iterations/neb0_image05_iter264_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 2024.09.30 08:49:37
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 0.264 0.490- 6 1.64 5 1.64
2 0.597 0.503 0.523- 6 1.65 8 1.66
3 0.254 0.366 0.621- 5 1.64 7 1.64
4 0.169 0.602 0.525- 18 0.97 7 1.65
5 0.324 0.233 0.558- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.611 0.346 0.473- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.235 0.526 0.656- 13 1.47 14 1.50 3 1.64 4 1.65
8 0.578 0.655 0.460- 15 1.49 17 1.50 16 1.50 2 1.66
9 0.341 0.135 0.669- 5 1.49
10 0.240 0.180 0.446- 5 1.49
11 0.647 0.344 0.329- 6 1.49
12 0.716 0.284 0.558- 6 1.49
13 0.135 0.538 0.763- 7 1.47
14 0.366 0.584 0.701- 7 1.50
15 0.530 0.751 0.563- 8 1.49
16 0.477 0.650 0.349- 8 1.50
17 0.709 0.706 0.406- 8 1.50
18 0.214 0.607 0.440- 4 0.97
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)
0.470015840 0.263898820 0.490099880
0.596500720 0.502890460 0.522798670
0.253626230 0.366294310 0.621362250
0.168636710 0.601500300 0.525452430
0.323936350 0.232962250 0.557996470
0.610819260 0.346039880 0.473290530
0.234640430 0.525659260 0.656020710
0.577756720 0.655494670 0.459608950
0.341284900 0.134987260 0.668792100
0.240399840 0.179669240 0.446483030
0.647310370 0.343713240 0.329078220
0.716256610 0.283644310 0.558014590
0.135182160 0.538056420 0.763393720
0.365515580 0.583739110 0.700619540
0.529550530 0.750756590 0.563179440
0.476567400 0.650466830 0.349093580
0.708510980 0.705634190 0.406250520
0.213575420 0.607111000 0.439523570
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)
0.47001584 0.26389882 0.49009988
0.59650072 0.50289046 0.52279867
0.25362623 0.36629431 0.62136225
0.16863671 0.60150030 0.52545243
0.32393635 0.23296225 0.55799647
0.61081926 0.34603988 0.47329053
0.23464043 0.52565926 0.65602071
0.57775672 0.65549467 0.45960895
0.34128490 0.13498726 0.66879210
0.24039984 0.17966924 0.44648303
0.64731037 0.34371324 0.32907822
0.71625661 0.28364431 0.55801459
0.13518216 0.53805642 0.76339372
0.36551558 0.58373911 0.70061954
0.52955053 0.75075659 0.56317944
0.47656740 0.65046683 0.34909358
0.70851098 0.70563419 0.40625052
0.21357542 0.60711100 0.43952357
position of ions in cartesian coordinates (Angst):
4.70015840 2.63898820 4.90099880
5.96500720 5.02890460 5.22798670
2.53626230 3.66294310 6.21362250
1.68636710 6.01500300 5.25452430
3.23936350 2.32962250 5.57996470
6.10819260 3.46039880 4.73290530
2.34640430 5.25659260 6.56020710
5.77756720 6.55494670 4.59608950
3.41284900 1.34987260 6.68792100
2.40399840 1.79669240 4.46483030
6.47310370 3.43713240 3.29078220
7.16256610 2.83644310 5.58014590
1.35182160 5.38056420 7.63393720
3.65515580 5.83739110 7.00619540
5.29550530 7.50756590 5.63179440
4.76567400 6.50466830 3.49093580
7.08510980 7.05634190 4.06250520
2.13575420 6.07111000 4.39523570
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1338
Maximum index for augmentation-charges 4064 (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 : 624
total energy-change (2. order) : 0.3673565E+03 (-0.1430417E+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 = 892.89571570
-Hartree energ DENC = -2688.00527707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83957576
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00047799
eigenvalues EBANDS = -270.09883106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.35647931 eV
energy without entropy = 367.35600132 energy(sigma->0) = 367.35631998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3628727E+03 (-0.3492024E+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 = 892.89571570
-Hartree energ DENC = -2688.00527707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83957576
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145729
eigenvalues EBANDS = -632.97246639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.48382328 eV
energy without entropy = 4.48236599 energy(sigma->0) = 4.48333751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9984999E+02 (-0.9949996E+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 = 892.89571570
-Hartree energ DENC = -2688.00527707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83957576
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01684943
eigenvalues EBANDS = -732.83784591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.36616410 eV
energy without entropy = -95.38301353 energy(sigma->0) = -95.37178058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4796531E+01 (-0.4785308E+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 = 892.89571570
-Hartree energ DENC = -2688.00527707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83957576
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02055954
eigenvalues EBANDS = -737.63808718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16269526 eV
energy without entropy = -100.18325480 energy(sigma->0) = -100.16954844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9372649E-01 (-0.9368183E-01)
number of electron 49.9999988 magnetization
augmentation part 2.6751086 magnetization
Broyden mixing:
rms(total) = 0.22188E+01 rms(broyden)= 0.22177E+01
rms(prec ) = 0.27304E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.89571570
-Hartree energ DENC = -2688.00527707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83957576
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02022286
eigenvalues EBANDS = -737.73147699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25642175 eV
energy without entropy = -100.27664461 energy(sigma->0) = -100.26316271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8642400E+01 (-0.3118202E+01)
number of electron 49.9999991 magnetization
augmentation part 2.1092018 magnetization
Broyden mixing:
rms(total) = 0.11679E+01 rms(broyden)= 0.11675E+01
rms(prec ) = 0.13017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1630
1.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.89571570
-Hartree energ DENC = -2790.84134679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60476730
PAW double counting = 3099.24322042 -3037.65884490
entropy T*S EENTRO = 0.02185154
eigenvalues EBANDS = -631.51453595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.61402148 eV
energy without entropy = -91.63587302 energy(sigma->0) = -91.62130532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8219311E+00 (-0.1769180E+00)
number of electron 49.9999990 magnetization
augmentation part 2.0248202 magnetization
Broyden mixing:
rms(total) = 0.48265E+00 rms(broyden)= 0.48259E+00
rms(prec ) = 0.58891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2619
1.1348 1.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.89571570
-Hartree energ DENC = -2816.60609989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67341702
PAW double counting = 4706.80422044 -4645.32332218
entropy T*S EENTRO = 0.01968726
eigenvalues EBANDS = -606.89085996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79209041 eV
energy without entropy = -90.81177767 energy(sigma->0) = -90.79865283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3777618E+00 (-0.5524472E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0467276 magnetization
Broyden mixing:
rms(total) = 0.16703E+00 rms(broyden)= 0.16702E+00
rms(prec ) = 0.22850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4652
2.1937 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.89571570
-Hartree energ DENC = -2831.73296930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91678534
PAW double counting = 5423.68965289 -5362.21633148
entropy T*S EENTRO = 0.01919046
eigenvalues EBANDS = -592.62152345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41432865 eV
energy without entropy = -90.43351911 energy(sigma->0) = -90.42072547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8703034E-01 (-0.1273415E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0497356 magnetization
Broyden mixing:
rms(total) = 0.43092E-01 rms(broyden)= 0.43068E-01
rms(prec ) = 0.87185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
2.3915 1.1048 1.1048 1.4784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.89571570
-Hartree energ DENC = -2847.57460569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93069152
PAW double counting = 5724.24587806 -5662.83072603
entropy T*S EENTRO = 0.02015850
eigenvalues EBANDS = -577.64956157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32729831 eV
energy without entropy = -90.34745681 energy(sigma->0) = -90.33401781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7842428E-02 (-0.4316587E-02)
number of electron 49.9999990 magnetization
augmentation part 2.0398663 magnetization
Broyden mixing:
rms(total) = 0.32146E-01 rms(broyden)= 0.32126E-01
rms(prec ) = 0.57551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5467
2.2432 2.2432 0.9503 1.1484 1.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.89571570
-Hartree energ DENC = -2856.06900059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29116941
PAW double counting = 5762.10588273 -5700.70561689
entropy T*S EENTRO = 0.02252895
eigenvalues EBANDS = -569.49528638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31945588 eV
energy without entropy = -90.34198483 energy(sigma->0) = -90.32696553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2735618E-02 (-0.8756969E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0442001 magnetization
Broyden mixing:
rms(total) = 0.14458E-01 rms(broyden)= 0.14437E-01
rms(prec ) = 0.37654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5313
2.5806 1.9779 1.0101 1.2098 1.2048 1.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.89571570
-Hartree energ DENC = -2857.02796496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22075029
PAW double counting = 5701.73773760 -5640.30056760
entropy T*S EENTRO = 0.02581353
eigenvalues EBANDS = -568.50882725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32219150 eV
energy without entropy = -90.34800503 energy(sigma->0) = -90.33079601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.8699613E-03 (-0.6809083E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0454778 magnetization
Broyden mixing:
rms(total) = 0.12804E-01 rms(broyden)= 0.12797E-01
rms(prec ) = 0.26793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
2.6112 2.6112 0.9332 1.1348 1.1348 1.0606 1.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.89571570
-Hartree energ DENC = -2859.57726824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30834560
PAW double counting = 5712.65890805 -5651.21786800
entropy T*S EENTRO = 0.02575247
eigenvalues EBANDS = -566.05179823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32306146 eV
energy without entropy = -90.34881393 energy(sigma->0) = -90.33164562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2245133E-02 (-0.1933346E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0441917 magnetization
Broyden mixing:
rms(total) = 0.98841E-02 rms(broyden)= 0.98792E-02
rms(prec ) = 0.18740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
2.7922 2.3219 1.0850 1.0850 1.1516 1.1516 1.0521 1.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.89571570
-Hartree energ DENC = -2860.87674719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31995372
PAW double counting = 5700.15429119 -5638.70986160
entropy T*S EENTRO = 0.02528301
eigenvalues EBANDS = -564.76909262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32530659 eV
energy without entropy = -90.35058960 energy(sigma->0) = -90.33373426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2586127E-02 (-0.8594031E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0433369 magnetization
Broyden mixing:
rms(total) = 0.60929E-02 rms(broyden)= 0.60906E-02
rms(prec ) = 0.13116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5623
3.3288 2.5406 1.8927 1.1695 1.1695 1.1177 0.9248 0.9587 0.9587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.89571570
-Hartree energ DENC = -2861.76550206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34672327
PAW double counting = 5709.62487351 -5648.18042051
entropy T*S EENTRO = 0.02539588
eigenvalues EBANDS = -563.90982970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32789272 eV
energy without entropy = -90.35328860 energy(sigma->0) = -90.33635801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 651
total energy-change (2. order) :-0.3302953E-02 (-0.4732462E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0434513 magnetization
Broyden mixing:
rms(total) = 0.45464E-02 rms(broyden)= 0.45402E-02
rms(prec ) = 0.88193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5897
3.2732 2.5322 2.5322 1.1507 1.1507 1.2304 1.2304 0.9642 0.9167 0.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.89571570
-Hartree energ DENC = -2862.68416962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35103259
PAW double counting = 5703.15794729 -5641.71050346
entropy T*S EENTRO = 0.02492942
eigenvalues EBANDS = -563.00129879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33119567 eV
energy without entropy = -90.35612509 energy(sigma->0) = -90.33950548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2060382E-02 (-0.7450327E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0441541 magnetization
Broyden mixing:
rms(total) = 0.49777E-02 rms(broyden)= 0.49720E-02
rms(prec ) = 0.73145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6788
5.0097 2.7067 2.0098 2.0098 0.9883 0.9883 1.1295 1.1295 0.9594 0.8728
0.6635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.89571570
-Hartree energ DENC = -2862.91349466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34963039
PAW double counting = 5702.97239488 -5641.52421351
entropy T*S EENTRO = 0.02533316
eigenvalues EBANDS = -562.77377321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33325606 eV
energy without entropy = -90.35858922 energy(sigma->0) = -90.34170044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.9087235E-03 (-0.2078167E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0437545 magnetization
Broyden mixing:
rms(total) = 0.35878E-02 rms(broyden)= 0.35847E-02
rms(prec ) = 0.54892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6232
5.2704 2.6712 2.2768 1.2765 1.2765 1.1551 1.1551 0.9288 0.9765 0.9765
0.7576 0.7576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.89571570
-Hartree energ DENC = -2863.13187877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34971231
PAW double counting = 5702.37248631 -5640.92474012
entropy T*S EENTRO = 0.02553588
eigenvalues EBANDS = -562.55614730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33416478 eV
energy without entropy = -90.35970066 energy(sigma->0) = -90.34267674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1766255E-03 (-0.1170750E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0434703 magnetization
Broyden mixing:
rms(total) = 0.14475E-02 rms(broyden)= 0.14431E-02
rms(prec ) = 0.26658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6928
6.1161 2.6719 2.4767 1.4680 1.4680 1.1451 1.1451 1.0749 0.9073 0.9923
0.9923 0.7746 0.7746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.89571570
-Hartree energ DENC = -2863.20099423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35150725
PAW double counting = 5703.88403613 -5642.43642664
entropy T*S EENTRO = 0.02530538
eigenvalues EBANDS = -562.48863618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33434141 eV
energy without entropy = -90.35964679 energy(sigma->0) = -90.34277653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 569
total energy-change (2. order) :-0.8167687E-03 (-0.8571538E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0432936 magnetization
Broyden mixing:
rms(total) = 0.14435E-02 rms(broyden)= 0.14426E-02
rms(prec ) = 0.20665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8007
7.1215 3.2790 2.5170 1.9714 1.0160 1.0160 1.2884 1.2884 1.1633 1.1633
0.9246 0.9246 0.7683 0.7683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.89571570
-Hartree energ DENC = -2863.24333729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35109791
PAW double counting = 5706.15870767 -5644.71176409
entropy T*S EENTRO = 0.02526102
eigenvalues EBANDS = -562.44599028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33515817 eV
energy without entropy = -90.36041919 energy(sigma->0) = -90.34357851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3015961E-03 (-0.3760288E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0434405 magnetization
Broyden mixing:
rms(total) = 0.84281E-03 rms(broyden)= 0.84210E-03
rms(prec ) = 0.12694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8097
7.3253 3.5608 2.4750 2.2963 1.3143 1.3143 1.0548 1.0548 1.2135 1.0110
1.0110 0.9478 0.9478 0.8096 0.8096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.89571570
-Hartree energ DENC = -2863.20476609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34709745
PAW double counting = 5704.64681766 -5643.19944257
entropy T*S EENTRO = 0.02523572
eigenvalues EBANDS = -562.48126884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33545977 eV
energy without entropy = -90.36069549 energy(sigma->0) = -90.34387168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1077917E-03 (-0.3296958E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0436057 magnetization
Broyden mixing:
rms(total) = 0.93930E-03 rms(broyden)= 0.93828E-03
rms(prec ) = 0.11904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8193
7.5558 3.8955 2.4544 2.4544 1.3964 1.3964 1.0620 1.0620 1.2429 1.2429
0.9890 0.9097 0.9484 0.9484 0.7752 0.7752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.89571570
-Hartree energ DENC = -2863.17832802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34577864
PAW double counting = 5703.47851651 -5642.03098426
entropy T*S EENTRO = 0.02530161
eigenvalues EBANDS = -562.50671894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33556756 eV
energy without entropy = -90.36086918 energy(sigma->0) = -90.34400143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.2480067E-04 (-0.6302354E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0435730 magnetization
Broyden mixing:
rms(total) = 0.42886E-03 rms(broyden)= 0.42845E-03
rms(prec ) = 0.60938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8417
7.8452 4.1327 2.6013 2.3868 1.5607 1.5607 1.0920 1.0920 1.2438 1.0642
1.0642 1.1426 1.1426 0.9185 0.9185 0.7712 0.7712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.89571570
-Hartree energ DENC = -2863.17810755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34602655
PAW double counting = 5703.85011598 -5642.40268971
entropy T*S EENTRO = 0.02531949
eigenvalues EBANDS = -562.50712401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33559236 eV
energy without entropy = -90.36091185 energy(sigma->0) = -90.34403219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 446
total energy-change (2. order) :-0.1937266E-04 (-0.1064510E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0434630 magnetization
Broyden mixing:
rms(total) = 0.31620E-03 rms(broyden)= 0.31573E-03
rms(prec ) = 0.41009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8670
7.9091 4.7286 2.9666 2.5438 2.0120 1.3057 1.3057 1.0862 1.0862 1.1671
1.1671 0.9713 0.9713 0.9181 0.9645 0.9645 0.7695 0.7695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.89571570
-Hartree energ DENC = -2863.18572148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34664901
PAW double counting = 5704.25346243 -5642.80620227
entropy T*S EENTRO = 0.02530806
eigenvalues EBANDS = -562.49997438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33561174 eV
energy without entropy = -90.36091979 energy(sigma->0) = -90.34404775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.4797335E-05 (-0.1885157E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0434630 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.89571570
-Hartree energ DENC = -2863.18482927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34664819
PAW double counting = 5704.09814908 -5642.65083780
entropy T*S EENTRO = 0.02529927
eigenvalues EBANDS = -562.50091290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33561653 eV
energy without entropy = -90.36091580 energy(sigma->0) = -90.34404962
--------------------------------------------------------------------------------------------------------
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 -79.8389 2 -79.7157 3 -79.5968 4 -79.4527 5 -93.1642
6 -93.2201 7 -92.8060 8 -92.8718 9 -39.7242 10 -39.6853
11 -39.7786 12 -39.7400 13 -39.4368 14 -39.2984 15 -39.8260
16 -39.8579 17 -39.7290 18 -43.8293
E-fermi : -5.7915 XC(G=0): -2.6424 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1946 2.00000
2 -23.9445 2.00000
3 -23.6179 2.00000
4 -23.3315 2.00000
5 -14.1382 2.00000
6 -13.4170 2.00000
7 -12.5998 2.00000
8 -11.6745 2.00000
9 -10.5737 2.00000
10 -9.6435 2.00000
11 -9.5633 2.00000
12 -9.2423 2.00000
13 -8.8766 2.00000
14 -8.7320 2.00000
15 -8.4528 2.00000
16 -8.0271 2.00000
17 -7.7841 2.00000
18 -7.7676 2.00000
19 -7.2408 2.00000
20 -6.9116 2.00000
21 -6.7625 2.00000
22 -6.4931 2.00001
23 -6.3122 2.00144
24 -5.9982 2.05647
25 -5.9386 1.94317
26 -0.0623 0.00000
27 0.0533 0.00000
28 0.3489 0.00000
29 0.6209 0.00000
30 0.6865 0.00000
31 1.3822 0.00000
32 1.3896 0.00000
33 1.5303 0.00000
34 1.6710 0.00000
35 1.7085 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1951 2.00000
2 -23.9450 2.00000
3 -23.6182 2.00000
4 -23.3321 2.00000
5 -14.1384 2.00000
6 -13.4175 2.00000
7 -12.6002 2.00000
8 -11.6746 2.00000
9 -10.5744 2.00000
10 -9.6422 2.00000
11 -9.5629 2.00000
12 -9.2417 2.00000
13 -8.8825 2.00000
14 -8.7329 2.00000
15 -8.4508 2.00000
16 -8.0334 2.00000
17 -7.7825 2.00000
18 -7.7626 2.00000
19 -7.2426 2.00000
20 -6.9156 2.00000
21 -6.7624 2.00000
22 -6.4949 2.00001
23 -6.3130 2.00142
24 -5.9981 2.05643
25 -5.9403 1.94855
26 0.0037 0.00000
27 0.1965 0.00000
28 0.3523 0.00000
29 0.5614 0.00000
30 0.8515 0.00000
31 0.9714 0.00000
32 1.3032 0.00000
33 1.4859 0.00000
34 1.6293 0.00000
35 1.7236 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1951 2.00000
2 -23.9450 2.00000
3 -23.6185 2.00000
4 -23.3320 2.00000
5 -14.1382 2.00000
6 -13.4174 2.00000
7 -12.6011 2.00000
8 -11.6745 2.00000
9 -10.5705 2.00000
10 -9.6507 2.00000
11 -9.5615 2.00000
12 -9.2416 2.00000
13 -8.8750 2.00000
14 -8.7328 2.00000
15 -8.4576 2.00000
16 -8.0316 2.00000
17 -7.7837 2.00000
18 -7.7660 2.00000
19 -7.2410 2.00000
20 -6.9083 2.00000
21 -6.7654 2.00000
22 -6.4926 2.00001
23 -6.3151 2.00135
24 -5.9977 2.05612
25 -5.9367 1.93719
26 -0.0488 0.00000
27 0.1569 0.00000
28 0.5163 0.00000
29 0.5559 0.00000
30 0.6652 0.00000
31 1.0185 0.00000
32 1.3871 0.00000
33 1.5053 0.00000
34 1.5740 0.00000
35 1.6994 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1952 2.00000
2 -23.9450 2.00000
3 -23.6184 2.00000
4 -23.3320 2.00000
5 -14.1384 2.00000
6 -13.4173 2.00000
7 -12.6002 2.00000
8 -11.6750 2.00000
9 -10.5740 2.00000
10 -9.6437 2.00000
11 -9.5637 2.00000
12 -9.2427 2.00000
13 -8.8770 2.00000
14 -8.7325 2.00000
15 -8.4535 2.00000
16 -8.0276 2.00000
17 -7.7848 2.00000
18 -7.7682 2.00000
19 -7.2415 2.00000
20 -6.9126 2.00000
21 -6.7632 2.00000
22 -6.4939 2.00001
23 -6.3128 2.00142
24 -5.9988 2.05701
25 -5.9394 1.94581
26 -0.0596 0.00000
27 0.0591 0.00000
28 0.4743 0.00000
29 0.6715 0.00000
30 0.7426 0.00000
31 0.9776 0.00000
32 1.3954 0.00000
33 1.4931 0.00000
34 1.6092 0.00000
35 1.6667 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1950 2.00000
2 -23.9450 2.00000
3 -23.6184 2.00000
4 -23.3320 2.00000
5 -14.1381 2.00000
6 -13.4176 2.00000
7 -12.6010 2.00000
8 -11.6743 2.00000
9 -10.5708 2.00000
10 -9.6489 2.00000
11 -9.5607 2.00000
12 -9.2404 2.00000
13 -8.8803 2.00000
14 -8.7333 2.00000
15 -8.4550 2.00000
16 -8.0375 2.00000
17 -7.7814 2.00000
18 -7.7605 2.00000
19 -7.2421 2.00000
20 -6.9113 2.00000
21 -6.7648 2.00000
22 -6.4935 2.00001
23 -6.3151 2.00134
24 -5.9969 2.05536
25 -5.9378 1.94059
26 0.0260 0.00000
27 0.2487 0.00000
28 0.5202 0.00000
29 0.6250 0.00000
30 0.7157 0.00000
31 1.0795 0.00000
32 1.2701 0.00000
33 1.2895 0.00000
34 1.4179 0.00000
35 1.5180 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1950 2.00000
2 -23.9449 2.00000
3 -23.6183 2.00000
4 -23.3321 2.00000
5 -14.1382 2.00000
6 -13.4174 2.00000
7 -12.6010 2.00000
8 -11.6746 2.00000
9 -10.5704 2.00000
10 -9.6506 2.00000
11 -9.5615 2.00000
12 -9.2414 2.00000
13 -8.8749 2.00000
14 -8.7327 2.00000
15 -8.4578 2.00000
16 -8.0315 2.00000
17 -7.7837 2.00000
18 -7.7659 2.00000
19 -7.2411 2.00000
20 -6.9083 2.00000
21 -6.7654 2.00000
22 -6.4927 2.00001
23 -6.3151 2.00135
24 -5.9976 2.05602
25 -5.9367 1.93713
26 -0.0439 0.00000
27 0.1299 0.00000
28 0.5633 0.00000
29 0.7142 0.00000
30 0.8086 0.00000
31 0.9962 0.00000
32 1.1016 0.00000
33 1.3827 0.00000
34 1.4357 0.00000
35 1.6173 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1951 2.00000
2 -23.9451 2.00000
3 -23.6182 2.00000
4 -23.3320 2.00000
5 -14.1384 2.00000
6 -13.4175 2.00000
7 -12.6001 2.00000
8 -11.6747 2.00000
9 -10.5743 2.00000
10 -9.6422 2.00000
11 -9.5629 2.00000
12 -9.2416 2.00000
13 -8.8824 2.00000
14 -8.7330 2.00000
15 -8.4509 2.00000
16 -8.0334 2.00000
17 -7.7823 2.00000
18 -7.7626 2.00000
19 -7.2424 2.00000
20 -6.9157 2.00000
21 -6.7624 2.00000
22 -6.4948 2.00001
23 -6.3130 2.00142
24 -5.9979 2.05628
25 -5.9404 1.94877
26 0.0035 0.00000
27 0.1719 0.00000
28 0.4794 0.00000
29 0.5975 0.00000
30 0.9433 0.00000
31 1.0232 0.00000
32 1.1352 0.00000
33 1.2872 0.00000
34 1.5594 0.00000
35 1.6160 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1947 2.00000
2 -23.9446 2.00000
3 -23.6180 2.00000
4 -23.3317 2.00000
5 -14.1380 2.00000
6 -13.4174 2.00000
7 -12.6008 2.00000
8 -11.6738 2.00000
9 -10.5705 2.00000
10 -9.6487 2.00000
11 -9.5605 2.00000
12 -9.2400 2.00000
13 -8.8800 2.00000
14 -8.7328 2.00000
15 -8.4548 2.00000
16 -8.0370 2.00000
17 -7.7807 2.00000
18 -7.7601 2.00000
19 -7.2415 2.00000
20 -6.9110 2.00000
21 -6.7639 2.00000
22 -6.4930 2.00001
23 -6.3144 2.00137
24 -5.9963 2.05484
25 -5.9373 1.93910
26 0.0387 0.00000
27 0.1913 0.00000
28 0.5761 0.00000
29 0.7332 0.00000
30 0.8889 0.00000
31 1.0920 0.00000
32 1.1935 0.00000
33 1.2229 0.00000
34 1.2845 0.00000
35 1.4690 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
13.705 -16.794 -0.025 -0.025 0.001 0.032 0.032 -0.002
-16.794 20.610 0.032 0.032 -0.002 -0.041 -0.041 0.002
-0.025 0.032 -10.280 0.011 -0.054 12.703 -0.014 0.072
-0.025 0.032 0.011 -10.266 0.043 -0.014 12.684 -0.057
0.001 -0.002 -0.054 0.043 -10.390 0.072 -0.057 12.850
0.032 -0.041 12.703 -0.014 0.072 -15.618 0.019 -0.096
0.032 -0.041 -0.014 12.684 -0.057 0.019 -15.593 0.076
-0.002 0.002 0.072 -0.057 12.850 -0.096 0.076 -15.815
total augmentation occupancy for first ion, spin component: 1
3.020 0.579 0.088 0.086 -0.008 0.035 0.034 -0.003
0.579 0.140 0.083 0.082 -0.005 0.016 0.015 -0.001
0.088 0.083 2.269 -0.025 0.112 0.281 -0.015 0.074
0.086 0.082 -0.025 2.253 -0.084 -0.015 0.264 -0.058
-0.008 -0.005 0.112 -0.084 2.504 0.074 -0.058 0.434
0.035 0.016 0.281 -0.015 0.074 0.039 -0.005 0.021
0.034 0.015 -0.015 0.264 -0.058 -0.005 0.036 -0.016
-0.003 -0.001 0.074 -0.058 0.434 0.021 -0.016 0.083
------------------------ 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 713.27097 898.04048 -718.41767 -66.93563 -35.84363 -324.16483
Hartree 1386.65178 1358.43633 118.08681 -40.55078 -23.67850 -217.89094
E(xc) -204.12482 -203.54283 -204.24178 -0.05885 -0.03595 -0.31023
Local -2684.38737 -2818.46598 21.14462 104.37675 57.41422 526.86349
n-local 15.94629 15.50473 17.61734 -0.01310 0.11305 0.09499
augment 7.69832 7.14234 6.98973 0.10406 0.07346 0.77633
Kinetic 754.48443 731.83373 747.82034 2.77034 1.58914 14.03767
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9273550 -3.5181391 -3.4675554 -0.3072135 -0.3682215 -0.5935208
in kB -4.6901418 -5.6366827 -5.5556387 -0.4922105 -0.5899562 -0.9509256
external PRESSURE = -5.2941544 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
-----------------------------------------------------------------------------------------------
-.417E+02 0.151E+03 0.797E+02 0.423E+02 -.161E+03 -.901E+02 -.418E+00 0.105E+02 0.104E+02 -.286E-03 -.210E-03 0.199E-03
-.103E+03 -.680E+02 -.661E+02 0.104E+03 0.689E+02 0.878E+02 -.147E+01 -.750E+00 -.218E+02 0.273E-03 -.290E-03 0.134E-02
0.111E+03 0.732E+02 -.982E+02 -.122E+03 -.776E+02 0.104E+03 0.112E+02 0.405E+01 -.595E+01 0.231E-03 -.578E-03 0.359E-03
0.141E+03 -.138E+03 0.640E+02 -.175E+03 0.150E+03 -.540E+02 0.330E+02 -.120E+02 -.101E+02 0.717E-03 -.377E-03 0.908E-04
0.699E+02 0.160E+03 -.834E+01 -.714E+02 -.163E+03 0.847E+01 0.136E+01 0.302E+01 -.108E+00 -.125E-03 0.176E-03 0.428E-03
-.142E+03 0.732E+02 0.580E+02 0.146E+03 -.742E+02 -.595E+02 -.340E+01 0.113E+01 0.167E+01 -.637E-04 0.128E-02 0.628E-03
0.180E+02 -.792E+02 -.142E+03 -.179E+02 0.814E+02 0.145E+03 0.650E-01 -.209E+01 -.274E+01 0.426E-03 -.809E-03 0.579E-03
-.274E+02 -.140E+03 0.561E+02 0.271E+02 0.144E+03 -.577E+02 0.455E+00 -.349E+01 0.156E+01 0.607E-04 -.127E-02 0.722E-03
0.143E+01 0.395E+02 -.349E+02 -.106E+01 -.416E+02 0.373E+02 -.360E+00 0.207E+01 -.237E+01 0.663E-05 -.130E-04 0.103E-03
0.304E+02 0.294E+02 0.331E+02 -.322E+02 -.305E+02 -.353E+02 0.175E+01 0.112E+01 0.238E+01 0.279E-04 0.209E-05 0.184E-04
-.226E+02 0.962E+01 0.488E+02 0.234E+02 -.972E+01 -.519E+02 -.784E+00 0.611E-01 0.307E+01 0.991E-05 -.677E-05 -.566E-04
-.393E+02 0.251E+02 -.201E+02 0.415E+02 -.265E+02 0.218E+02 -.227E+01 0.131E+01 -.181E+01 0.639E-05 0.775E-04 0.866E-04
0.299E+02 -.103E+02 -.444E+02 -.324E+02 0.106E+02 0.469E+02 0.223E+01 -.280E+00 -.242E+01 -.207E-04 -.807E-04 0.905E-04
-.224E+02 -.266E+02 -.350E+02 0.250E+02 0.277E+02 0.357E+02 -.269E+01 -.120E+01 -.967E+00 0.107E-03 -.365E-04 0.552E-04
0.116E+01 -.359E+02 -.209E+02 -.218E+01 0.378E+02 0.232E+02 0.102E+01 -.204E+01 -.219E+01 -.402E-04 0.698E-05 0.737E-04
0.149E+02 -.168E+02 0.395E+02 -.168E+02 0.168E+02 -.417E+02 0.201E+01 0.769E-01 0.224E+01 -.308E-04 -.211E-04 -.441E-05
-.315E+02 -.242E+02 0.190E+02 0.341E+02 0.252E+02 -.201E+02 -.269E+01 -.104E+01 0.108E+01 -.250E-04 -.454E-04 0.156E-04
-.234E+02 -.214E+02 0.927E+02 0.270E+02 0.220E+02 -.999E+02 -.359E+01 -.602E+00 0.741E+01 0.325E-03 -.126E-04 -.458E-03
-----------------------------------------------------------------------------------------------
-.354E+02 0.226E+00 0.207E+02 0.249E-13 0.320E-13 0.284E-13 0.354E+02 -.214E+00 -.207E+02 0.160E-02 -.221E-02 0.427E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70016 2.63899 4.90100 0.186165 0.141176 0.034988
5.96501 5.02890 5.22799 -0.077664 0.096882 -0.112069
2.53626 3.66294 6.21362 0.214467 -0.356243 -0.028103
1.68637 6.01500 5.25452 -0.084610 0.224546 -0.114855
3.23936 2.32962 5.57996 -0.149686 0.096646 0.024385
6.10819 3.46040 4.73291 0.103988 0.179387 0.132060
2.34640 5.25659 6.56021 0.157712 0.075369 -0.080941
5.77757 6.55495 4.59609 0.160500 -0.087261 -0.073845
3.41285 1.34987 6.68792 0.010459 -0.042014 -0.042196
2.40400 1.79669 4.46483 -0.057621 0.004268 0.120083
6.47310 3.43713 3.29078 -0.011171 -0.036486 -0.054152
7.16257 2.83644 5.58015 -0.080268 -0.033006 -0.015824
1.35182 5.38056 7.63394 -0.230135 0.030241 0.119464
3.65516 5.83739 7.00620 -0.119907 -0.105714 -0.200243
5.29551 7.50757 5.63179 -0.002341 -0.103714 0.094335
4.76567 6.50467 3.49094 0.022899 0.009806 -0.003688
7.08511 7.05634 4.06251 -0.111577 -0.081755 -0.005130
2.13575 6.07111 4.39524 0.068789 -0.012129 0.205731
-----------------------------------------------------------------------------------
total drift: 0.007172 0.010226 0.017407
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3356165326 eV
energy without entropy= -90.3609158035 energy(sigma->0) = -90.34404962
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.004 4.218
2 1.237 2.959 0.005 4.201
3 1.233 2.983 0.004 4.220
4 1.242 2.953 0.010 4.205
5 0.670 0.954 0.312 1.936
6 0.671 0.954 0.305 1.930
7 0.673 0.964 0.305 1.942
8 0.687 0.972 0.197 1.856
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.155 0.001 0.000 0.156
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.858
User time (sec): 157.994
System time (sec): 0.864
Elapsed time (sec): 159.005
Maximum memory used (kb): 894320.
Average memory used (kb): N/A
Minor page faults: 173710
Major page faults: 0
Voluntary context switches: 2681