./iterations/neb0_image05_iter32_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (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 2024.09.29 21:57:25
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 = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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 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 = 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 = 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 = 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 O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 H 15Jun2001 :
energy of atom 3 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 0.470 0.226 0.484- 5 1.64 6 1.65
2 0.536 0.476 0.401- 6 1.67 8 1.69
3 0.333 0.375 0.659- 7 1.62 5 1.64
4 0.343 0.620 0.571- 18 1.10 7 1.63
5 0.333 0.235 0.574- 10 1.49 9 1.50 1 1.64 3 1.64
6 0.594 0.324 0.439- 12 1.50 11 1.51 1 1.65 2 1.67
7 0.283 0.526 0.690- 14 1.46 13 1.46 3 1.62 4 1.63
8 0.505 0.641 0.422- 17 1.48 16 1.49 2 1.69
9 0.331 0.115 0.663- 5 1.50
10 0.216 0.232 0.482- 5 1.49
11 0.663 0.247 0.328- 6 1.51
12 0.693 0.330 0.552- 6 1.50
13 0.137 0.523 0.701- 7 1.46
14 0.340 0.561 0.820- 7 1.46
15 0.371 0.770 0.425-
16 0.541 0.684 0.284- 8 1.49
17 0.592 0.681 0.534- 8 1.48
18 0.330 0.706 0.503- 4 1.10
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.469517510 0.226059670 0.483524890
0.535899740 0.475720120 0.400923240
0.332784680 0.375440500 0.659314430
0.342953530 0.620034180 0.571145740
0.332602690 0.235003800 0.573849250
0.594276680 0.324106660 0.438716840
0.283052020 0.526284050 0.690093770
0.504612630 0.640896510 0.421936530
0.330811450 0.114728390 0.662713110
0.216065180 0.232395080 0.481616220
0.662862630 0.246779010 0.328220990
0.692562730 0.330124160 0.551887030
0.137164990 0.522747860 0.700557150
0.339538180 0.560655550 0.820376910
0.371473180 0.770361410 0.425106880
0.541416930 0.684395860 0.284239530
0.592046660 0.680932420 0.533867600
0.330444710 0.705852730 0.502967880
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
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= -0.229E-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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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 10
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.46951751 0.22605967 0.48352489
0.53589974 0.47572012 0.40092324
0.33278468 0.37544050 0.65931443
0.34295353 0.62003418 0.57114574
0.33260269 0.23500380 0.57384925
0.59427668 0.32410666 0.43871684
0.28305202 0.52628405 0.69009377
0.50461263 0.64089651 0.42193653
0.33081145 0.11472839 0.66271311
0.21606518 0.23239508 0.48161622
0.66286263 0.24677901 0.32822099
0.69256273 0.33012416 0.55188703
0.13716499 0.52274786 0.70055715
0.33953818 0.56065555 0.82037691
0.37147318 0.77036141 0.42510688
0.54141693 0.68439586 0.28423953
0.59204666 0.68093242 0.53386760
0.33044471 0.70585273 0.50296788
position of ions in cartesian coordinates (Angst):
4.69517510 2.26059670 4.83524890
5.35899740 4.75720120 4.00923240
3.32784680 3.75440500 6.59314430
3.42953530 6.20034180 5.71145740
3.32602690 2.35003800 5.73849250
5.94276680 3.24106660 4.38716840
2.83052020 5.26284050 6.90093770
5.04612630 6.40896510 4.21936530
3.30811450 1.14728390 6.62713110
2.16065180 2.32395080 4.81616220
6.62862630 2.46779010 3.28220990
6.92562730 3.30124160 5.51887030
1.37164990 5.22747860 7.00557150
3.39538180 5.60655550 8.20376910
3.71473180 7.70361410 4.25106880
5.41416930 6.84395860 2.84239530
5.92046660 6.80932420 5.33867600
3.30444710 7.05852730 5.02967880
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3695441E+03 (-0.1429765E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -2869.96899461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.33379191
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00547757
eigenvalues EBANDS = -267.05208960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.54414946 eV
energy without entropy = 369.54962703 energy(sigma->0) = 369.54597532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3650837E+03 (-0.3539452E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -2869.96899461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.33379191
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00285229
eigenvalues EBANDS = -632.14407534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.46049358 eV
energy without entropy = 4.45764129 energy(sigma->0) = 4.45954282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9770862E+02 (-0.9730454E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -2869.96899461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.33379191
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01239057
eigenvalues EBANDS = -729.86222904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.24812183 eV
energy without entropy = -93.26051241 energy(sigma->0) = -93.25225202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4829897E+01 (-0.4814301E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -2869.96899461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.33379191
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01168464
eigenvalues EBANDS = -734.69142020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.07801893 eV
energy without entropy = -98.08970357 energy(sigma->0) = -98.08191381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1018463E+00 (-0.1018051E+00)
number of electron 49.9999989 magnetization
augmentation part 2.6759251 magnetization
Broyden mixing:
rms(total) = 0.21940E+01 rms(broyden)= 0.21931E+01
rms(prec ) = 0.27015E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -2869.96899461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.33379191
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01167396
eigenvalues EBANDS = -734.79325583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.17986523 eV
energy without entropy = -98.19153919 energy(sigma->0) = -98.18375655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8416997E+01 (-0.3033216E+01)
number of electron 49.9999993 magnetization
augmentation part 2.1005262 magnetization
Broyden mixing:
rms(total) = 0.11334E+01 rms(broyden)= 0.11330E+01
rms(prec ) = 0.12652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1556
1.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -2971.21578516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90482839
PAW double counting = 3056.65943450 -2994.99493163
entropy T*S EENTRO = 0.02300883
eigenvalues EBANDS = -630.28667559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76286811 eV
energy without entropy = -89.78587694 energy(sigma->0) = -89.77053772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7963758E+00 (-0.1694603E+00)
number of electron 49.9999993 magnetization
augmentation part 2.0184751 magnetization
Broyden mixing:
rms(total) = 0.47558E+00 rms(broyden)= 0.47552E+00
rms(prec ) = 0.58125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
1.1111 1.4020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -2994.80519138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.79914759
PAW double counting = 4567.75956868 -4506.17399796
entropy T*S EENTRO = 0.02606049
eigenvalues EBANDS = -607.71933224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96649227 eV
energy without entropy = -88.99255275 energy(sigma->0) = -88.97517910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3731734E+00 (-0.6095954E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0414875 magnetization
Broyden mixing:
rms(total) = 0.16697E+00 rms(broyden)= 0.16695E+00
rms(prec ) = 0.22936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4341
2.1233 1.0895 1.0895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -3009.99413215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00832461
PAW double counting = 5257.03483552 -5195.44480482
entropy T*S EENTRO = 0.02579204
eigenvalues EBANDS = -593.37058658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.59331884 eV
energy without entropy = -88.61911087 energy(sigma->0) = -88.60191618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8846698E-01 (-0.1349797E-01)
number of electron 49.9999992 magnetization
augmentation part 2.0399722 magnetization
Broyden mixing:
rms(total) = 0.50147E-01 rms(broyden)= 0.50111E-01
rms(prec ) = 0.95196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3802
2.2808 1.0992 1.0992 1.0416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -3025.78074747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96565900
PAW double counting = 5526.23668078 -5464.70626627
entropy T*S EENTRO = 0.02615361
eigenvalues EBANDS = -578.39358404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.50485185 eV
energy without entropy = -88.53100546 energy(sigma->0) = -88.51356972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9301977E-02 (-0.2306203E-02)
number of electron 49.9999992 magnetization
augmentation part 2.0346302 magnetization
Broyden mixing:
rms(total) = 0.33597E-01 rms(broyden)= 0.33577E-01
rms(prec ) = 0.67446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3357
2.2663 1.5869 1.0005 1.0005 0.8242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -3031.28776801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20477177
PAW double counting = 5559.57048262 -5498.04710254
entropy T*S EENTRO = 0.02625540
eigenvalues EBANDS = -573.10944165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49554988 eV
energy without entropy = -88.52180527 energy(sigma->0) = -88.50430167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8520025E-03 (-0.9882351E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0341774 magnetization
Broyden mixing:
rms(total) = 0.18736E-01 rms(broyden)= 0.18731E-01
rms(prec ) = 0.45714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4046
2.3366 2.3366 1.0740 1.0740 0.8033 0.8033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -3034.49684174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28861245
PAW double counting = 5541.46277455 -5479.92770423
entropy T*S EENTRO = 0.02582696
eigenvalues EBANDS = -569.99461839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49469787 eV
energy without entropy = -88.52052483 energy(sigma->0) = -88.50330686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.2999691E-02 (-0.4997630E-03)
number of electron 49.9999992 magnetization
augmentation part 2.0370602 magnetization
Broyden mixing:
rms(total) = 0.13074E-01 rms(broyden)= 0.13070E-01
rms(prec ) = 0.29348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
2.4766 2.4766 0.9781 0.9781 1.0459 1.0459 0.7997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -3037.94827155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35832521
PAW double counting = 5515.01958716 -5453.46511923
entropy T*S EENTRO = 0.02573287
eigenvalues EBANDS = -566.63520456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49769756 eV
energy without entropy = -88.52343043 energy(sigma->0) = -88.50627519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 756
total energy-change (2. order) :-0.3446767E-02 (-0.1598175E-03)
number of electron 49.9999992 magnetization
augmentation part 2.0350720 magnetization
Broyden mixing:
rms(total) = 0.74737E-02 rms(broyden)= 0.74698E-02
rms(prec ) = 0.18251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5226
3.2524 2.5005 1.7556 1.0191 1.0191 1.0061 0.8140 0.8140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -3040.13412112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40436806
PAW double counting = 5510.64183846 -5449.08301863
entropy T*S EENTRO = 0.02579988
eigenvalues EBANDS = -564.50326353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.50114433 eV
energy without entropy = -88.52694421 energy(sigma->0) = -88.50974429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3793652E-02 (-0.1748938E-03)
number of electron 49.9999992 magnetization
augmentation part 2.0353308 magnetization
Broyden mixing:
rms(total) = 0.76638E-02 rms(broyden)= 0.76607E-02
rms(prec ) = 0.12377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4777
3.3551 2.5629 1.8095 1.0541 1.0541 0.9406 0.9406 0.7914 0.7914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -3041.74003084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42060357
PAW double counting = 5507.12255152 -5445.55634895
entropy T*S EENTRO = 0.02573430
eigenvalues EBANDS = -562.92470012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.50493798 eV
energy without entropy = -88.53067228 energy(sigma->0) = -88.51351608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1859452E-02 (-0.4884501E-04)
number of electron 49.9999992 magnetization
augmentation part 2.0359063 magnetization
Broyden mixing:
rms(total) = 0.39829E-02 rms(broyden)= 0.39804E-02
rms(prec ) = 0.76046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5967
4.3973 2.5019 2.1520 1.0633 1.0633 1.0754 1.0309 1.0309 0.8261 0.8261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -3042.01785562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41787462
PAW double counting = 5505.83533579 -5444.26886854
entropy T*S EENTRO = 0.02567632
eigenvalues EBANDS = -562.64621255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.50679743 eV
energy without entropy = -88.53247375 energy(sigma->0) = -88.51535621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2219145E-02 (-0.4357914E-04)
number of electron 49.9999992 magnetization
augmentation part 2.0356609 magnetization
Broyden mixing:
rms(total) = 0.22812E-02 rms(broyden)= 0.22789E-02
rms(prec ) = 0.43786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7248
5.6687 2.6547 2.4552 1.6016 0.9787 0.9787 1.0260 1.0260 0.9423 0.8202
0.8202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -3042.45237637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42239701
PAW double counting = 5508.87405564 -5447.30891721
entropy T*S EENTRO = 0.02564405
eigenvalues EBANDS = -562.21707224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.50901658 eV
energy without entropy = -88.53466063 energy(sigma->0) = -88.51756460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1421530E-02 (-0.1395262E-04)
number of electron 49.9999992 magnetization
augmentation part 2.0353914 magnetization
Broyden mixing:
rms(total) = 0.20938E-02 rms(broyden)= 0.20933E-02
rms(prec ) = 0.31516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7240
6.1366 2.8203 2.4069 1.6357 1.0301 1.0301 1.0051 1.0051 1.0157 1.0157
0.7934 0.7934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -3042.61602370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42085290
PAW double counting = 5509.96491008 -5448.40093956
entropy T*S EENTRO = 0.02564084
eigenvalues EBANDS = -562.05213121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.51043811 eV
energy without entropy = -88.53607895 energy(sigma->0) = -88.51898506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.6033732E-03 (-0.6830038E-05)
number of electron 49.9999992 magnetization
augmentation part 2.0353417 magnetization
Broyden mixing:
rms(total) = 0.92051E-03 rms(broyden)= 0.91983E-03
rms(prec ) = 0.16051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8026
6.8883 3.1272 2.4329 2.1257 1.0783 1.0783 1.1307 1.1307 0.9629 0.9629
0.7965 0.7965 0.9224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -3042.58658898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41750556
PAW double counting = 5509.31077355 -5447.74641305
entropy T*S EENTRO = 0.02564160
eigenvalues EBANDS = -562.07921271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.51104148 eV
energy without entropy = -88.53668309 energy(sigma->0) = -88.51958869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.4251749E-03 (-0.5418139E-05)
number of electron 49.9999992 magnetization
augmentation part 2.0356083 magnetization
Broyden mixing:
rms(total) = 0.90282E-03 rms(broyden)= 0.90227E-03
rms(prec ) = 0.12547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8568
7.2130 3.6909 2.4668 2.4668 1.4868 1.0569 1.0569 0.9981 0.9981 1.0592
1.0592 0.7950 0.7950 0.8526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -3042.51199713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41315412
PAW double counting = 5508.60142721 -5447.03623838
entropy T*S EENTRO = 0.02563401
eigenvalues EBANDS = -562.15069902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.51146666 eV
energy without entropy = -88.53710066 energy(sigma->0) = -88.52001133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.1677223E-03 (-0.1626493E-05)
number of electron 49.9999992 magnetization
augmentation part 2.0356299 magnetization
Broyden mixing:
rms(total) = 0.53858E-03 rms(broyden)= 0.53838E-03
rms(prec ) = 0.70820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8861
7.5736 4.1448 2.6302 2.3885 1.7529 1.1203 1.1203 0.9971 0.9971 1.0562
1.0562 0.9257 0.9257 0.8013 0.8013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -3042.51045858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41322654
PAW double counting = 5508.62975935 -5447.06449682
entropy T*S EENTRO = 0.02563256
eigenvalues EBANDS = -562.15254998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.51163438 eV
energy without entropy = -88.53726695 energy(sigma->0) = -88.52017857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4589456E-04 (-0.7870327E-06)
number of electron 49.9999992 magnetization
augmentation part 2.0354974 magnetization
Broyden mixing:
rms(total) = 0.25426E-03 rms(broyden)= 0.25398E-03
rms(prec ) = 0.34708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8544
7.6111 4.2918 2.6049 2.3710 1.7446 1.0474 1.0474 1.0855 1.0855 1.1227
1.1227 1.0887 0.8068 0.8068 0.9502 0.8832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -3042.53415589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41484808
PAW double counting = 5509.28513333 -5447.72025952
entropy T*S EENTRO = 0.02563160
eigenvalues EBANDS = -562.13013042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.51168028 eV
energy without entropy = -88.53731188 energy(sigma->0) = -88.52022414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.2376181E-04 (-0.3025287E-06)
number of electron 49.9999992 magnetization
augmentation part 2.0354676 magnetization
Broyden mixing:
rms(total) = 0.18033E-03 rms(broyden)= 0.18021E-03
rms(prec ) = 0.24100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9221
7.8568 4.7991 2.8601 2.4087 2.4087 1.7167 1.0883 1.0883 1.0698 1.0698
1.0299 1.0299 0.8035 0.8035 0.9055 0.9055 0.8324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -3042.53541949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41492183
PAW double counting = 5509.30774024 -5447.74293729
entropy T*S EENTRO = 0.02563102
eigenvalues EBANDS = -562.12889289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.51170404 eV
energy without entropy = -88.53733506 energy(sigma->0) = -88.52024771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.1557366E-04 (-0.2382544E-06)
number of electron 49.9999992 magnetization
augmentation part 2.0354836 magnetization
Broyden mixing:
rms(total) = 0.15213E-03 rms(broyden)= 0.15209E-03
rms(prec ) = 0.19006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8972
7.9009 4.9362 2.9976 2.5468 2.2455 1.6024 1.2368 1.2368 1.0405 1.0405
1.0085 1.0085 0.9841 0.9841 0.8018 0.8018 0.8887 0.8887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -3042.52865674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41462948
PAW double counting = 5509.10710307 -5447.54225499
entropy T*S EENTRO = 0.02563082
eigenvalues EBANDS = -562.13542379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.51171961 eV
energy without entropy = -88.53735043 energy(sigma->0) = -88.52026322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1524308E-05 (-0.5590208E-07)
number of electron 49.9999992 magnetization
augmentation part 2.0354836 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.51210135
-Hartree energ DENC = -3042.52605116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41448030
PAW double counting = 5508.99173258 -5447.42682586
entropy T*S EENTRO = 0.02563120
eigenvalues EBANDS = -562.13794074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.51172114 eV
energy without entropy = -88.53735233 energy(sigma->0) = -88.52026487
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.5138 2 -79.6360 3 -79.6277 4 -79.8631 5 -93.0415
6 -93.1774 7 -92.9494 8 -93.7301 9 -39.5814 10 -39.5278
11 -39.5816 12 -39.5042 13 -39.7425 14 -39.5712 15 -39.5117
16 -39.7749 17 -39.9560 18 -42.5397
E-fermi : -5.6348 XC(G=0): -2.6045 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2333 2.00000
2 -23.8048 2.00000
3 -23.5497 2.00000
4 -23.1601 2.00000
5 -14.5312 2.00000
6 -13.4109 2.00000
7 -13.1637 2.00000
8 -11.5136 2.00000
9 -10.4671 2.00000
10 -9.9909 2.00000
11 -9.3320 2.00000
12 -9.2712 2.00000
13 -9.0168 2.00000
14 -8.7974 2.00000
15 -8.4057 2.00000
16 -8.1552 2.00000
17 -7.8840 2.00000
18 -7.2982 2.00000
19 -7.2109 2.00000
20 -7.0011 2.00000
21 -6.9315 2.00000
22 -6.2221 2.00027
23 -6.1018 2.00469
24 -5.8137 2.02087
25 -5.7884 1.96271
26 -1.0362 -0.00000
27 0.0093 0.00000
28 0.5258 0.00000
29 0.6143 0.00000
30 0.6545 0.00000
31 1.0831 0.00000
32 1.3124 0.00000
33 1.5282 0.00000
34 1.6124 0.00000
35 1.6676 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2337 2.00000
2 -23.8054 2.00000
3 -23.5502 2.00000
4 -23.1606 2.00000
5 -14.5314 2.00000
6 -13.4112 2.00000
7 -13.1640 2.00000
8 -11.5142 2.00000
9 -10.4656 2.00000
10 -9.9923 2.00000
11 -9.3322 2.00000
12 -9.2726 2.00000
13 -9.0172 2.00000
14 -8.7969 2.00000
15 -8.4060 2.00000
16 -8.1557 2.00000
17 -7.8856 2.00000
18 -7.2989 2.00000
19 -7.2118 2.00000
20 -7.0027 2.00000
21 -6.9326 2.00000
22 -6.2231 2.00026
23 -6.0985 2.00501
24 -5.8179 2.02801
25 -5.7910 1.97006
26 -1.0253 -0.00000
27 0.1338 0.00000
28 0.5295 0.00000
29 0.6103 0.00000
30 0.6628 0.00000
31 1.0023 0.00000
32 1.0715 0.00000
33 1.4008 0.00000
34 1.5696 0.00000
35 1.6976 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2337 2.00000
2 -23.8052 2.00000
3 -23.5502 2.00000
4 -23.1607 2.00000
5 -14.5304 2.00000
6 -13.4128 2.00000
7 -13.1650 2.00000
8 -11.5123 2.00000
9 -10.4619 2.00000
10 -9.9912 2.00000
11 -9.3363 2.00000
12 -9.2806 2.00000
13 -9.0162 2.00000
14 -8.7976 2.00000
15 -8.4063 2.00000
16 -8.1580 2.00000
17 -7.8835 2.00000
18 -7.2985 2.00000
19 -7.2019 2.00000
20 -6.9967 2.00000
21 -6.9290 2.00000
22 -6.2187 2.00029
23 -6.1070 2.00422
24 -5.8330 2.04837
25 -5.7832 1.94738
26 -1.0170 -0.00000
27 0.0252 0.00000
28 0.4335 0.00000
29 0.6085 0.00000
30 1.0106 0.00000
31 1.0683 0.00000
32 1.1415 0.00000
33 1.2941 0.00000
34 1.4611 0.00000
35 1.6309 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2338 2.00000
2 -23.8052 2.00000
3 -23.5502 2.00000
4 -23.1606 2.00000
5 -14.5315 2.00000
6 -13.4111 2.00000
7 -13.1639 2.00000
8 -11.5141 2.00000
9 -10.4668 2.00000
10 -9.9913 2.00000
11 -9.3326 2.00000
12 -9.2716 2.00000
13 -9.0186 2.00000
14 -8.7977 2.00000
15 -8.4050 2.00000
16 -8.1565 2.00000
17 -7.8849 2.00000
18 -7.2987 2.00000
19 -7.2122 2.00000
20 -7.0020 2.00000
21 -6.9315 2.00000
22 -6.2231 2.00026
23 -6.1040 2.00448
24 -5.8129 2.01940
25 -5.7890 1.96435
26 -1.0342 -0.00000
27 0.0898 0.00000
28 0.4949 0.00000
29 0.6058 0.00000
30 0.7995 0.00000
31 0.9233 0.00000
32 1.2552 0.00000
33 1.3213 0.00000
34 1.6429 0.00000
35 1.7177 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2337 2.00000
2 -23.8053 2.00000
3 -23.5502 2.00000
4 -23.1606 2.00000
5 -14.5303 2.00000
6 -13.4128 2.00000
7 -13.1650 2.00000
8 -11.5124 2.00000
9 -10.4602 2.00000
10 -9.9921 2.00000
11 -9.3358 2.00000
12 -9.2817 2.00000
13 -9.0160 2.00000
14 -8.7966 2.00000
15 -8.4061 2.00000
16 -8.1579 2.00000
17 -7.8844 2.00000
18 -7.2982 2.00000
19 -7.2021 2.00000
20 -6.9974 2.00000
21 -6.9293 2.00000
22 -6.2189 2.00029
23 -6.1030 2.00458
24 -5.8356 2.05108
25 -5.7861 1.95612
26 -1.0086 -0.00000
27 0.1367 0.00000
28 0.5145 0.00000
29 0.6383 0.00000
30 0.8293 0.00000
31 1.0006 0.00000
32 1.1768 0.00000
33 1.2742 0.00000
34 1.3797 0.00000
35 1.5290 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2336 2.00000
2 -23.8053 2.00000
3 -23.5503 2.00000
4 -23.1606 2.00000
5 -14.5304 2.00000
6 -13.4127 2.00000
7 -13.1649 2.00000
8 -11.5123 2.00000
9 -10.4614 2.00000
10 -9.9912 2.00000
11 -9.3363 2.00000
12 -9.2806 2.00000
13 -9.0176 2.00000
14 -8.7975 2.00000
15 -8.4051 2.00000
16 -8.1589 2.00000
17 -7.8833 2.00000
18 -7.2980 2.00000
19 -7.2025 2.00000
20 -6.9968 2.00000
21 -6.9279 2.00000
22 -6.2191 2.00029
23 -6.1084 2.00409
24 -5.8312 2.04629
25 -5.7835 1.94837
26 -1.0184 -0.00000
27 0.0706 0.00000
28 0.5597 0.00000
29 0.6287 0.00000
30 0.9452 0.00000
31 0.9537 0.00000
32 1.1659 0.00000
33 1.2890 0.00000
34 1.3850 0.00000
35 1.6053 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2337 2.00000
2 -23.8052 2.00000
3 -23.5502 2.00000
4 -23.1606 2.00000
5 -14.5315 2.00000
6 -13.4112 2.00000
7 -13.1639 2.00000
8 -11.5143 2.00000
9 -10.4652 2.00000
10 -9.9923 2.00000
11 -9.3324 2.00000
12 -9.2725 2.00000
13 -9.0186 2.00000
14 -8.7966 2.00000
15 -8.4049 2.00000
16 -8.1565 2.00000
17 -7.8858 2.00000
18 -7.2985 2.00000
19 -7.2122 2.00000
20 -7.0026 2.00000
21 -6.9317 2.00000
22 -6.2233 2.00026
23 -6.1000 2.00486
24 -5.8169 2.02638
25 -5.7904 1.96844
26 -1.0260 -0.00000
27 0.1780 0.00000
28 0.5551 0.00000
29 0.6048 0.00000
30 0.7865 0.00000
31 0.9934 0.00000
32 1.2033 0.00000
33 1.3030 0.00000
34 1.4159 0.00000
35 1.5814 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2333 2.00000
2 -23.8049 2.00000
3 -23.5498 2.00000
4 -23.1603 2.00000
5 -14.5302 2.00000
6 -13.4126 2.00000
7 -13.1647 2.00000
8 -11.5121 2.00000
9 -10.4596 2.00000
10 -9.9917 2.00000
11 -9.3356 2.00000
12 -9.2813 2.00000
13 -9.0172 2.00000
14 -8.7961 2.00000
15 -8.4047 2.00000
16 -8.1584 2.00000
17 -7.8839 2.00000
18 -7.2973 2.00000
19 -7.2019 2.00000
20 -6.9966 2.00000
21 -6.9280 2.00000
22 -6.2186 2.00029
23 -6.1041 2.00448
24 -5.8333 2.04865
25 -5.7857 1.95492
26 -1.0116 -0.00000
27 0.1649 0.00000
28 0.5645 0.00000
29 0.6669 0.00000
30 0.9065 0.00000
31 1.0352 0.00000
32 1.2203 0.00000
33 1.2585 0.00000
34 1.3097 0.00000
35 1.5908 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
13.650 -16.723 -0.050 -0.022 0.007 0.063 0.028 -0.009
-16.723 20.517 0.064 0.028 -0.009 -0.080 -0.036 0.011
-0.050 0.064 -10.220 0.013 -0.037 12.620 -0.017 0.050
-0.022 0.028 0.013 -10.219 0.061 -0.017 12.619 -0.082
0.007 -0.009 -0.037 0.061 -10.302 0.050 -0.082 12.730
0.063 -0.080 12.620 -0.017 0.050 -15.502 0.023 -0.067
0.028 -0.036 -0.017 12.619 -0.082 0.023 -15.499 0.110
-0.009 0.011 0.050 -0.082 12.730 -0.067 0.110 -15.649
total augmentation occupancy for first ion, spin component: 1
3.003 0.568 0.174 0.076 -0.024 0.070 0.031 -0.010
0.568 0.140 0.164 0.071 -0.022 0.033 0.014 -0.004
0.174 0.164 2.275 -0.020 0.070 0.288 -0.017 0.051
0.076 0.071 -0.020 2.287 -0.120 -0.016 0.289 -0.084
-0.024 -0.022 0.070 -0.120 2.442 0.051 -0.084 0.401
0.070 0.033 0.288 -0.016 0.051 0.041 -0.005 0.014
0.031 0.014 -0.017 0.289 -0.084 -0.005 0.042 -0.023
-0.010 -0.004 0.051 -0.084 0.401 0.014 -0.023 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -40.14139 1295.36369 -181.71234 -92.22651 -90.44284 -702.05444
Hartree 724.59912 1690.81854 627.10983 -58.37598 -46.90416 -482.22543
E(xc) -203.94241 -202.94273 -204.06637 -0.13992 -0.36534 -0.68677
Local -1267.98147 -3535.98477 -1036.35287 146.84893 129.61010 1166.92907
n-local 13.52191 14.51439 17.39957 -0.74958 0.72340 1.29519
augment 7.87074 6.34322 7.65151 0.46833 0.24229 0.51831
Kinetic 754.96998 718.24617 760.52258 7.76414 6.14874 16.31515
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5704705 -6.1084346 -1.9150430 3.5894106 -0.9878090 0.0910863
in kB -5.7205269 -9.7867954 -3.0682385 5.7508724 -1.5826452 0.1459364
external PRESSURE = -6.1918536 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.410E+02 0.198E+03 0.667E+02 0.438E+02 -.219E+03 -.757E+02 -.277E+01 0.206E+02 0.901E+01 0.464E-04 -.427E-03 0.144E-04
-.810E+02 -.368E+02 0.146E+03 0.773E+02 0.368E+02 -.158E+03 0.342E+01 0.101E+00 0.117E+02 0.950E-04 0.251E-03 -.139E-04
0.497E+02 0.659E+02 -.160E+03 -.394E+02 -.694E+02 0.170E+03 -.101E+02 0.239E+01 -.105E+02 -.652E-04 0.722E-04 0.249E-03
0.640E+02 -.140E+03 -.222E+02 -.535E+02 0.142E+03 0.166E+02 -.103E+02 -.130E+01 0.468E+01 0.133E-05 0.409E-03 -.574E-04
0.118E+03 0.142E+03 -.234E+02 -.121E+03 -.144E+03 0.222E+02 0.235E+01 0.229E+01 0.113E+01 -.357E-04 0.780E-04 0.172E-03
-.171E+03 0.566E+02 0.479E+02 0.174E+03 -.598E+02 -.458E+02 -.356E+01 0.323E+01 -.190E+01 0.172E-03 -.350E-03 0.888E-04
0.113E+03 -.693E+02 -.147E+03 -.115E+03 0.687E+02 0.151E+03 0.162E+01 0.151E+00 -.293E+01 0.479E-04 -.148E-03 0.299E-04
-.349E+02 -.140E+03 0.622E+02 0.468E+02 0.144E+03 -.648E+02 -.121E+02 -.411E+01 0.284E+01 -.483E-04 0.479E-03 0.528E-05
0.104E+02 0.407E+02 -.294E+02 -.104E+02 -.431E+02 0.313E+02 0.287E-01 0.255E+01 -.183E+01 -.186E-04 -.352E-04 0.107E-05
0.458E+02 0.166E+02 0.263E+02 -.484E+02 -.166E+02 -.283E+02 0.247E+01 0.737E-01 0.198E+01 -.187E-04 -.206E-04 0.168E-04
-.323E+02 0.247E+02 0.355E+02 0.334E+02 -.257E+02 -.377E+02 -.140E+01 0.165E+01 0.215E+01 0.242E-04 -.468E-04 -.107E-05
-.456E+02 0.617E+01 -.276E+02 0.474E+02 -.584E+01 0.299E+02 -.203E+01 -.529E-01 -.232E+01 0.411E-04 -.182E-04 0.211E-04
0.517E+02 -.664E+01 -.165E+02 -.555E+02 0.678E+01 0.166E+02 0.327E+01 0.156E+00 -.299E+00 -.107E-04 -.120E-04 0.281E-04
-.611E+01 -.170E+02 -.514E+02 0.764E+01 0.180E+02 0.548E+02 -.128E+01 -.726E+00 -.298E+01 -.529E-05 0.443E-05 0.131E-04
0.120E+02 -.406E+02 0.252E+02 -.114E+02 0.417E+02 -.267E+02 0.407E+00 -.175E+01 0.901E+00 0.277E-04 0.225E-04 0.128E-04
-.142E+02 -.250E+02 0.424E+02 0.150E+02 0.260E+02 -.453E+02 -.767E+00 -.881E+00 0.290E+01 0.248E-05 0.567E-04 0.322E-05
-.390E+02 -.282E+02 -.235E+02 0.410E+02 0.294E+02 0.260E+02 -.191E+01 -.802E+00 -.252E+01 -.200E-04 0.447E-04 -.925E-05
0.307E+02 -.680E+02 0.350E+02 -.319E+02 0.704E+02 -.361E+02 0.100E+01 -.265E+01 0.171E+01 0.237E-04 0.229E-04 0.282E-04
-----------------------------------------------------------------------------------------------
0.316E+02 -.210E+02 -.137E+02 0.284E-13 -.284E-13 0.213E-13 -.316E+02 0.209E+02 0.137E+02 0.259E-03 0.382E-03 0.601E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69518 2.26060 4.83525 0.077333 0.114099 -0.038204
5.35900 4.75720 4.00923 -0.238589 0.068707 0.141715
3.32785 3.75441 6.59314 0.225145 -1.129464 -0.087380
3.42954 6.20034 5.71146 0.250760 0.190136 -0.851823
3.32603 2.35004 5.73849 -0.012116 -0.036688 -0.058249
5.94277 3.24107 4.38717 -0.134997 0.022673 0.125368
2.83052 5.26284 6.90094 -0.100217 -0.395001 0.497326
5.04613 6.40897 4.21937 -0.097041 -0.222612 0.167476
3.30811 1.14728 6.62713 0.008833 0.240870 0.058237
2.16065 2.32395 4.81616 -0.094613 0.036916 -0.005410
6.62863 2.46779 3.28221 -0.303873 0.611288 -0.019603
6.92563 3.30124 5.51887 -0.139114 0.274302 -0.058080
1.37165 5.22748 7.00557 -0.555421 0.292938 -0.200903
3.39538 5.60656 8.20377 0.243925 0.316968 0.383535
3.71473 7.70361 4.25107 0.971767 -0.621355 -0.606550
5.41417 6.84396 2.84240 -0.017364 0.119042 0.007824
5.92047 6.80932 5.33868 0.096087 0.401605 -0.089995
3.30445 7.05853 5.02968 -0.180506 -0.284424 0.634716
-----------------------------------------------------------------------------------
total drift: -0.010441 -0.019137 -0.024340
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.5117211354 eV
energy without entropy= -88.5373523349 energy(sigma->0) = -88.52026487
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.239 2.967 0.006 4.212
2 1.233 2.946 0.004 4.183
3 1.233 2.992 0.005 4.229
4 1.249 2.941 0.006 4.196
5 0.671 0.956 0.306 1.932
6 0.666 0.931 0.290 1.887
7 0.679 0.993 0.327 1.999
8 0.674 0.843 0.200 1.717
9 0.151 0.001 0.000 0.152
10 0.153 0.001 0.000 0.154
11 0.148 0.001 0.000 0.149
12 0.151 0.001 0.000 0.152
13 0.156 0.001 0.000 0.156
14 0.156 0.001 0.000 0.157
15 0.142 0.001 0.000 0.142
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.120 0.005 0.000 0.125
--------------------------------------------------
tot 9.12 15.58 1.14 25.85
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.597
User time (sec): 159.369
System time (sec): 1.228
Elapsed time (sec): 160.808
Maximum memory used (kb): 893836.
Average memory used (kb): N/A
Minor page faults: 163875
Major page faults: 0
Voluntary context switches: 3076