./iterations/neb1_max2_image01_iter120_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 23:38:52
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 0.075 0.982 0.642-
2 0.963 0.654 0.780-
3 0.485 0.403 0.435-
4 0.078 0.319 0.778-
5 0.251 0.062 0.491-
6 0.433 0.122 0.837-
7 0.197 0.006 0.816-
8 0.798 0.116 0.585- 20 1.24
9 0.030 0.759 0.330-
10 0.127 0.468 0.388-
11 0.085 0.627 0.311-
12 0.504 0.658 0.173-
13 0.341 0.136 0.398-
14 0.840 0.897 0.813-
15 0.112 0.806 0.058-
16 0.272 0.745 0.339-
17 0.297 0.552 0.738-
18 0.672 0.759 0.834-
19 0.988 0.322 0.534-
20 0.832 0.196 0.636- 8 1.24
21 0.676 0.313 0.463-
22 0.785 0.183 0.370-
23 0.032 0.905 0.752-
24 0.821 0.351 0.779-
25 0.889 0.779 0.689-
26 0.498 0.813 0.740-
27 0.459 0.658 0.737-
28 0.859 0.004 0.348-
29 0.567 0.195 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)
0.074861430 0.982071140 0.641826240
0.962995000 0.654225870 0.779855090
0.484981980 0.402889260 0.435158520
0.077918160 0.319286360 0.777602310
0.250786170 0.062142780 0.491470580
0.432672960 0.121926360 0.837051650
0.197394990 0.006361380 0.815628490
0.798197920 0.115854710 0.585332810
0.030313950 0.759005620 0.330126570
0.126779900 0.467624010 0.387751700
0.085206810 0.627063340 0.310605080
0.503948070 0.657832410 0.173304750
0.340672210 0.135929500 0.398278140
0.840253320 0.896993000 0.813223930
0.112009590 0.806215620 0.058168820
0.272374450 0.745105980 0.338543420
0.296778380 0.551882360 0.737732180
0.671574870 0.758821590 0.833606930
0.988379460 0.322403550 0.534476690
0.831873200 0.195520500 0.635533620
0.675557760 0.313155400 0.462974610
0.784566990 0.182624560 0.369581370
0.032432560 0.905497190 0.752100980
0.821012910 0.351238230 0.779126210
0.888864090 0.779135680 0.688640020
0.497817540 0.812695720 0.739513520
0.459058690 0.658476290 0.736765390
0.858540260 0.003502910 0.348190540
0.567470130 0.195255380 0.314241810
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)
0.07486143 0.98207114 0.64182624
0.96299500 0.65422587 0.77985509
0.48498198 0.40288926 0.43515852
0.07791816 0.31928636 0.77760231
0.25078617 0.06214278 0.49147058
0.43267296 0.12192636 0.83705165
0.19739499 0.00636138 0.81562849
0.79819792 0.11585471 0.58533281
0.03031395 0.75900562 0.33012657
0.12677990 0.46762401 0.38775170
0.08520681 0.62706334 0.31060508
0.50394807 0.65783241 0.17330475
0.34067221 0.13592950 0.39827814
0.84025332 0.89699300 0.81322393
0.11200959 0.80621562 0.05816882
0.27237445 0.74510598 0.33854342
0.29677838 0.55188236 0.73773218
0.67157487 0.75882159 0.83360693
0.98837946 0.32240355 0.53447669
0.83187320 0.19552050 0.63553362
0.67555776 0.31315540 0.46297461
0.78456699 0.18262456 0.36958137
0.03243256 0.90549719 0.75210098
0.82101291 0.35123823 0.77912621
0.88886409 0.77913568 0.68864002
0.49781754 0.81269572 0.73951352
0.45905869 0.65847629 0.73676539
0.85854026 0.00350291 0.34819054
0.56747013 0.19525538 0.31424181
position of ions in cartesian coordinates (Angst):
1.12292145 11.78485368 7.70191488
14.44492500 7.85071044 9.35826108
7.27472970 4.83467112 5.22190224
1.16877240 3.83143632 9.33122772
3.76179255 0.74571336 5.89764696
6.49009440 1.46311632 10.04461980
2.96092485 0.07633656 9.78754188
11.97296880 1.39025652 7.02399372
0.45470925 9.10806744 3.96151884
1.90169850 5.61148812 4.65302040
1.27810215 7.52476008 3.72726096
7.55922105 7.89398892 2.07965700
5.11008315 1.63115400 4.77933768
12.60379980 10.76391600 9.75868716
1.68014385 9.67458744 0.69802584
4.08561675 8.94127176 4.06252104
4.45167570 6.62258832 8.85278616
10.07362305 9.10585908 10.00328316
14.82569190 3.86884260 6.41372028
12.47809800 2.34624600 7.62640344
10.13336640 3.75786480 5.55569532
11.76850485 2.19149472 4.43497644
0.48648840 10.86596628 9.02521176
12.31519365 4.21485876 9.34951452
13.33296135 9.34962816 8.26368024
7.46726310 9.75234864 8.87416224
6.88588035 7.90171548 8.84118468
12.87810390 0.04203492 4.17828648
8.51205195 2.34306456 3.77090172
--------------------------------------------------------------------------------------------------------
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 411352. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3185. 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 2428
Maximum index for augmentation-charges 4337 (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) : 0.2848808E+03 (-0.1424432E+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 = -455.61433843
-Hartree energ DENC = -1269.17233129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.60739662
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.02778466
eigenvalues EBANDS = -228.63313883
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 284.88075428 eV
energy without entropy = 284.85296962 energy(sigma->0) = 284.87149272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2537244E+03 (-0.2454733E+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 = -455.61433843
-Hartree energ DENC = -1269.17233129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.60739662
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01965992
eigenvalues EBANDS = -482.31010735
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 31.15634117 eV
energy without entropy = 31.17600109 energy(sigma->0) = 31.16289448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.7395764E+02 (-0.6342831E+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 = -455.61433843
-Hartree energ DENC = -1269.17233129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.60739662
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.06101546
eigenvalues EBANDS = -556.34842637
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.80130246 eV
energy without entropy = -42.86231792 energy(sigma->0) = -42.82164095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1443188E+02 (-0.1086959E+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 = -455.61433843
-Hartree energ DENC = -1269.17233129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.60739662
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.18351025
eigenvalues EBANDS = -570.53578184
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.23318364 eV
energy without entropy = -57.04967340 energy(sigma->0) = -57.17201356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.1631445E+01 (-0.1536528E+01)
number of electron 63.9999952 magnetization
augmentation part 0.7900224 magnetization
Broyden mixing:
rms(total) = 0.26076E+01 rms(broyden)= 0.26063E+01
rms(prec ) = 0.37058E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1269.17233129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.60739662
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.17496405
eigenvalues EBANDS = -572.17577317
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.86462878 eV
energy without entropy = -58.68966473 energy(sigma->0) = -58.80630743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5617064E+02 (-0.6609231E+02)
number of electron 63.9999993 magnetization
augmentation part -2.1253084 magnetization
Broyden mixing:
rms(total) = 0.47486E+01 rms(broyden)= 0.47459E+01
rms(prec ) = 0.64477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3406
0.3406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1414.61303254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.72618570
PAW double counting = 1869.51526077 -1770.26995353
entropy T*S EENTRO = -0.00892759
eigenvalues EBANDS = -490.41645407
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.03526825 eV
energy without entropy = -115.02634066 energy(sigma->0) = -115.03229239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.6172819E+02 (-0.6469632E+01)
number of electron 63.9999998 magnetization
augmentation part -1.0866171 magnetization
Broyden mixing:
rms(total) = 0.27425E+01 rms(broyden)= 0.27415E+01
rms(prec ) = 0.37388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2512
0.2512 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1314.91626533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.10475437
PAW double counting = 1732.91754734 -1632.96771106
entropy T*S EENTRO = 0.07023218
eigenvalues EBANDS = -524.54728400
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.30707349 eV
energy without entropy = -53.37730567 energy(sigma->0) = -53.33048421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.6861367E+01 (-0.3220655E+01)
number of electron 63.9999982 magnetization
augmentation part -0.8755133 magnetization
Broyden mixing:
rms(total) = 0.24180E+01 rms(broyden)= 0.24176E+01
rms(prec ) = 0.33223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3090
0.3693 0.2788 0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1309.84914761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.81462622
PAW double counting = 1728.81093302 -1628.81652693
entropy T*S EENTRO = 0.05165875
eigenvalues EBANDS = -522.48890342
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.44570696 eV
energy without entropy = -46.49736571 energy(sigma->0) = -46.46292655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.2984126E+01 (-0.5544688E+00)
number of electron 63.9999980 magnetization
augmentation part -1.1642824 magnetization
Broyden mixing:
rms(total) = 0.22978E+01 rms(broyden)= 0.22973E+01
rms(prec ) = 0.31486E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3432
0.3852 0.3852 0.3013 0.3013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1312.78415660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.93626251
PAW double counting = 1710.94792745 -1610.99705293
entropy T*S EENTRO = -0.04149489
eigenvalues EBANDS = -516.55471977
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.46158122 eV
energy without entropy = -43.42008634 energy(sigma->0) = -43.44774959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1150109E+01 (-0.3832198E+01)
number of electron 63.9999980 magnetization
augmentation part -1.0872234 magnetization
Broyden mixing:
rms(total) = 0.29388E+01 rms(broyden)= 0.29364E+01
rms(prec ) = 0.39770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3529
0.4658 0.4658 0.3049 0.3049 0.2231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1304.71466816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.48896838
PAW double counting = 1662.44805285 -1562.43297795
entropy T*S EENTRO = -0.03042669
eigenvalues EBANDS = -523.10207358
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.31147214 eV
energy without entropy = -42.28104545 energy(sigma->0) = -42.30132991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1872490E+01 (-0.1909262E+01)
number of electron 63.9999971 magnetization
augmentation part -0.6276156 magnetization
Broyden mixing:
rms(total) = 0.28283E+01 rms(broyden)= 0.28268E+01
rms(prec ) = 0.39069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3538
0.5797 0.5797 0.2920 0.2920 0.1898 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1292.61580614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.89518316
PAW double counting = 1632.18800046 -1532.01341379
entropy T*S EENTRO = -0.04061750
eigenvalues EBANDS = -536.62896163
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.18396244 eV
energy without entropy = -44.14334494 energy(sigma->0) = -44.17042327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) : 0.4528424E+00 (-0.1173282E+01)
number of electron 63.9999966 magnetization
augmentation part 0.1729478 magnetization
Broyden mixing:
rms(total) = 0.21351E+01 rms(broyden)= 0.21336E+01
rms(prec ) = 0.29913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3713
0.9397 0.2857 0.2857 0.3324 0.3324 0.2438 0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1287.56064321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.42383016
PAW double counting = 1648.58077026 -1548.36865701
entropy T*S EENTRO = -0.05297103
eigenvalues EBANDS = -540.78510222
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.73112004 eV
energy without entropy = -43.67814901 energy(sigma->0) = -43.71346303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1577850E+01 (-0.7801328E+00)
number of electron 63.9999974 magnetization
augmentation part -0.6910828 magnetization
Broyden mixing:
rms(total) = 0.30358E+01 rms(broyden)= 0.30348E+01
rms(prec ) = 0.41044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3776
1.1461 0.3140 0.3140 0.3435 0.3096 0.3096 0.1420 0.1420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1295.91070284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.75275828
PAW double counting = 1674.61749672 -1574.46894081
entropy T*S EENTRO = 0.02626549
eigenvalues EBANDS = -531.20179991
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.15327007 eV
energy without entropy = -42.17953556 energy(sigma->0) = -42.16202524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) : 0.1591956E+01 (-0.4022657E+00)
number of electron 63.9999965 magnetization
augmentation part -0.2554140 magnetization
Broyden mixing:
rms(total) = 0.15561E+01 rms(broyden)= 0.15524E+01
rms(prec ) = 0.21878E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3647
1.2617 0.3265 0.3265 0.3627 0.3627 0.2428 0.1724 0.1724 0.0545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1296.90013267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.74200183
PAW double counting = 1691.22676108 -1591.06274539
entropy T*S EENTRO = -0.21640105
eigenvalues EBANDS = -528.38245058
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.56131378 eV
energy without entropy = -40.34491273 energy(sigma->0) = -40.48918009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.6323415E+00 (-0.4511158E+00)
number of electron 63.9999946 magnetization
augmentation part -0.9663344 magnetization
Broyden mixing:
rms(total) = 0.19556E+01 rms(broyden)= 0.19532E+01
rms(prec ) = 0.26589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3536
1.3158 0.3313 0.3313 0.3801 0.3801 0.2524 0.2524 0.1237 0.1237 0.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1302.14279913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.87322421
PAW double counting = 1715.75534085 -1615.63999700
entropy T*S EENTRO = -0.03565636
eigenvalues EBANDS = -522.77073787
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.92897231 eV
energy without entropy = -39.89331595 energy(sigma->0) = -39.91708685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7102440E+00 (-0.5906143E+00)
number of electron 63.9999976 magnetization
augmentation part -0.8634134 magnetization
Broyden mixing:
rms(total) = 0.20496E+01 rms(broyden)= 0.20469E+01
rms(prec ) = 0.28340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3897
1.4962 0.7086 0.3196 0.3196 0.3528 0.3025 0.3025 0.1622 0.1622 0.1179
0.0428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1303.40807298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.89465328
PAW double counting = 1737.80841785 -1637.69390450
entropy T*S EENTRO = 0.04536582
eigenvalues EBANDS = -522.31732872
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.63921626 eV
energy without entropy = -40.68458208 energy(sigma->0) = -40.65433820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.1030158E+01 (-0.3568229E+00)
number of electron 63.9999957 magnetization
augmentation part -0.2909936 magnetization
Broyden mixing:
rms(total) = 0.11658E+01 rms(broyden)= 0.11636E+01
rms(prec ) = 0.16290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3863
1.5994 0.7822 0.3195 0.3195 0.3875 0.3047 0.3047 0.1686 0.1686 0.1463
0.0920 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1298.07298222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.51450513
PAW double counting = 1723.59411134 -1623.42796623
entropy T*S EENTRO = -0.12478770
eigenvalues EBANDS = -526.12359165
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.60905832 eV
energy without entropy = -39.48427062 energy(sigma->0) = -39.56746242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) : 0.2550631E+00 (-0.1244146E+00)
number of electron 63.9999970 magnetization
augmentation part -0.4700696 magnetization
Broyden mixing:
rms(total) = 0.99746E+00 rms(broyden)= 0.99688E+00
rms(prec ) = 0.13506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3866
1.6953 0.8624 0.3211 0.3211 0.4073 0.3092 0.3092 0.2095 0.1577 0.1577
0.1257 0.1072 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1298.76242614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.43559832
PAW double counting = 1725.99194891 -1625.83428886
entropy T*S EENTRO = -0.15835164
eigenvalues EBANDS = -525.05812879
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.35399519 eV
energy without entropy = -39.19564355 energy(sigma->0) = -39.30121131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1298795E+00 (-0.7194000E-01)
number of electron 63.9999962 magnetization
augmentation part -0.4700933 magnetization
Broyden mixing:
rms(total) = 0.78023E+00 rms(broyden)= 0.77982E+00
rms(prec ) = 0.10441E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3851
1.6547 0.9566 0.3225 0.3225 0.3986 0.3986 0.3026 0.3026 0.1622 0.1622
0.1691 0.1063 0.0908 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1298.59315016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.37679206
PAW double counting = 1725.35848199 -1625.20284677
entropy T*S EENTRO = -0.22105044
eigenvalues EBANDS = -524.97399538
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.22411570 eV
energy without entropy = -39.00306526 energy(sigma->0) = -39.15043222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1147806E+00 (-0.4583574E-01)
number of electron 63.9999963 magnetization
augmentation part -0.2853785 magnetization
Broyden mixing:
rms(total) = 0.87799E+00 rms(broyden)= 0.87766E+00
rms(prec ) = 0.12061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4039
1.8494 0.9067 0.3228 0.3228 0.4529 0.4306 0.4306 0.3057 0.3057 0.1629
0.1629 0.1581 0.1024 0.1024 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1296.91988092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.22335592
PAW double counting = 1722.25850936 -1622.09144964
entropy T*S EENTRO = -0.18213627
eigenvalues EBANDS = -526.65894774
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.33889629 eV
energy without entropy = -39.15676003 energy(sigma->0) = -39.27818420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.8792940E-01 (-0.4351160E-01)
number of electron 63.9999960 magnetization
augmentation part -0.3463038 magnetization
Broyden mixing:
rms(total) = 0.84253E+00 rms(broyden)= 0.84163E+00
rms(prec ) = 0.11627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4082
1.9364 0.7981 0.6090 0.6090 0.3229 0.3229 0.4394 0.3055 0.3055 0.2024
0.1568 0.1568 0.1279 0.0978 0.0978 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1297.18113165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.17431753
PAW double counting = 1717.85652021 -1617.69386068
entropy T*S EENTRO = -0.20272878
eigenvalues EBANDS = -526.23573651
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.25096689 eV
energy without entropy = -39.04823810 energy(sigma->0) = -39.18339063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.1202548E+00 (-0.3982948E-01)
number of electron 63.9999956 magnetization
augmentation part -0.4295731 magnetization
Broyden mixing:
rms(total) = 0.54186E+00 rms(broyden)= 0.54140E+00
rms(prec ) = 0.73367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4361
1.9983 1.0785 0.7697 0.7697 0.3228 0.3228 0.4313 0.3129 0.3129 0.2423
0.1580 0.1580 0.1647 0.1289 0.1003 0.1003 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1297.50086787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.20996318
PAW double counting = 1720.70062023 -1620.53649815
entropy T*S EENTRO = -0.25398957
eigenvalues EBANDS = -525.78159296
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.13071213 eV
energy without entropy = -38.87672256 energy(sigma->0) = -39.04604894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.1125306E+00 (-0.3029792E-01)
number of electron 63.9999959 magnetization
augmentation part -0.4822931 magnetization
Broyden mixing:
rms(total) = 0.10275E+01 rms(broyden)= 0.10268E+01
rms(prec ) = 0.14286E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4376
2.0799 1.5654 0.6351 0.4824 0.4824 0.3226 0.3226 0.3151 0.3151 0.2647
0.2647 0.1593 0.1593 0.1444 0.1205 0.0999 0.0999 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1297.19062589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.10499685
PAW double counting = 1720.93054657 -1620.76707597
entropy T*S EENTRO = -0.19869196
eigenvalues EBANDS = -526.15404538
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.24324278 eV
energy without entropy = -39.04455082 energy(sigma->0) = -39.17701213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.1342981E+00 (-0.8278603E-01)
number of electron 63.9999966 magnetization
augmentation part -0.5014517 magnetization
Broyden mixing:
rms(total) = 0.34450E+00 rms(broyden)= 0.34241E+00
rms(prec ) = 0.47402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4373
2.0913 1.6593 0.5821 0.5821 0.5085 0.3227 0.3227 0.3101 0.3101 0.3530
0.2548 0.2044 0.1555 0.1555 0.1268 0.1268 0.1002 0.1002 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1296.93414344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.03470236
PAW double counting = 1715.61179814 -1615.45408401
entropy T*S EENTRO = -0.29504193
eigenvalues EBANDS = -526.10382882
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.10894469 eV
energy without entropy = -38.81390276 energy(sigma->0) = -39.01059738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.1291828E-01 (-0.2984295E-02)
number of electron 63.9999969 magnetization
augmentation part -0.5338080 magnetization
Broyden mixing:
rms(total) = 0.23753E+00 rms(broyden)= 0.23731E+00
rms(prec ) = 0.32950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4387
2.1082 1.6240 0.7225 0.7225 0.3227 0.3227 0.3715 0.3715 0.3095 0.3095
0.3101 0.2370 0.2281 0.1568 0.1568 0.1342 0.1234 0.1001 0.1001 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1296.92753342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.99169580
PAW double counting = 1715.12569844 -1614.96741131
entropy T*S EENTRO = -0.30779468
eigenvalues EBANDS = -526.06817082
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.12186297 eV
energy without entropy = -38.81406829 energy(sigma->0) = -39.01926475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2605260E-01 (-0.2799745E-02)
number of electron 63.9999967 magnetization
augmentation part -0.4733653 magnetization
Broyden mixing:
rms(total) = 0.41455E+00 rms(broyden)= 0.41447E+00
rms(prec ) = 0.57937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4624
2.0226 1.8089 0.9355 0.9355 0.3227 0.3227 0.3997 0.3997 0.3148 0.3148
0.3834 0.3460 0.2385 0.1569 0.1569 0.1583 0.1258 0.1258 0.1001 0.1001
0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1296.50648594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.96086203
PAW double counting = 1713.20863886 -1613.04491318
entropy T*S EENTRO = -0.28217934
eigenvalues EBANDS = -526.51549100
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14791557 eV
energy without entropy = -38.86573623 energy(sigma->0) = -39.05385579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) : 0.2520358E-01 (-0.8108284E-02)
number of electron 63.9999971 magnetization
augmentation part -0.5503879 magnetization
Broyden mixing:
rms(total) = 0.92100E-01 rms(broyden)= 0.90871E-01
rms(prec ) = 0.12640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4756
2.0845 2.0845 0.9818 0.9818 0.3227 0.3227 0.4982 0.4302 0.4302 0.3130
0.3130 0.2897 0.2429 0.2079 0.1569 0.1569 0.1531 0.1254 0.1254 0.1001
0.1001 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1296.64450144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.93189304
PAW double counting = 1713.06258361 -1612.89778161
entropy T*S EENTRO = -0.30921857
eigenvalues EBANDS = -526.29734002
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.12271199 eV
energy without entropy = -38.81349342 energy(sigma->0) = -39.01963913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1820949E-01 (-0.4210371E-02)
number of electron 63.9999973 magnetization
augmentation part -0.6225093 magnetization
Broyden mixing:
rms(total) = 0.23225E+00 rms(broyden)= 0.23202E+00
rms(prec ) = 0.31348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4911
2.1828 2.1828 1.0504 1.0504 0.5947 0.5059 0.5059 0.3227 0.3227 0.3132
0.3132 0.3192 0.2489 0.2489 0.1569 0.1569 0.1625 0.1625 0.1259 0.1259
0.1001 0.1001 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1296.85783879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.91728884
PAW double counting = 1712.36673964 -1612.20437595
entropy T*S EENTRO = -0.31657476
eigenvalues EBANDS = -526.07781345
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14092148 eV
energy without entropy = -38.82434672 energy(sigma->0) = -39.03539656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2823015E-02 (-0.2216739E-02)
number of electron 63.9999972 magnetization
augmentation part -0.6283447 magnetization
Broyden mixing:
rms(total) = 0.23630E+00 rms(broyden)= 0.23612E+00
rms(prec ) = 0.32682E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5057
2.2136 2.2136 1.0624 1.0624 0.8619 0.6698 0.3227 0.3227 0.3990 0.3990
0.3140 0.3140 0.3598 0.2490 0.2490 0.1569 0.1569 0.0426 0.1576 0.1576
0.1001 0.1001 0.1255 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1296.89108494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.90907131
PAW double counting = 1712.76113625 -1612.59721782
entropy T*S EENTRO = -0.30746092
eigenvalues EBANDS = -526.04984136
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14374449 eV
energy without entropy = -38.83628357 energy(sigma->0) = -39.04125752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2870562E-02 (-0.7399330E-02)
number of electron 63.9999967 magnetization
augmentation part -0.5208901 magnetization
Broyden mixing:
rms(total) = 0.30982E+00 rms(broyden)= 0.30957E+00
rms(prec ) = 0.42175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5244
2.3829 2.3829 1.2409 1.0344 1.0344 0.5528 0.3227 0.3227 0.4610 0.4610
0.3138 0.3138 0.3422 0.3006 0.2600 0.2600 0.1569 0.1569 0.0426 0.1580
0.1580 0.1001 0.1001 0.1255 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1296.33711762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.87393668
PAW double counting = 1712.03203806 -1611.85857612
entropy T*S EENTRO = -0.27938441
eigenvalues EBANDS = -526.60916463
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14661505 eV
energy without entropy = -38.86723064 energy(sigma->0) = -39.05348691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) : 0.7475937E-02 (-0.1857399E-02)
number of electron 63.9999969 magnetization
augmentation part -0.5383076 magnetization
Broyden mixing:
rms(total) = 0.83884E-01 rms(broyden)= 0.83612E-01
rms(prec ) = 0.11210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5272
2.4714 2.4714 1.1179 1.1179 1.0580 0.6206 0.3227 0.3227 0.4742 0.4742
0.3137 0.3137 0.3476 0.3476 0.2742 0.2742 0.2636 0.1569 0.1569 0.0426
0.1576 0.1576 0.1001 0.1001 0.1255 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1296.28756388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86377581
PAW double counting = 1711.31945816 -1611.14666735
entropy T*S EENTRO = -0.30272408
eigenvalues EBANDS = -526.61707079
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.13913911 eV
energy without entropy = -38.83641503 energy(sigma->0) = -39.03823109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.3803086E-02 (-0.6272630E-03)
number of electron 63.9999969 magnetization
augmentation part -0.5620530 magnetization
Broyden mixing:
rms(total) = 0.40314E-01 rms(broyden)= 0.40073E-01
rms(prec ) = 0.53767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5811
3.3326 2.3310 1.6688 0.9795 0.9795 0.7196 0.7196 0.3227 0.3227 0.4991
0.4991 0.3138 0.3138 0.3786 0.3786 0.2739 0.2670 0.2670 0.1569 0.1569
0.0426 0.1577 0.1577 0.1001 0.1001 0.1255 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1296.36110107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86205810
PAW double counting = 1711.36583106 -1611.19520073
entropy T*S EENTRO = -0.31011686
eigenvalues EBANDS = -526.53606572
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14294220 eV
energy without entropy = -38.83282534 energy(sigma->0) = -39.03956992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.4362275E-02 (-0.6101640E-03)
number of electron 63.9999969 magnetization
augmentation part -0.5861101 magnetization
Broyden mixing:
rms(total) = 0.12311E+00 rms(broyden)= 0.12301E+00
rms(prec ) = 0.17095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5956
3.7461 2.3537 1.6254 1.0472 1.0058 1.0058 0.5862 0.3227 0.3227 0.4641
0.4641 0.4632 0.3138 0.3138 0.3571 0.3571 0.2724 0.2670 0.2670 0.1569
0.1569 0.0426 0.1577 0.1577 0.1001 0.1001 0.1255 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1296.48771306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86523567
PAW double counting = 1712.44891633 -1612.27847795
entropy T*S EENTRO = -0.30807806
eigenvalues EBANDS = -526.41884041
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14730448 eV
energy without entropy = -38.83922642 energy(sigma->0) = -39.04461179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) : 0.1796465E-02 (-0.1030069E-02)
number of electron 63.9999968 magnetization
augmentation part -0.5319214 magnetization
Broyden mixing:
rms(total) = 0.11607E+00 rms(broyden)= 0.11598E+00
rms(prec ) = 0.15725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6098
3.7205 2.3422 1.8582 1.0937 1.0400 1.0400 0.8407 0.3227 0.3227 0.5122
0.4784 0.4784 0.3902 0.3902 0.3138 0.3138 0.3237 0.2612 0.2612 0.2567
0.1569 0.1569 0.0426 0.1577 0.1577 0.1001 0.1001 0.1255 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1296.25530548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85380302
PAW double counting = 1712.27450712 -1612.10263785
entropy T*S EENTRO = -0.29614443
eigenvalues EBANDS = -526.65138339
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14550801 eV
energy without entropy = -38.84936358 energy(sigma->0) = -39.04679320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) : 0.9881277E-03 (-0.4031366E-03)
number of electron 63.9999968 magnetization
augmentation part -0.5470806 magnetization
Broyden mixing:
rms(total) = 0.29641E-01 rms(broyden)= 0.29454E-01
rms(prec ) = 0.40555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6314
3.9103 2.3050 2.0547 1.2653 1.2653 0.8399 0.8399 0.7324 0.3227 0.3227
0.4774 0.4774 0.4721 0.4001 0.4001 0.3138 0.3138 0.3210 0.2630 0.2630
0.2597 0.1569 0.1569 0.0426 0.1577 0.1577 0.1001 0.1001 0.1255 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1296.28733280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85647612
PAW double counting = 1712.43477484 -1612.26409715
entropy T*S EENTRO = -0.30572448
eigenvalues EBANDS = -526.61026941
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14451988 eV
energy without entropy = -38.83879540 energy(sigma->0) = -39.04261172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1552536E-02 (-0.5895864E-04)
number of electron 63.9999968 magnetization
augmentation part -0.5460774 magnetization
Broyden mixing:
rms(total) = 0.51700E-01 rms(broyden)= 0.51695E-01
rms(prec ) = 0.70878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6608
4.1460 2.1531 2.1531 2.0935 1.0227 1.0227 0.8293 0.8293 0.3227 0.3227
0.4738 0.4738 0.4912 0.4912 0.3987 0.3987 0.3138 0.3138 0.3295 0.2624
0.2624 0.2587 0.1569 0.1569 0.0426 0.1577 0.1577 0.1001 0.1001 0.1255
0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1296.29203376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85557041
PAW double counting = 1712.81744450 -1612.64708779
entropy T*S EENTRO = -0.30421541
eigenvalues EBANDS = -526.60740337
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14607242 eV
energy without entropy = -38.84185701 energy(sigma->0) = -39.04466728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1517401E-04 (-0.2716776E-03)
number of electron 63.9999969 magnetization
augmentation part -0.5592634 magnetization
Broyden mixing:
rms(total) = 0.29411E-01 rms(broyden)= 0.29271E-01
rms(prec ) = 0.39769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6737
4.2977 2.3656 2.3656 1.7685 1.0767 1.0767 0.8805 0.8805 0.3227 0.3227
0.5732 0.5732 0.4822 0.4822 0.4318 0.3976 0.3976 0.3138 0.3138 0.3300
0.2623 0.2623 0.2583 0.1569 0.1569 0.0426 0.1577 0.1577 0.1001 0.1001
0.1255 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1296.32580977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85586050
PAW double counting = 1712.83690360 -1612.66744165
entropy T*S EENTRO = -0.31045223
eigenvalues EBANDS = -526.56677070
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14605725 eV
energy without entropy = -38.83560502 energy(sigma->0) = -39.04257317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 379
total energy-change (2. order) :-0.3142124E-03 (-0.1458314E-04)
number of electron 63.9999969 magnetization
augmentation part -0.5565460 magnetization
Broyden mixing:
rms(total) = 0.31790E-01 rms(broyden)= 0.31780E-01
rms(prec ) = 0.43821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6933
4.2405 3.0341 2.1948 1.5479 1.3694 1.3694 0.8433 0.8433 0.6146 0.6146
0.3227 0.3227 0.4776 0.4776 0.5186 0.4399 0.3934 0.3934 0.3138 0.3138
0.3274 0.2623 0.2623 0.2584 0.1569 0.1569 0.0426 0.1577 0.1577 0.1001
0.1001 0.1255 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1296.31727213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85492281
PAW double counting = 1712.86553335 -1612.69569767
entropy T*S EENTRO = -0.30952803
eigenvalues EBANDS = -526.57598278
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14637146 eV
energy without entropy = -38.83684343 energy(sigma->0) = -39.04319545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.1285575E-03 (-0.1087963E-04)
number of electron 63.9999969 magnetization
augmentation part -0.5548143 magnetization
Broyden mixing:
rms(total) = 0.17398E-01 rms(broyden)= 0.17393E-01
rms(prec ) = 0.24030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7213
4.6964 3.2427 2.1890 1.5994 1.5994 1.2193 0.8871 0.8871 0.7684 0.7684
0.3227 0.3227 0.4763 0.4763 0.5080 0.5080 0.3968 0.3968 0.3138 0.3138
0.3985 0.3284 0.2623 0.2623 0.2584 0.0426 0.1569 0.1569 0.1577 0.1577
0.1001 0.1001 0.1255 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1296.32111040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85582844
PAW double counting = 1712.91080292 -1612.74070721
entropy T*S EENTRO = -0.30862313
eigenvalues EBANDS = -526.57408652
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14624290 eV
energy without entropy = -38.83761977 energy(sigma->0) = -39.04336852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 385
total energy-change (2. order) :-0.7373236E-04 (-0.1428260E-04)
number of electron 63.9999969 magnetization
augmentation part -0.5556722 magnetization
Broyden mixing:
rms(total) = 0.41083E-02 rms(broyden)= 0.40287E-02
rms(prec ) = 0.54837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7325
5.0686 3.0687 1.8929 1.8929 1.4365 1.4365 0.9086 0.9086 0.8654 0.8654
0.3227 0.3227 0.5930 0.5930 0.4769 0.4769 0.3138 0.3138 0.4266 0.4266
0.3954 0.3954 0.3289 0.2623 0.2623 0.2584 0.0426 0.1569 0.1569 0.1001
0.1001 0.1577 0.1577 0.1255 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1296.33219640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85690655
PAW double counting = 1712.94923850 -1612.77884335
entropy T*S EENTRO = -0.30843015
eigenvalues EBANDS = -526.56464478
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14631663 eV
energy without entropy = -38.83788648 energy(sigma->0) = -39.04350658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7560168E-04 (-0.4513822E-05)
number of electron 63.9999969 magnetization
augmentation part -0.5572601 magnetization
Broyden mixing:
rms(total) = 0.73763E-02 rms(broyden)= 0.73725E-02
rms(prec ) = 0.99543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7301
5.1262 3.0630 1.7126 1.7126 1.5740 1.5740 0.9741 0.9741 0.7861 0.7861
0.6881 0.6881 0.3227 0.3227 0.4764 0.4764 0.4878 0.4878 0.3138 0.3138
0.3962 0.3962 0.3961 0.3289 0.2623 0.2623 0.2584 0.0426 0.1569 0.1569
0.1001 0.1001 0.1577 0.1577 0.1255 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1296.33663203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85699800
PAW double counting = 1712.91283172 -1612.74240089
entropy T*S EENTRO = -0.30914190
eigenvalues EBANDS = -526.55970015
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14639223 eV
energy without entropy = -38.83725033 energy(sigma->0) = -39.04334493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 209
total energy-change (2. order) :-0.1969315E-05 (-0.9099007E-06)
number of electron 63.9999969 magnetization
augmentation part -0.5572601 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.61433843
-Hartree energ DENC = -1296.33599316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85696522
PAW double counting = 1712.88491505 -1612.71437692
entropy T*S EENTRO = -0.30871505
eigenvalues EBANDS = -526.56084234
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14639420 eV
energy without entropy = -38.83767916 energy(sigma->0) = -39.04348919
--------------------------------------------------------------------------------------------------------
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 -73.8339 2 -74.0409 3 -74.1404 4 -96.2524 5 -95.8712
6 -96.0770 7 -95.6007 8 -94.7797 9 -95.6464 10 -79.0462
11 -40.1013 12 -40.6812 13 -39.8710 14 -40.7667 15 -40.0423
16 -40.3161 17 -40.3536 18 -40.8803 19 -40.3839 20 -43.0084
21 -40.8510 22 -40.9104 23 -40.9017 24 -40.3125 25 -41.0032
26 -40.7890 27 -41.0464 28 -40.5601 29 -41.0187
E-fermi : -4.8723 XC(G=0): -3.1437 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.8003 2.00000
2 -16.5620 2.00000
3 -16.3728 2.00000
4 -16.3550 2.00000
5 -13.0224 2.00000
6 -11.7608 2.00000
7 -11.6639 2.00000
8 -11.6448 2.00000
9 -11.5829 2.00000
10 -11.0276 2.00000
11 -7.2546 2.00000
12 -7.1521 2.00000
13 -6.7745 2.00000
14 -6.5577 2.00000
15 -6.4423 2.00000
16 -6.3418 2.00000
17 -5.9996 2.00000
18 -5.6630 2.00000
19 -5.5423 2.00002
20 -5.3598 2.00305
21 -5.2878 2.01236
22 -5.2406 2.02579
23 -5.1841 2.04995
24 -5.0872 2.06243
25 -5.0550 2.02732
26 -5.0324 1.98017
27 -4.9954 1.85333
28 -4.9825 1.79343
29 -4.9387 1.52901
30 -4.9125 1.33212
31 -4.9019 1.24740
32 -4.8877 1.12959
33 -4.8597 0.89295
34 -4.8510 0.82051
35 -4.8232 0.59814
36 -4.8147 0.53373
37 -4.7735 0.26638
38 -4.7537 0.16623
39 -4.6543 -0.06424
40 -4.6184 -0.07034
41 -4.5193 -0.03162
42 -4.4204 -0.00634
43 -4.3397 -0.00108
44 -4.2630 -0.00014
45 -4.1803 -0.00001
46 -4.0176 -0.00000
47 -3.9697 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.8002 2.00000
2 -16.5619 2.00000
3 -16.3728 2.00000
4 -16.3550 2.00000
5 -13.0224 2.00000
6 -11.7608 2.00000
7 -11.6642 2.00000
8 -11.6445 2.00000
9 -11.5829 2.00000
10 -11.0275 2.00000
11 -7.2554 2.00000
12 -7.1524 2.00000
13 -6.7740 2.00000
14 -6.5567 2.00000
15 -6.4441 2.00000
16 -6.3396 2.00000
17 -6.0029 2.00000
18 -5.6579 2.00000
19 -5.5534 2.00002
20 -5.3440 2.00426
21 -5.3108 2.00819
22 -5.2181 2.03460
23 -5.1649 2.05853
24 -5.0887 2.06335
25 -5.0739 2.05189
26 -5.0219 1.95106
27 -5.0109 1.91465
28 -4.9486 1.59650
29 -4.9214 1.40192
30 -4.9125 1.33226
31 -4.9010 1.24016
32 -4.8756 1.02767
33 -4.8681 0.96397
34 -4.8553 0.85677
35 -4.8368 0.70428
36 -4.8136 0.52589
37 -4.7726 0.26130
38 -4.7586 0.18926
39 -4.6722 -0.05036
40 -4.6334 -0.07062
41 -4.5400 -0.04050
42 -4.4141 -0.00560
43 -4.3407 -0.00111
44 -4.2600 -0.00013
45 -4.1764 -0.00001
46 -4.0195 -0.00000
47 -3.9711 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.8002 2.00000
2 -16.5619 2.00000
3 -16.3728 2.00000
4 -16.3550 2.00000
5 -13.0224 2.00000
6 -11.7606 2.00000
7 -11.6641 2.00000
8 -11.6449 2.00000
9 -11.5829 2.00000
10 -11.0276 2.00000
11 -7.2544 2.00000
12 -7.1522 2.00000
13 -6.7742 2.00000
14 -6.5574 2.00000
15 -6.4422 2.00000
16 -6.3411 2.00000
17 -5.9994 2.00000
18 -5.6647 2.00000
19 -5.5426 2.00002
20 -5.3607 2.00299
21 -5.2884 2.01222
22 -5.2178 2.03473
23 -5.1586 2.06115
24 -5.1302 2.06973
25 -5.0843 2.06055
26 -5.0353 1.98736
27 -4.9864 1.81236
28 -4.9570 1.65015
29 -4.9421 1.55229
30 -4.9316 1.47776
31 -4.9078 1.29509
32 -4.8881 1.13326
33 -4.8570 0.87085
34 -4.8388 0.72064
35 -4.8243 0.60619
36 -4.7930 0.38342
37 -4.7716 0.25578
38 -4.7542 0.16855
39 -4.6522 -0.06532
40 -4.6193 -0.07044
41 -4.5240 -0.03354
42 -4.4217 -0.00649
43 -4.3425 -0.00116
44 -4.2635 -0.00015
45 -4.1813 -0.00001
46 -4.0201 -0.00000
47 -3.9805 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.8001 2.00000
2 -16.5619 2.00000
3 -16.3728 2.00000
4 -16.3550 2.00000
5 -13.0224 2.00000
6 -11.7606 2.00000
7 -11.6644 2.00000
8 -11.6445 2.00000
9 -11.5829 2.00000
10 -11.0276 2.00000
11 -7.2552 2.00000
12 -7.1524 2.00000
13 -6.7737 2.00000
14 -6.5564 2.00000
15 -6.4440 2.00000
16 -6.3392 2.00000
17 -6.0027 2.00000
18 -5.6593 2.00000
19 -5.5539 2.00002
20 -5.3401 2.00462
21 -5.3094 2.00840
22 -5.1886 2.04788
23 -5.1618 2.05986
24 -5.1344 2.06890
25 -5.0841 2.06039
26 -5.0428 2.00448
27 -4.9707 1.73110
28 -4.9526 1.62239
29 -4.9273 1.44610
30 -4.9188 1.38145
31 -4.9026 1.25319
32 -4.8803 1.06740
33 -4.8602 0.89770
34 -4.8498 0.81054
35 -4.8313 0.66034
36 -4.8082 0.48663
37 -4.7654 0.22296
38 -4.7591 0.19131
39 -4.6703 -0.05227
40 -4.6337 -0.07059
41 -4.5436 -0.04212
42 -4.4144 -0.00563
43 -4.3435 -0.00119
44 -4.2604 -0.00013
45 -4.1772 -0.00001
46 -4.0237 -0.00000
47 -3.9684 -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
13.919 16.715 -0.000 0.001 0.000 0.001 -0.002 0.000
16.715 20.074 -0.000 0.001 0.000 0.001 -0.002 0.001
-0.000 -0.000 -7.352 0.002 0.000 -10.198 0.002 0.000
0.001 0.001 0.002 -7.355 0.002 0.002 -10.202 0.003
0.000 0.000 0.000 0.002 -7.338 0.000 0.003 -10.176
0.001 0.001 -10.198 0.002 0.000 -13.497 0.003 0.001
-0.002 -0.002 0.002 -10.202 0.003 0.003 -13.503 0.005
0.000 0.001 0.000 0.003 -10.176 0.001 0.005 -13.463
total augmentation occupancy for first ion, spin component: 1
2.799 -0.456 -0.081 0.237 -0.002 0.014 -0.031 -0.000
-0.456 0.182 0.104 -0.313 0.005 -0.013 0.031 -0.001
-0.081 0.104 1.112 -0.053 0.050 -0.049 0.031 -0.022
0.237 -0.313 -0.053 1.170 -0.006 0.031 -0.089 0.010
-0.002 0.005 0.050 -0.006 1.264 -0.022 0.010 -0.056
0.014 -0.013 -0.049 0.031 -0.022 0.003 -0.004 0.002
-0.031 0.031 0.031 -0.089 0.010 -0.004 0.009 -0.001
-0.000 -0.001 -0.022 0.010 -0.056 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 -242.70880 105.79703 -318.70469 2.99798 -57.88568 12.14528
Hartree 350.42577 663.22516 282.51093 -4.19411 -54.72745 -0.02634
E(xc) -195.23568 -195.45125 -195.27448 -0.10724 -0.40822 -0.04147
Local -742.98195 -1396.44785 -594.27681 -5.55012 110.26436 -15.81042
n-local 165.74331 172.21331 164.18990 3.23166 4.73429 1.74623
augment -33.36072 -34.20829 -32.82225 -0.62826 -0.43067 -0.21127
Kinetic 665.91977 654.96957 662.61972 8.48301 6.29549 3.06314
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.7290159 -24.4330301 -26.2884017 4.2329274 7.8421158 0.8651533
in kB -19.8262145 -18.1231699 -19.4993894 3.1397687 5.8168797 0.6417264
external PRESSURE = -19.1495913 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
-----------------------------------------------------------------------------------------------
0.142E+02 0.399E-01 0.178E+02 -.137E+02 0.278E+01 -.265E+02 -.148E-02 -.425E+01 0.133E+02 0.193E-02 0.525E-02 -.799E-02
0.174E+02 0.194E+02 -.239E+02 -.154E+02 -.220E+02 0.264E+02 -.305E+01 0.410E+01 -.361E+01 0.575E-02 -.467E-02 -.454E-02
-.126E+02 -.136E+02 0.869E+01 0.120E+02 0.146E+02 -.836E+01 0.134E+01 -.176E+01 -.669E+00 -.996E-02 0.218E-02 -.492E-02
-.549E+00 -.114E+02 -.240E+02 0.144E+01 0.118E+02 0.258E+02 -.159E+01 -.561E+00 -.289E+01 0.204E-02 -.125E-02 -.603E-02
-.263E+02 0.191E+01 0.225E+02 0.224E+02 -.400E+01 -.208E+02 0.531E+01 0.298E+01 -.265E+01 -.593E-02 0.247E-02 -.581E-02
-.234E+02 -.489E+01 -.165E+02 0.250E+02 0.564E+01 0.173E+02 -.249E+01 -.116E+01 -.114E+01 -.589E-03 -.111E-02 0.303E-02
-.300E+02 0.178E+01 -.413E+02 0.302E+02 -.253E+01 0.444E+02 -.131E+01 0.926E+00 -.510E+01 -.155E-02 0.111E-02 0.496E-03
0.383E+02 0.265E+02 0.172E+02 -.403E+02 -.296E+02 -.140E+02 -.193E+01 -.341E+01 -.818E+01 0.419E-02 0.195E-02 -.258E-02
0.215E+02 -.165E+02 0.202E+02 -.239E+02 0.188E+02 -.191E+02 0.399E+01 -.401E+01 -.179E+01 0.969E-02 -.140E-01 0.638E-03
-.110E+02 0.188E+02 0.206E+02 0.119E+02 -.199E+02 -.203E+02 -.120E+01 0.149E+01 -.372E+00 -.197E-02 0.911E-03 -.423E-02
-.178E+01 0.224E+01 0.125E+02 0.185E+01 -.256E+01 -.122E+02 -.872E+00 0.158E+01 0.221E+00 0.407E-02 -.112E-01 0.550E-02
-.296E+01 -.139E+01 0.238E+01 0.291E+01 0.135E+01 -.230E+01 0.107E-02 0.145E-01 -.844E-02 -.102E-02 0.131E-02 -.590E-03
-.131E+02 -.370E+01 0.128E+02 0.124E+02 0.323E+01 -.121E+02 -.942E+00 -.649E+00 0.794E+00 -.258E-02 -.269E-03 -.123E-02
0.963E+01 -.312E+01 -.895E+01 -.976E+01 0.239E+01 0.846E+01 0.120E-02 -.587E-01 -.136E+00 -.116E-02 0.243E-02 0.877E-03
-.194E+01 0.115E+00 -.549E+00 0.183E+01 -.119E+00 0.863E+00 -.316E-01 0.376E-01 0.830E-01 0.911E-03 -.189E-03 0.276E-02
-.952E+01 -.111E+01 0.402E+01 0.918E+01 0.121E+01 -.402E+01 -.980E-01 0.107E+00 0.218E-01 -.231E-02 -.259E-02 -.255E-03
-.449E+01 -.254E+00 -.402E+01 0.476E+01 0.353E+00 0.401E+01 0.285E-01 -.226E-01 0.294E-01 -.125E-02 -.260E-06 -.124E-02
0.353E+01 0.194E+01 -.392E+01 -.333E+01 -.162E+01 0.380E+01 0.102E-01 0.669E-01 -.750E-02 -.125E-02 0.532E-03 0.112E-02
0.637E+01 -.922E+00 0.436E+01 -.586E+01 0.101E+01 -.368E+01 0.680E-01 -.690E-01 0.211E+00 0.454E-02 0.267E-02 -.441E-02
-.209E+01 -.174E+02 -.125E+02 0.778E+01 0.280E+02 0.188E+02 -.194E+01 -.378E+01 -.246E+01 0.113E-02 0.151E-03 -.736E-03
-.514E+00 -.429E+01 0.176E+01 0.554E+00 0.378E+01 -.202E+01 0.806E-01 -.149E+00 0.300E-01 0.355E-02 -.158E-02 -.367E-03
0.326E+01 -.257E+01 0.123E+02 -.319E+01 0.212E+01 -.115E+02 0.507E-01 -.108E+00 0.313E+00 0.171E-02 -.821E-04 -.639E-03
0.116E+02 0.121E+02 -.215E+02 -.107E+02 -.108E+02 0.193E+02 0.439E+00 0.591E+00 -.710E+00 0.130E-02 0.281E-02 -.861E-03
0.778E+01 -.297E+01 -.699E+01 -.739E+01 0.297E+01 0.697E+01 0.644E-01 -.792E-01 -.666E-02 0.388E-03 -.145E-02 0.164E-05
0.153E+02 -.358E+01 0.791E+01 -.145E+02 0.272E+01 -.644E+01 0.174E+00 -.155E+00 0.264E+00 -.245E-02 0.433E-02 -.416E-02
-.394E+01 -.220E+01 -.815E+00 0.358E+01 0.426E+00 0.892E+00 -.118E+00 -.314E+00 0.222E-01 -.326E-03 -.269E-03 0.459E-03
-.292E+01 0.452E+01 -.239E+01 0.307E+01 -.293E+01 0.241E+01 0.608E-01 0.364E+00 0.140E-01 -.900E-03 0.461E-03 0.660E-03
0.428E+01 0.321E+01 0.897E+01 -.457E+01 -.247E+01 -.870E+01 -.222E-01 0.103E+00 0.780E-01 0.101E-02 0.583E-03 -.758E-03
-.194E+01 0.542E+01 0.774E+01 0.177E+01 -.473E+01 -.727E+01 -.318E-01 0.548E-01 0.426E-01 0.883E-03 -.269E-02 -.195E-02
-----------------------------------------------------------------------------------------------
0.401E+01 0.812E+01 0.143E+02 -.222E-14 0.187E-13 -.888E-14 -.401E+01 -.812E+01 -.143E+02 0.986E-02 -.122E-01 -.377E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12292 11.78485 7.70191 0.584911 -1.425734 4.610476
14.44492 7.85071 9.35826 -1.070604 1.508953 -1.117460
7.27473 4.83467 5.22190 0.668527 -0.763978 -0.340202
1.16877 3.83144 9.33123 -0.689081 -0.207453 -1.129143
3.76179 0.74571 5.89765 1.369326 0.897535 -0.988822
6.49009 1.46312 10.04462 -0.869299 -0.409179 -0.347514
2.96092 0.07634 9.78754 -1.104441 0.176289 -1.925598
11.97297 1.39026 7.02399 -3.952740 -6.514636 -5.047224
0.45471 9.10807 3.96152 1.611582 -1.698732 -0.670156
1.90170 5.61149 4.65302 -0.316727 0.424960 -0.073194
1.27810 7.52476 3.72726 -0.798635 1.248248 0.438826
7.55922 7.89399 2.07966 -0.048338 -0.026117 0.067959
5.11008 1.63115 4.77934 -1.614595 -1.112427 1.474599
12.60380 10.76392 9.75869 -0.134731 -0.788524 -0.628779
1.68014 9.67459 0.69803 -0.141265 0.033990 0.399615
4.08562 8.94127 4.06252 -0.440843 0.199264 0.014164
4.45168 6.62259 8.85279 0.299660 0.077542 0.015975
10.07362 9.10586 10.00328 0.213223 0.389447 -0.121902
14.82569 3.86884 6.41372 0.582527 0.022033 0.888490
12.47810 2.34625 7.62640 3.751355 6.829975 3.795044
10.13337 3.75786 5.55570 0.123806 -0.665263 -0.224970
11.76850 2.19149 4.43498 0.126172 -0.550869 1.062957
0.48649 10.86597 9.02521 1.274605 1.970973 -2.838232
12.31519 4.21486 9.34951 0.447214 -0.076575 -0.031023
13.33296 9.34963 8.26368 0.906203 -1.004852 1.727470
7.46726 9.75235 8.87416 -0.478126 -2.082497 0.099997
6.88588 7.90172 8.84118 0.212580 1.954825 0.032388
12.87810 0.04203 4.17829 -0.312694 0.847985 0.343257
8.51205 2.34306 3.77090 -0.199570 0.744819 0.513003
-----------------------------------------------------------------------------------
total drift: 0.009996 -0.018226 0.001257
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.1463942034 eV
energy without entropy= -38.8376791558 energy(sigma->0) = -39.04348919
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.594 0.001 2.718
2 1.137 1.568 0.000 2.705
3 1.141 1.562 0.000 2.703
4 0.960 0.423 0.001 1.383
5 0.947 0.446 0.011 1.404
6 0.947 0.469 0.001 1.417
7 0.940 0.445 0.004 1.389
8 0.923 0.664 0.060 1.647
9 0.934 0.475 0.011 1.421
10 1.324 2.522 0.000 3.846
11 0.115 0.000 0.000 0.116
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 0.101 0.000 0.000 0.101
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 0.191 0.001 0.000 0.192
21 0.092 0.000 0.000 0.092
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 0.093 0.000 0.000 0.093
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 10.17 0.09 22.57
total amount of memory used by VASP MPI-rank0 411352. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3185. 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): 39.017
User time (sec): 37.154
System time (sec): 1.863
Elapsed time (sec): 39.136
Maximum memory used (kb): 1237500.
Average memory used (kb): N/A
Minor page faults: 213468
Major page faults: 0
Voluntary context switches: 508