796450250 0.116711650 0.585341030
0.027822610 0.760291220 0.330738460
0.143950130 0.444058280 0.389630790
0.091038280 0.625296120 0.305660750
0.507447760 0.655800310 0.175931220
0.342195890 0.134902640 0.398441090
0.842628490 0.896074150 0.812814240
0.113941720 0.805461150 0.058745880
0.274475580 0.744265390 0.338694860
0.298566400 0.551272750 0.737326090
0.672918550 0.757967670 0.833231990
0.996417090 0.317438760 0.536002430
0.829824730 0.198065880 0.634992520
0.668404580 0.315105760 0.464598330
0.782901940 0.183378790 0.369757810
0.030347340 0.906559110 0.751925810
0.819178770 0.351848630 0.778885090
0.886458870 0.780509290 0.688621480
0.496391530 0.813898650 0.739551880
0.457552820 0.659700200 0.736602260
0.852539020 0.009676080 0.350078140
0.556395620 0.205027120 0.314456440
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)
0.07712479 0.98112411 0.64161236
0.96074610 0.65577093 0.78128202
0.47596745 0.41396203 0.43513070
0.08580877 0.31430930 0.77164430
0.25248154 0.06102957 0.49147888
0.43437371 0.12042584 0.83649279
0.19093599 0.01082882 0.81674241
0.79645025 0.11671165 0.58534103
0.02782261 0.76029122 0.33073846
0.14395013 0.44405828 0.38963079
0.09103828 0.62529612 0.30566075
0.50744776 0.65580031 0.17593122
0.34219589 0.13490264 0.39844109
0.84262849 0.89607415 0.81281424
0.11394172 0.80546115 0.05874588
0.27447558 0.74426539 0.33869486
0.29856640 0.55127275 0.73732609
0.67291855 0.75796767 0.83323199
0.99641709 0.31743876 0.53600243
0.82982473 0.19806588 0.63499252
0.66840458 0.31510576 0.46459833
0.78290194 0.18337879 0.36975781
0.03034734 0.90655911 0.75192581
0.81917877 0.35184863 0.77888509
0.88645887 0.78050929 0.68862148
0.49639153 0.81389865 0.73955188
0.45755282 0.65970020 0.73660226
0.85253902 0.00967608 0.35007814
0.55639562 0.20502712 0.31445644
position of ions in cartesian coordinates (Angst):
1.15687185 11.77348932 7.69934832
14.41119150 7.86925116 9.37538424
7.13951175 4.96754436 5.22156840
1.28713155 3.77171160 9.25973160
3.78722310 0.73235484 5.89774656
6.51560565 1.44511008 10.03791348
2.86403985 0.12994584 9.80090892
11.94675375 1.40053980 7.02409236
0.41733915 9.12349464 3.96886152
2.15925195 5.32869936 4.67556948
1.36557420 7.50355344 3.66792900
7.61171640 7.86960372 2.11117464
5.13293835 1.61883168 4.78129308
12.63942735 10.75288980 9.75377088
1.70912580 9.66553380 0.70495056
4.11713370 8.93118468 4.06433832
4.47849600 6.61527300 8.84791308
10.09377825 9.09561204 9.99878388
14.94625635 3.80926512 6.43202916
12.44737095 2.37679056 7.61991024
10.02606870 3.78126912 5.57517996
11.74352910 2.20054548 4.43709372
0.45521010 10.87870932 9.02310972
12.28768155 4.22218356 9.34662108
13.29688305 9.36611148 8.26345776
7.44587295 9.76678380 8.87462256
6.86329230 7.91640240 8.83922712
12.78808530 0.11611296 4.20093768
8.34593430 2.46032544 3.77347728
--------------------------------------------------------------------------------------------------------
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 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. 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 2429
Maximum index for augmentation-charges 4331 (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 : 376
total energy-change (2. order) : 0.2835248E+03 (-0.1424539E+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 = -460.09950769
-Hartree energ DENC = -1265.55630253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.52405052
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00850036
eigenvalues EBANDS = -229.01736666
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.52475554 eV
energy without entropy = 283.51625518 energy(sigma->0) = 283.52192209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2527925E+03 (-0.2446546E+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 = -460.09950769
-Hartree energ DENC = -1265.55630253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.52405052
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01179235
eigenvalues EBANDS = -481.78959984
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 30.73222966 eV
energy without entropy = 30.74402201 energy(sigma->0) = 30.73616044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.7483815E+02 (-0.6359505E+02)
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 = -460.09950769
-Hartree energ DENC = -1265.55630253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.52405052
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.04953344
eigenvalues EBANDS = -556.68907957
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.10592428 eV
energy without entropy = -44.15545772 energy(sigma->0) = -44.12243543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1329547E+02 (-0.9990834E+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 = -460.09950769
-Hartree energ DENC = -1265.55630253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.52405052
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.17389360
eigenvalues EBANDS = -569.76112681
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.40139856 eV
energy without entropy = -57.22750496 energy(sigma->0) = -57.34343403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1505354E+01 (-0.1426421E+01)
number of electron 63.9999963 magnetization
augmentation part 0.7937580 magnetization
Broyden mixing:
rms(total) = 0.26197E+01 rms(broyden)= 0.26184E+01
rms(prec ) = 0.37292E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1265.55630253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.52405052
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.15677794
eigenvalues EBANDS = -571.28359660
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90675270 eV
energy without entropy = -58.74997475 energy(sigma->0) = -58.85449338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5792438E+02 (-0.6663533E+02)
number of electron 64.0000019 magnetization
augmentation part -2.1238412 magnetization
Broyden mixing:
rms(total) = 0.47727E+01 rms(broyden)= 0.47700E+01
rms(prec ) = 0.64808E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3407
0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1411.40284960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.68248636
PAW double counting = 1866.79026216 -1767.54161836
entropy T*S EENTRO = 0.00022976
eigenvalues EBANDS = -490.90613159
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.83113752 eV
energy without entropy = -116.83136728 energy(sigma->0) = -116.83121411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.6252554E+02 (-0.6394724E+01)
number of electron 63.9999980 magnetization
augmentation part -1.0635116 magnetization
Broyden mixing:
rms(total) = 0.28189E+01 rms(broyden)= 0.28180E+01
rms(prec ) = 0.38516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2437
0.2437 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1311.37893706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.03884601
PAW double counting = 1724.18911315 -1624.22656468
entropy T*S EENTRO = 0.11300759
eigenvalues EBANDS = -524.58754199
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.30559323 eV
energy without entropy = -54.41860082 energy(sigma->0) = -54.34326243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) : 0.7298419E+01 (-0.3250960E+01)
number of electron 63.9999974 magnetization
augmentation part -0.8507635 magnetization
Broyden mixing:
rms(total) = 0.24665E+01 rms(broyden)= 0.24661E+01
rms(prec ) = 0.33978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2905
0.3595 0.2560 0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1306.69411892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.76832632
PAW double counting = 1721.41401031 -1621.41290272
entropy T*S EENTRO = 0.01499069
eigenvalues EBANDS = -521.64396372
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.00717428 eV
energy without entropy = -47.02216498 energy(sigma->0) = -47.01217118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.2997919E+01 (-0.5235702E+00)
number of electron 63.9999985 magnetization
augmentation part -1.1150410 magnetization
Broyden mixing:
rms(total) = 0.23635E+01 rms(broyden)= 0.23633E+01
rms(prec ) = 0.32458E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3659
0.4248 0.4248 0.3070 0.3070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1309.39872819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.86799102
PAW double counting = 1703.02789643 -1603.06535681
entropy T*S EENTRO = 0.00951118
eigenvalues EBANDS = -515.99705228
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.00925490 eV
energy without entropy = -44.01876608 energy(sigma->0) = -44.01242529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.7201300E+00 (-0.7916659E+01)
number of electron 64.0000002 magnetization
augmentation part -1.0863828 magnetization
Broyden mixing:
rms(total) = 0.30513E+01 rms(broyden)= 0.30489E+01
rms(prec ) = 0.41377E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3508
0.4174 0.4174 0.3659 0.3659 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1300.69788876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.39326304
PAW double counting = 1638.59888827 -1538.58650782
entropy T*S EENTRO = -0.04913796
eigenvalues EBANDS = -524.93448540
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.72938488 eV
energy without entropy = -44.68024692 energy(sigma->0) = -44.71300556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.3160223E+01 (-0.2492855E+01)
number of electron 64.0000003 magnetization
augmentation part -0.8803790 magnetization
Broyden mixing:
rms(total) = 0.34458E+01 rms(broyden)= 0.34451E+01
rms(prec ) = 0.47728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3674
0.5835 0.5835 0.3296 0.3296 0.2240 0.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1289.57633641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.84007925
PAW double counting = 1604.72391730 -1504.56939550
entropy T*S EENTRO = 0.03852139
eigenvalues EBANDS = -538.89287742
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.88960764 eV
energy without entropy = -47.92812903 energy(sigma->0) = -47.90244810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.4418073E+01 (-0.3342324E+01)
number of electron 63.9999964 magnetization
augmentation part 0.2910810 magnetization
Broyden mixing:
rms(total) = 0.22402E+01 rms(broyden)= 0.22388E+01
rms(prec ) = 0.31784E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3661
0.8934 0.3315 0.3315 0.3386 0.3386 0.1645 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1282.77133180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.24763334
PAW double counting = 1643.55922765 -1543.34295324
entropy T*S EENTRO = -0.01589998
eigenvalues EBANDS = -540.69469397
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.47153426 eV
energy without entropy = -43.45563427 energy(sigma->0) = -43.46623426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) : 0.3226156E+01 (-0.1288589E+01)
number of electron 63.9999977 magnetization
augmentation part 0.0270967 magnetization
Broyden mixing:
rms(total) = 0.16685E+01 rms(broyden)= 0.16679E+01
rms(prec ) = 0.23604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3849
1.1507 0.3485 0.3485 0.3442 0.3442 0.2001 0.2001 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1290.87795714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.56413080
PAW double counting = 1673.80798048 -1573.65041092
entropy T*S EENTRO = -0.12677213
eigenvalues EBANDS = -529.50883358
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.24537874 eV
energy without entropy = -40.11860661 energy(sigma->0) = -40.20312136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.5479871E+00 (-0.5757604E+00)
number of electron 64.0000002 magnetization
augmentation part -1.2742263 magnetization
Broyden mixing:
rms(total) = 0.19612E+01 rms(broyden)= 0.19586E+01
rms(prec ) = 0.27055E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3707
1.2257 0.3491 0.3491 0.3489 0.3489 0.3016 0.1557 0.1285 0.1285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1298.56242286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.86926140
PAW double counting = 1702.80708419 -1602.69243992
entropy T*S EENTRO = -0.18551029
eigenvalues EBANDS = -521.47984789
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.69739163 eV
energy without entropy = -39.51188134 energy(sigma->0) = -39.63555486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4739946E-01 (-0.3562234E+00)
number of electron 63.9999972 magnetization
augmentation part -0.4848898 magnetization
Broyden mixing:
rms(total) = 0.15659E+01 rms(broyden)= 0.15636E+01
rms(prec ) = 0.21989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3578
1.2730 0.3463 0.3463 0.3865 0.3576 0.3576 0.1515 0.1515 0.1480 0.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1296.10376423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.64071195
PAW double counting = 1707.68761388 -1607.53282844
entropy T*S EENTRO = -0.04457916
eigenvalues EBANDS = -523.93842883
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.74479109 eV
energy without entropy = -39.70021193 energy(sigma->0) = -39.72993137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2804753E+00 (-0.5572469E+00)
number of electron 63.9999992 magnetization
augmentation part -0.7640779 magnetization
Broyden mixing:
rms(total) = 0.14644E+01 rms(broyden)= 0.14614E+01
rms(prec ) = 0.20332E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3854
1.3422 0.8278 0.3449 0.3449 0.3020 0.3020 0.3139 0.1431 0.1431 0.1303
0.0455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1296.88284785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.59204757
PAW double counting = 1707.99995438 -1607.86340886
entropy T*S EENTRO = -0.13550772
eigenvalues EBANDS = -522.72103709
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.46431582 eV
energy without entropy = -39.32880810 energy(sigma->0) = -39.41914658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.3137798E+00 (-0.2550093E+00)
number of electron 63.9999978 magnetization
augmentation part -0.3396911 magnetization
Broyden mixing:
rms(total) = 0.82800E+00 rms(broyden)= 0.82616E+00
rms(prec ) = 0.11521E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3949
1.3227 1.1031 0.3431 0.3431 0.3595 0.3181 0.3181 0.1403 0.1403 0.1621
0.1443 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1294.04914261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.29953376
PAW double counting = 1707.68895184 -1607.51605357
entropy T*S EENTRO = -0.17111033
eigenvalues EBANDS = -524.94919885
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15053601 eV
energy without entropy = -38.97942568 energy(sigma->0) = -39.09349923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2861993E+00 (-0.1771959E+00)
number of electron 63.9999970 magnetization
augmentation part -0.4502789 magnetization
Broyden mixing:
rms(total) = 0.13137E+01 rms(broyden)= 0.13131E+01
rms(prec ) = 0.18189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4071
1.6227 1.0329 0.5123 0.3441 0.3441 0.3203 0.3203 0.2448 0.1419 0.1419
0.1373 0.0856 0.0443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1293.57514167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.19284245
PAW double counting = 1712.51664785 -1612.33612651
entropy T*S EENTRO = -0.04241649
eigenvalues EBANDS = -525.73902464
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.43673526 eV
energy without entropy = -39.39431878 energy(sigma->0) = -39.42259643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.2740497E+00 (-0.1365738E+00)
number of electron 63.9999970 magnetization
augmentation part -0.3874667 magnetization
Broyden mixing:
rms(total) = 0.99932E+00 rms(broyden)= 0.99900E+00
rms(prec ) = 0.13925E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4204
1.8345 1.1313 0.5579 0.3451 0.3451 0.3149 0.3149 0.3183 0.1426 0.1426
0.1730 0.1363 0.0851 0.0441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1293.29947857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.10229916
PAW double counting = 1710.26730354 -1610.08039411
entropy T*S EENTRO = -0.16074280
eigenvalues EBANDS = -525.53815652
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.16268555 eV
energy without entropy = -39.00194275 energy(sigma->0) = -39.10910462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1795022E-01 (-0.3312411E-01)
number of electron 63.9999972 magnetization
augmentation part -0.3147249 magnetization
Broyden mixing:
rms(total) = 0.10543E+01 rms(broyden)= 0.10541E+01
rms(prec ) = 0.14500E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4447
1.8897 1.4389 0.5260 0.5260 0.3456 0.3456 0.3139 0.3139 0.2789 0.1419
0.1419 0.1421 0.1421 0.0800 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1292.64009287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.99988159
PAW double counting = 1710.03097847 -1609.84150356
entropy T*S EENTRO = -0.14056900
eigenvalues EBANDS = -526.13581416
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.18063577 eV
energy without entropy = -39.04006677 energy(sigma->0) = -39.13377944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.2798230E-01 (-0.1120159E-01)
number of electron 63.9999970 magnetization
augmentation part -0.2686044 magnetization
Broyden mixing:
rms(total) = 0.90230E+00 rms(broyden)= 0.90220E+00
rms(prec ) = 0.12564E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4398
2.0056 1.3821 0.5672 0.5672 0.3456 0.3456 0.3197 0.3197 0.2904 0.1422
0.1422 0.1887 0.1606 0.1345 0.0808 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1292.27363845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.92122230
PAW double counting = 1706.68675399 -1606.50628812
entropy T*S EENTRO = -0.14762666
eigenvalues EBANDS = -526.37956029
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15265348 eV
energy without entropy = -39.00502682 energy(sigma->0) = -39.10344459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) : 0.7352260E-01 (-0.1100170E-01)
number of electron 63.9999974 magnetization
augmentation part -0.3251054 magnetization
Broyden mixing:
rms(total) = 0.64543E+00 rms(broyden)= 0.64528E+00
rms(prec ) = 0.90035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4437
2.0618 1.3684 0.6046 0.6046 0.3455 0.3455 0.4464 0.3207 0.3207 0.2960
0.1424 0.1424 0.1555 0.1369 0.1271 0.0805 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1292.41157875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.89783912
PAW double counting = 1705.02671386 -1604.84968656
entropy T*S EENTRO = -0.22687388
eigenvalues EBANDS = -526.06202841
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07913088 eV
energy without entropy = -38.85225699 energy(sigma->0) = -39.00350625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4337259E-02 (-0.7310863E-01)
number of electron 63.9999985 magnetization
augmentation part -0.5828993 magnetization
Broyden mixing:
rms(total) = 0.77552E+00 rms(broyden)= 0.77453E+00
rms(prec ) = 0.10532E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4219
2.0779 1.3467 0.6006 0.6006 0.3455 0.3455 0.4455 0.3205 0.3205 0.3151
0.1424 0.1424 0.1534 0.1399 0.1263 0.0804 0.0442 0.0472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1293.00878452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.90101709
PAW double counting = 1702.30728342 -1602.13866268
entropy T*S EENTRO = -0.31466727
eigenvalues EBANDS = -525.37613792
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.08346814 eV
energy without entropy = -38.76880087 energy(sigma->0) = -38.97857905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) : 0.3439180E-01 (-0.1417586E-02)
number of electron 63.9999984 magnetization
augmentation part -0.5342157 magnetization
Broyden mixing:
rms(total) = 0.60790E+00 rms(broyden)= 0.60788E+00
rms(prec ) = 0.83105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4271
2.0592 1.4434 0.6534 0.6534 0.3456 0.3456 0.4289 0.3759 0.3177 0.3177
0.1715 0.1715 0.1424 0.1424 0.1630 0.1289 0.1289 0.0805 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1292.85062115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.90244418
PAW double counting = 1702.25631213 -1602.08470584
entropy T*S EENTRO = -0.31373133
eigenvalues EBANDS = -525.50525808
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.04907633 eV
energy without entropy = -38.73534500 energy(sigma->0) = -38.94449922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.1570548E-01 (-0.1703948E-02)
number of electron 63.9999983 magnetization
augmentation part -0.5474134 magnetization
Broyden mixing:
rms(total) = 0.45669E+00 rms(broyden)= 0.45661E+00
rms(prec ) = 0.62905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4633
2.1301 1.4174 0.9930 0.9930 0.3457 0.3457 0.4639 0.4639 0.3163 0.3163
0.3211 0.1424 0.1424 0.1697 0.1697 0.1594 0.1274 0.1239 0.0805 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1292.85604946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.88023617
PAW double counting = 1701.54922841 -1601.37524522
entropy T*S EENTRO = -0.31520637
eigenvalues EBANDS = -525.46281813
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.03337086 eV
energy without entropy = -38.71816448 energy(sigma->0) = -38.92830207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.2012998E+00 (-0.1199158E+00)
number of electron 63.9999973 magnetization
augmentation part -0.4765233 magnetization
Broyden mixing:
rms(total) = 0.11717E+01 rms(broyden)= 0.11704E+01
rms(prec ) = 0.15987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4468
2.0051 1.5638 0.8953 0.8953 0.5213 0.5213 0.3457 0.3457 0.3647 0.3168
0.3168 0.1424 0.1424 0.1817 0.1817 0.1541 0.0442 0.1342 0.0805 0.1222
0.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1292.56824403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.81958923
PAW double counting = 1704.47558464 -1604.28982712
entropy T*S EENTRO = -0.13956719
eigenvalues EBANDS = -526.07868991
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.23467063 eV
energy without entropy = -39.09510344 energy(sigma->0) = -39.18814823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) : 0.1977454E+00 (-0.2168672E-01)
number of electron 63.9999978 magnetization
augmentation part -0.5287132 magnetization
Broyden mixing:
rms(total) = 0.44861E+00 rms(broyden)= 0.44842E+00
rms(prec ) = 0.61182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4562
1.9736 1.7941 0.9451 0.9451 0.3457 0.3457 0.5105 0.5105 0.3476 0.3476
0.3160 0.3160 0.1424 0.1424 0.1964 0.1964 0.1470 0.1470 0.1219 0.1219
0.0805 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1292.82695160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84282306
PAW double counting = 1701.85356419 -1601.67610954
entropy T*S EENTRO = -0.27292381
eigenvalues EBANDS = -525.50381124
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.03692519 eV
energy without entropy = -38.76400138 energy(sigma->0) = -38.94595059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3420947E-02 (-0.1048405E-01)
number of electron 63.9999983 magnetization
augmentation part -0.6163428 magnetization
Broyden mixing:
rms(total) = 0.18425E+00 rms(broyden)= 0.18326E+00
rms(prec ) = 0.25146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4790
2.0732 2.0732 1.0135 1.0135 0.5582 0.5582 0.3457 0.3457 0.4272 0.4272
0.3162 0.3162 0.2294 0.1424 0.1424 0.1877 0.1877 0.0442 0.1494 0.1443
0.0805 0.1206 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1292.83374905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.81718376
PAW double counting = 1700.14380065 -1599.96810276
entropy T*S EENTRO = -0.33108675
eigenvalues EBANDS = -525.41487574
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.04034614 eV
energy without entropy = -38.70925939 energy(sigma->0) = -38.92998389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1724844E-01 (-0.5786085E-02)
number of electron 63.9999980 magnetization
augmentation part -0.4797153 magnetization
Broyden mixing:
rms(total) = 0.18768E+00 rms(broyden)= 0.18733E+00
rms(prec ) = 0.26612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4897
2.2292 2.2292 0.8877 0.8877 0.7672 0.5766 0.5766 0.3457 0.3457 0.3604
0.3604 0.3165 0.3165 0.2437 0.1424 0.1424 0.1820 0.1820 0.0442 0.1469
0.1469 0.0805 0.1209 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1292.19047010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76102524
PAW double counting = 1698.74586810 -1598.56406152
entropy T*S EENTRO = -0.30273510
eigenvalues EBANDS = -526.05370494
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05759457 eV
energy without entropy = -38.75485947 energy(sigma->0) = -38.95668287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.2007298E-02 (-0.3615564E-02)
number of electron 63.9999982 magnetization
augmentation part -0.5946232 magnetization
Broyden mixing:
rms(total) = 0.11073E+00 rms(broyden)= 0.11046E+00
rms(prec ) = 0.15111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5173
2.7297 2.0057 1.2155 0.8612 0.8612 0.6417 0.6417 0.3457 0.3457 0.3818
0.3818 0.3157 0.3157 0.3404 0.2444 0.1424 0.1424 0.1799 0.1799 0.0442
0.1467 0.1467 0.0805 0.1209 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1292.60930795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76671369
PAW double counting = 1699.47055072 -1599.29342011
entropy T*S EENTRO = -0.32737070
eigenvalues EBANDS = -525.60923667
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05558728 eV
energy without entropy = -38.72821658 energy(sigma->0) = -38.94646371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.6974134E-02 (-0.1279926E-02)
number of electron 63.9999982 magnetization
augmentation part -0.6046071 magnetization
Broyden mixing:
rms(total) = 0.17957E+00 rms(broyden)= 0.17945E+00
rms(prec ) = 0.25175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5505
2.9310 2.2117 1.3214 1.1494 0.8645 0.8645 0.3457 0.3457 0.5039 0.5039
0.3795 0.3795 0.3156 0.3156 0.3312 0.2436 0.1424 0.1424 0.1810 0.1810
0.0442 0.1467 0.1467 0.0805 0.1209 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1292.65420488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76472590
PAW double counting = 1700.66128408 -1600.48250112
entropy T*S EENTRO = -0.32093001
eigenvalues EBANDS = -525.57741914
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06256141 eV
energy without entropy = -38.74163140 energy(sigma->0) = -38.95558474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3467331E-02 (-0.4266055E-02)
number of electron 63.9999979 magnetization
augmentation part -0.5141490 magnetization
Broyden mixing:
rms(total) = 0.30841E+00 rms(broyden)= 0.30830E+00
rms(prec ) = 0.41951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5738
3.3469 2.3187 1.3153 1.3153 0.9147 0.9147 0.3457 0.3457 0.5113 0.5113
0.4110 0.4110 0.3157 0.3157 0.3161 0.3161 0.2615 0.1424 0.1424 0.1803
0.1803 0.0442 0.0805 0.1467 0.1467 0.1209 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1292.31895495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74279183
PAW double counting = 1701.18830583 -1601.00634470
entropy T*S EENTRO = -0.28889946
eigenvalues EBANDS = -525.92941104
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06602874 eV
energy without entropy = -38.77712928 energy(sigma->0) = -38.96972892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) : 0.9967062E-02 (-0.5212998E-02)
number of electron 63.9999982 magnetization
augmentation part -0.5634714 magnetization
Broyden mixing:
rms(total) = 0.66161E-01 rms(broyden)= 0.65282E-01
rms(prec ) = 0.89290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5817
3.6522 2.2924 1.5943 0.9976 0.9976 0.8816 0.3457 0.3457 0.5102 0.5102
0.4676 0.4676 0.3707 0.3707 0.3158 0.3158 0.2737 0.2737 0.1424 0.1424
0.1803 0.1803 0.0442 0.0805 0.1467 0.1467 0.1209 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1292.40619046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74537541
PAW double counting = 1700.87129951 -1600.69196007
entropy T*S EENTRO = -0.32281787
eigenvalues EBANDS = -525.79825195
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05606168 eV
energy without entropy = -38.73324381 energy(sigma->0) = -38.94845572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 476
total energy-change (2. order) :-0.6204816E-02 (-0.2264951E-03)
number of electron 63.9999982 magnetization
augmentation part -0.5608023 magnetization
Broyden mixing:
rms(total) = 0.13396E+00 rms(broyden)= 0.13388E+00
rms(prec ) = 0.18275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6104
3.9203 2.3002 1.6878 1.1222 1.1222 0.8526 0.8526 0.3457 0.3457 0.5484
0.5103 0.5103 0.3937 0.3937 0.3157 0.3157 0.3020 0.3020 0.2541 0.1424
0.1424 0.1804 0.1804 0.0442 0.0805 0.1467 0.1467 0.1209 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1292.38422289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74412828
PAW double counting = 1700.90565819 -1600.72593913
entropy T*S EENTRO = -0.32653847
eigenvalues EBANDS = -525.82183623
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06226650 eV
energy without entropy = -38.73572803 energy(sigma->0) = -38.95342034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 546
total energy-change (2. order) : 0.2386468E-02 (-0.9319894E-03)
number of electron 63.9999981 magnetization
augmentation part -0.5509931 magnetization
Broyden mixing:
rms(total) = 0.45227E-01 rms(broyden)= 0.44926E-01
rms(prec ) = 0.61178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6276
4.1270 2.4907 1.7527 1.3487 0.9805 0.9187 0.9187 0.3457 0.3457 0.4934
0.4934 0.4979 0.4979 0.4032 0.4032 0.3157 0.3157 0.3097 0.3097 0.2538
0.1424 0.1424 0.1804 0.1804 0.0442 0.1467 0.1467 0.0805 0.1209 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1292.42092028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74708084
PAW double counting = 1701.55055292 -1601.37040929
entropy T*S EENTRO = -0.31690437
eigenvalues EBANDS = -525.79576359
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05988003 eV
energy without entropy = -38.74297566 energy(sigma->0) = -38.95424524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) :-0.1086541E-02 (-0.9031699E-04)
number of electron 63.9999981 magnetization
augmentation part -0.5484641 magnetization
Broyden mixing:
rms(total) = 0.20353E-01 rms(broyden)= 0.20335E-01
rms(prec ) = 0.28832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6668
4.4221 2.8738 1.8948 1.7451 0.9757 0.9757 0.7407 0.7407 0.3457 0.3457
0.5323 0.5323 0.4917 0.4917 0.3756 0.3756 0.3157 0.3157 0.3099 0.3099
0.2544 0.1424 0.1424 0.0442 0.1804 0.1804 0.0805 0.1467 0.1467 0.1209
0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1292.40716393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74605180
PAW double counting = 1701.68121819 -1601.50126179
entropy T*S EENTRO = -0.31838019
eigenvalues EBANDS = -525.80791441
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06096657 eV
energy without entropy = -38.74258639 energy(sigma->0) = -38.95483984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1358741E-03 (-0.1558506E-04)
number of electron 63.9999981 magnetization
augmentation part -0.5495491 magnetization
Broyden mixing:
rms(total) = 0.22154E-01 rms(broyden)= 0.22145E-01
rms(prec ) = 0.30370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6739
4.5205 2.9117 2.0401 1.6536 0.9731 0.9731 0.8595 0.8595 0.3457 0.3457
0.5560 0.5560 0.4947 0.4947 0.4040 0.3862 0.3862 0.3157 0.3157 0.3064
0.3064 0.2539 0.1424 0.1424 0.1804 0.1804 0.0442 0.0805 0.1467 0.1467
0.1209 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1292.42362985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74716238
PAW double counting = 1701.82304651 -1601.64319115
entropy T*S EENTRO = -0.31799756
eigenvalues EBANDS = -525.79297652
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06110244 eV
energy without entropy = -38.74310489 energy(sigma->0) = -38.95510326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.5215973E-04 (-0.2166344E-04)
number of electron 63.9999981 magnetization
augmentation part -0.5572748 magnetization
Broyden mixing:
rms(total) = 0.97408E-02 rms(broyden)= 0.97227E-02
rms(prec ) = 0.13345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6812
4.6315 2.8932 2.0424 1.3006 1.3006 0.9238 0.9238 0.8238 0.8238 0.3457
0.3457 0.5804 0.5804 0.4939 0.4939 0.3879 0.3879 0.3915 0.3157 0.3157
0.3084 0.3084 0.2541 0.1424 0.1424 0.1804 0.1804 0.0442 0.0805 0.1467
0.1467 0.1209 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1292.45362150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74877042
PAW double counting = 1701.93348552 -1601.75369001
entropy T*S EENTRO = -0.32007752
eigenvalues EBANDS = -525.76250526
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06115460 eV
energy without entropy = -38.74107709 energy(sigma->0) = -38.95446210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8230214E-04 (-0.1650639E-04)
number of electron 63.9999981 magnetization
augmentation part -0.5593296 magnetization
Broyden mixing:
rms(total) = 0.13256E-01 rms(broyden)= 0.13234E-01
rms(prec ) = 0.17950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7183
4.8565 2.9716 2.1025 1.6969 1.6969 0.9193 0.9193 0.9448 0.9448 0.6258
0.6258 0.3457 0.3457 0.4947 0.4947 0.4279 0.4279 0.3868 0.3868 0.3157
0.3157 0.3088 0.3088 0.2541 0.1424 0.1424 0.1804 0.1804 0.0442 0.0805
0.1467 0.1467 0.1209 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1292.45752089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74926260
PAW double counting = 1701.95025803 -1601.77040182
entropy T*S EENTRO = -0.32142971
eigenvalues EBANDS = -525.75788887
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06123691 eV
energy without entropy = -38.73980720 energy(sigma->0) = -38.95409367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 230
total energy-change (2. order) :-0.2657805E-04 (-0.1624407E-05)
number of electron 63.9999981 magnetization
augmentation part -0.5583079 magnetization
Broyden mixing:
rms(total) = 0.85775E-02 rms(broyden)= 0.85772E-02
rms(prec ) = 0.11630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7295
5.0257 3.2384 2.1302 1.8512 1.2472 1.2472 0.9161 0.9161 0.9496 0.6663
0.6663 0.3457 0.3457 0.4943 0.4943 0.5183 0.5183 0.3157 0.3157 0.3856
0.3856 0.3827 0.3085 0.3085 0.2541 0.1424 0.1424 0.1804 0.1804 0.0442
0.0805 0.1467 0.1467 0.1209 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1292.45686949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74912097
PAW double counting = 1701.90422968 -1601.72422028
entropy T*S EENTRO = -0.32101154
eigenvalues EBANDS = -525.75899658
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06126348 eV
energy without entropy = -38.74025194 energy(sigma->0) = -38.95425964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8391535E-05 (-0.3370003E-05)
number of electron 63.9999981 magnetization
augmentation part -0.5583079 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.09950769
-Hartree energ DENC = -1292.45113800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74873740
PAW double counting = 1701.84248019 -1601.66234251
entropy T*S EENTRO = -0.32029967
eigenvalues EBANDS = -525.76519303
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06127188 eV
energy without entropy = -38.74097221 energy(sigma->0) = -38.95450532
--------------------------------------------------------------------------------------------------------
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 -73.8423 2 -74.0334 3 -74.1488 4 -96.2368 5 -95.8692
6 -96.0846 7 -95.5613 8 -94.7940 9 -95.7299 10 -79.0114
11 -39.9059 12 -40.6881 13 -39.8694 14 -40.7859 15 -40.0302
16 -40.3416 17 -40.3537 18 -40.8584 19 -40.3651 20 -42.8956
21 -40.7794 22 -40.9444 23 -40.9405 24 -40.3254 25 -41.0083
26 -40.7561 27 -41.0356 28 -40.6180 29 -41.0148
E-fermi : -4.8674 XC(G=0): -3.1463 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7511 2.00000
2 -16.5854 2.00000
3 -16.3712 2.00000
4 -16.3483 2.00000
5 -12.9944 2.00000
6 -11.7484 2.00000
7 -11.6452 2.00000
8 -11.5810 2.00000
9 -11.5498 2.00000
10 -10.9952 2.00000
11 -7.2839 2.00000
12 -7.1856 2.00000
13 -6.5777 2.00000
14 -6.5237 2.00000
15 -6.4260 2.00000
16 -6.3461 2.00000
17 -5.9799 2.00000
18 -5.6960 2.00000
19 -5.5776 2.00001
20 -5.4079 2.00090
21 -5.3317 2.00495
22 -5.2250 2.02982
23 -5.1575 2.05958
24 -5.0691 2.05198
25 -5.0457 2.01978
26 -5.0034 1.90540
27 -4.9858 1.83249
28 -4.9683 1.74473
29 -4.9327 1.52130
30 -4.9178 1.41172
31 -4.8938 1.22095
32 -4.8877 1.17026
33 -4.8570 0.91202
34 -4.8457 0.81703
35 -4.8292 0.68263
36 -4.8064 0.50945
37 -4.7715 0.28261
38 -4.7491 0.16767
39 -4.6519 -0.06282
40 -4.6177 -0.07075
41 -4.5477 -0.04625
42 -4.4352 -0.00918
43 -4.3282 -0.00092
44 -4.2480 -0.00011
45 -4.1817 -0.00001
46 -4.0733 -0.00000
47 -3.9493 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7510 2.00000
2 -16.5854 2.00000
3 -16.3712 2.00000
4 -16.3483 2.00000
5 -12.9943 2.00000
6 -11.7484 2.00000
7 -11.6452 2.00000
8 -11.5810 2.00000
9 -11.5497 2.00000
10 -10.9952 2.00000
11 -7.2848 2.00000
12 -7.1857 2.00000
13 -6.5786 2.00000
14 -6.5211 2.00000
15 -6.4280 2.00000
16 -6.3438 2.00000
17 -5.9831 2.00000
18 -5.6905 2.00000
19 -5.5836 2.00001
20 -5.3966 2.00118
21 -5.3504 2.00336
22 -5.2022 2.03940
23 -5.1576 2.05954
24 -5.0711 2.05387
25 -5.0439 2.01638
26 -4.9984 1.88619
27 -4.9916 1.85812
28 -4.9522 1.65060
29 -4.9159 1.39704
30 -4.9115 1.36288
31 -4.9010 1.27938
32 -4.8695 1.01787
33 -4.8652 0.98143
34 -4.8571 0.91225
35 -4.8300 0.68903
36 -4.8071 0.51394
37 -4.7705 0.27692
38 -4.7524 0.18268
39 -4.6741 -0.04259
40 -4.6306 -0.07039
41 -4.5673 -0.05525
42 -4.4318 -0.00862
43 -4.3284 -0.00093
44 -4.2452 -0.00010
45 -4.1768 -0.00001
46 -4.0757 -0.00000
47 -3.9609 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7510 2.00000
2 -16.5854 2.00000
3 -16.3712 2.00000
4 -16.3483 2.00000
5 -12.9943 2.00000
6 -11.7483 2.00000
7 -11.6454 2.00000
8 -11.5810 2.00000
9 -11.5498 2.00000
10 -10.9952 2.00000
11 -7.2837 2.00000
12 -7.1856 2.00000
13 -6.5770 2.00000
14 -6.5240 2.00000
15 -6.4260 2.00000
16 -6.3455 2.00000
17 -5.9796 2.00000
18 -5.6971 2.00000
19 -5.5781 2.00001
20 -5.4084 2.00088
21 -5.3324 2.00489
22 -5.2051 2.03814
23 -5.1302 2.06875
24 -5.1010 2.06984
25 -5.0675 2.05028
26 -5.0234 1.96954
27 -4.9803 1.80691
28 -4.9475 1.62113
29 -4.9382 1.55933
30 -4.9300 1.50206
31 -4.9051 1.31226
32 -4.8780 1.08945
33 -4.8520 0.86962
34 -4.8367 0.74298
35 -4.8276 0.66992
36 -4.7870 0.37676
37 -4.7670 0.25718
38 -4.7533 0.18729
39 -4.6499 -0.06397
40 -4.6190 -0.07082
41 -4.5535 -0.04896
42 -4.4370 -0.00948
43 -4.3310 -0.00099
44 -4.2485 -0.00011
45 -4.1826 -0.00001
46 -4.0763 -0.00000
47 -3.9606 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7509 2.00000
2 -16.5854 2.00000
3 -16.3711 2.00000
4 -16.3483 2.00000
5 -12.9943 2.00000
6 -11.7482 2.00000
7 -11.6454 2.00000
8 -11.5810 2.00000
9 -11.5497 2.00000
10 -10.9952 2.00000
11 -7.2846 2.00000
12 -7.1858 2.00000
13 -6.5778 2.00000
14 -6.5215 2.00000
15 -6.4280 2.00000
16 -6.3434 2.00000
17 -5.9829 2.00000
18 -5.6913 2.00000
19 -5.5841 2.00000
20 -5.3953 2.00121
21 -5.3506 2.00335
22 -5.1643 2.05670
23 -5.1549 2.06068
24 -5.1060 2.07059
25 -5.0699 2.05272
26 -5.0202 1.96049
27 -4.9606 1.70175
28 -4.9508 1.64232
29 -4.9189 1.42006
30 -4.9148 1.38856
31 -4.8996 1.26842
32 -4.8767 1.07828
33 -4.8599 0.93661
34 -4.8485 0.84093
35 -4.8245 0.64540
36 -4.8011 0.47137
37 -4.7631 0.23622
38 -4.7527 0.18419
39 -4.6726 -0.04442
40 -4.6313 -0.07028
41 -4.5726 -0.05756
42 -4.4326 -0.00875
43 -4.3314 -0.00100
44 -4.2453 -0.00010
45 -4.1776 -0.00001
46 -4.0799 -0.00000
47 -3.9506 -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
13.920 16.716 -0.000 0.001 0.000 0.001 -0.002 0.000
16.716 20.075 -0.000 0.001 0.000 0.001 -0.002 0.000
-0.000 -0.000 -7.355 0.002 0.001 -10.202 0.003 0.002
0.001 0.001 0.002 -7.356 0.005 0.003 -10.203 0.008
0.000 0.000 0.001 0.005 -7.338 0.002 0.008 -10.175
0.001 0.001 -10.202 0.003 0.002 -13.503 0.004 0.003
-0.002 -0.002 0.003 -10.203 0.008 0.004 -13.505 0.012
0.000 0.000 0.002 0.008 -10.175 0.003 0.012 -13.463
total augmentation occupancy for first ion, spin component: 1
2.804 -0.461 -0.070 0.242 -0.002 0.012 -0.033 -0.001
-0.461 0.186 0.091 -0.319 0.005 -0.012 0.032 -0.001
-0.070 0.091 1.094 -0.042 0.062 -0.048 0.028 -0.023
0.242 -0.319 -0.042 1.178 0.026 0.028 -0.091 0.009
-0.002 0.005 0.062 0.026 1.285 -0.023 0.009 -0.060
0.012 -0.012 -0.048 0.028 -0.023 0.003 -0.003 0.002
-0.033 0.032 0.028 -0.091 0.009 -0.003 0.009 -0.001
-0.001 -0.001 -0.023 0.009 -0.060 0.002 -0.001 0.004
------------------------ 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 -230.68328 91.95449 -321.37282 5.76346 -54.99218 6.78158
Hartree 361.41299 655.38367 275.82917 -3.78535 -55.36422 -3.36903
E(xc) -195.13981 -195.33586 -195.11907 -0.09989 -0.33938 -0.04261
Local -764.61377 -1375.93860 -584.53273 -7.57702 108.79915 -8.52448
n-local 165.62448 171.89904 164.16101 3.15435 4.65080 1.42829
augment -33.35907 -34.12067 -32.88484 -0.62957 -0.51070 -0.16016
Kinetic 665.01551 655.70169 661.35230 7.55437 4.43591 4.73157
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.2736576 -24.9869380 -27.0976907 4.3803473 6.6793798 0.8451618
in kB -19.4884530 -18.5340304 -20.0996786 3.2491172 4.9544217 0.6268977
external PRESSURE = -19.3740540 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
-----------------------------------------------------------------------------------------------
0.151E+02 0.323E+01 0.195E+02 -.145E+02 -.799E+00 -.283E+02 -.559E-01 -.367E+01 0.136E+02 0.232E-02 0.303E-02 -.101E-02
0.174E+02 0.208E+02 -.232E+02 -.155E+02 -.233E+02 0.257E+02 -.296E+01 0.403E+01 -.354E+01 0.175E-02 0.830E-03 0.139E-02
-.173E+02 -.134E+02 0.833E+01 0.167E+02 0.144E+02 -.795E+01 0.119E+01 -.165E+01 -.742E+00 -.494E-03 -.757E-03 -.257E-02
0.579E+00 -.143E+02 -.245E+02 0.933E-01 0.150E+02 0.263E+02 -.126E+01 -.949E+00 -.311E+01 0.750E-03 -.345E-02 -.294E-03
-.266E+02 0.449E+01 0.223E+02 0.228E+02 -.664E+01 -.205E+02 0.513E+01 0.310E+01 -.280E+01 -.662E-03 -.220E-02 -.878E-04
-.235E+02 -.411E+01 -.166E+02 0.250E+02 0.482E+01 0.174E+02 -.231E+01 -.108E+01 -.113E+01 -.150E-03 -.225E-02 0.227E-02
-.298E+02 0.168E+01 -.441E+02 0.302E+02 -.226E+01 0.473E+02 -.171E+01 0.708E+00 -.533E+01 0.180E-02 0.116E-02 0.447E-03
0.373E+02 0.257E+02 0.166E+02 -.394E+02 -.289E+02 -.134E+02 -.167E+01 -.301E+01 -.788E+01 0.566E-03 -.597E-03 -.236E-03
0.208E+02 -.100E+02 0.194E+02 -.234E+02 0.126E+02 -.181E+02 0.457E+01 -.462E+01 -.210E+01 0.228E-02 0.287E-02 -.173E-02
-.730E+01 0.821E+01 0.243E+02 0.790E+01 -.836E+01 -.244E+02 -.832E+00 0.278E+00 0.166E+00 -.173E-02 -.110E-02 -.351E-03
-.255E+01 0.454E+01 0.106E+02 0.219E+01 -.407E+01 -.103E+02 -.828E+00 0.134E+01 0.231E+00 -.432E-04 0.167E-02 -.415E-03
-.316E+01 -.163E+01 0.267E+01 0.310E+01 0.157E+01 -.258E+01 0.262E-02 0.142E-01 -.762E-02 -.174E-03 0.140E-02 -.742E-03
-.136E+02 -.313E+01 0.128E+02 0.129E+02 0.266E+01 -.121E+02 -.944E+00 -.659E+00 0.797E+00 -.372E-03 -.145E-02 -.443E-03
0.979E+01 -.341E+01 -.910E+01 -.989E+01 0.264E+01 0.855E+01 0.727E-02 -.687E-01 -.148E+00 -.616E-03 0.134E-02 0.820E-03
-.192E+01 0.391E+00 -.672E+00 0.180E+01 -.379E+00 0.992E+00 -.360E-01 0.437E-01 0.795E-01 0.440E-03 0.830E-03 0.726E-03
-.869E+01 -.117E+01 0.404E+01 0.840E+01 0.127E+01 -.404E+01 -.869E-01 0.109E+00 0.235E-01 0.176E-03 0.988E-03 -.604E-03
-.420E+01 -.589E+00 -.436E+01 0.450E+01 0.699E+00 0.434E+01 0.303E-01 -.212E-01 0.296E-01 0.343E-04 0.275E-03 0.356E-03
0.357E+01 0.192E+01 -.390E+01 -.337E+01 -.162E+01 0.380E+01 0.996E-02 0.652E-01 -.580E-02 -.724E-03 0.873E-03 0.940E-03
0.733E+01 -.149E+01 0.454E+01 -.676E+01 0.156E+01 -.378E+01 0.767E-01 -.654E-01 0.235E+00 0.346E-04 -.934E-03 0.262E-03
-.202E+01 -.178E+02 -.122E+02 0.739E+01 0.281E+02 0.180E+02 -.186E+01 -.376E+01 -.237E+01 0.368E-03 -.541E-03 -.162E-03
-.779E+00 -.402E+01 0.166E+01 0.848E+00 0.351E+01 -.190E+01 0.818E-01 -.144E+00 0.289E-01 0.144E-02 -.150E-02 -.289E-03
0.351E+01 -.313E+01 0.121E+02 -.337E+01 0.255E+01 -.114E+02 0.678E-01 -.138E+00 0.304E+00 0.138E-04 -.516E-03 -.575E-03
0.125E+02 0.119E+02 -.208E+02 -.116E+02 -.106E+02 0.188E+02 0.465E+00 0.565E+00 -.673E+00 0.784E-03 0.173E-02 -.241E-03
0.729E+01 -.306E+01 -.693E+01 -.700E+01 0.306E+01 0.689E+01 0.484E-01 -.794E-01 -.104E-01 0.361E-04 -.956E-03 0.305E-03
0.150E+02 -.318E+01 0.827E+01 -.143E+02 0.240E+01 -.676E+01 0.166E+00 -.133E+00 0.271E+00 -.103E-02 0.226E-02 -.767E-03
-.411E+01 -.214E+01 -.930E+00 0.374E+01 0.407E+00 0.100E+01 -.120E+00 -.305E+00 0.213E-01 -.332E-03 0.765E-03 0.777E-03
-.312E+01 0.430E+01 -.260E+01 0.325E+01 -.275E+01 0.261E+01 0.575E-01 0.358E+00 0.148E-01 -.231E-03 0.736E-03 0.812E-03
0.400E+01 0.379E+01 0.917E+01 -.435E+01 -.290E+01 -.888E+01 -.337E-01 0.131E+00 0.879E-01 0.111E-05 0.235E-03 -.698E-03
-.273E+01 0.534E+01 0.774E+01 0.259E+01 -.464E+01 -.724E+01 -.274E-01 0.544E-01 0.448E-01 0.682E-03 -.216E-02 -.145E-02
-----------------------------------------------------------------------------------------------
0.281E+01 0.958E+01 0.139E+02 0.102E-13 0.888E-14 0.258E-13 -.282E+01 -.957E+01 -.139E+02 0.693E-02 0.258E-02 -.356E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.15687 11.77349 7.69935 0.522711 -1.229743 4.755821
14.41119 7.86925 9.37538 -1.063691 1.494665 -1.108985
7.13951 4.96754 5.22157 0.585480 -0.717443 -0.361798
1.28713 3.77171 9.25973 -0.591438 -0.351272 -1.216436
3.78722 0.73235 5.89775 1.382322 0.946506 -1.011221
6.51561 1.44511 10.03791 -0.775095 -0.374897 -0.340695
2.86404 0.12995 9.80091 -1.263751 0.121494 -2.161223
11.94675 1.40054 7.02409 -3.733627 -6.185422 -4.712505
0.41734 9.12349 3.96886 1.901680 -2.014557 -0.848753
2.15925 5.32870 4.67557 -0.230568 0.126533 0.061947
1.36557 7.50355 3.66793 -1.193106 1.800953 0.508954
7.61172 7.86960 2.11117 -0.053923 -0.041604 0.085587
5.13294 1.61883 4.78129 -1.623849 -1.125163 1.466355
12.63943 10.75289 9.75377 -0.102072 -0.842103 -0.692112
1.70913 9.66553 0.70495 -0.160960 0.055634 0.400636
4.11713 8.93118 4.06434 -0.382901 0.209976 0.015439
4.47850 6.61527 8.84791 0.322696 0.088103 0.011313
10.09378 9.09561 9.99878 0.207463 0.370703 -0.109274
14.94626 3.80927 6.43203 0.649799 0.006849 0.991251
12.44737 2.37679 7.61991 3.509730 6.506075 3.468840
10.02607 3.78127 5.57518 0.152946 -0.658035 -0.210907
11.74353 2.20055 4.43709 0.201862 -0.717331 0.995826
0.45521 10.87871 9.02311 1.379193 1.875782 -2.759233
12.28768 4.22218 9.34662 0.336500 -0.073740 -0.047853
13.29688 9.36611 8.26346 0.876614 -0.907454 1.777922
7.44587 9.76678 8.87462 -0.492123 -2.037427 0.094813
6.86329 7.91640 8.83923 0.185198 1.912792 0.034915
12.78809 0.11611 4.20094 -0.379656 1.012095 0.376282
8.34593 2.46033 3.77348 -0.167434 0.748031 0.535096
-----------------------------------------------------------------------------------
total drift: -0.003728 0.013645 -0.011851
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.0612718764 eV
energy without entropy= -38.7409722060 energy(sigma->0) = -38.95450532
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.123 1.595 0.001 2.719
2 1.137 1.567 0.000 2.705
3 1.142 1.560 0.000 2.701
4 0.959 0.423 0.001 1.383
5 0.947 0.446 0.010 1.403
6 0.948 0.468 0.000 1.417
7 0.938 0.446 0.004 1.388
8 0.922 0.658 0.059 1.640
9 0.938 0.461 0.009 1.408
10 1.324 2.525 0.000 3.849
11 0.112 0.000 0.000 0.112
12 0.097 0.000 0.000 0.097
13 0.116 0.000 0.000 0.116
14 0.094 0.000 0.000 0.094
15 0.100 0.000 0.000 0.100
16 0.098 0.000 0.000 0.098
17 0.098 0.000 0.000 0.098
18 0.094 0.000 0.000 0.094
19 0.096 0.000 0.000 0.096
20 0.189 0.001 0.000 0.190
21 0.093 0.000 0.000 0.093
22 0.092 0.000 0.000 0.092
23 0.094 0.000 0.000 0.094
24 0.100 0.000 0.000 0.100
25 0.088 0.000 0.000 0.088
26 0.094 0.000 0.000 0.094
27 0.088 0.000 0.000 0.088
28 0.097 0.000 0.000 0.097
29 0.093 0.000 0.000 0.093
--------------------------------------------------
tot 12.31 10.15 0.08 22.54
total amount of memory used by VASP MPI-rank0 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. 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): 39.098
User time (sec): 37.312
System time (sec): 1.786
Elapsed time (sec): 39.216
Maximum memory used (kb): 1227952.
Average memory used (kb): N/A
Minor page faults: 205978
Major page faults: 0
Voluntary context switches: 505