./iterations/neb0_image02_iter43_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 22:28:36
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 0.468 0.237 0.475- 5 1.64 6 1.64
2 0.543 0.475 0.374- 6 1.64 8 1.65
3 0.334 0.378 0.660- 7 1.64 5 1.64
4 0.281 0.635 0.602- 18 0.99 7 1.63
5 0.329 0.245 0.563- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.595 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.269 0.517 0.715- 13 1.48 14 1.49 4 1.63 3 1.64
8 0.530 0.639 0.379- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.323 0.123 0.646- 5 1.48
10 0.214 0.253 0.469- 5 1.48
11 0.668 0.258 0.326- 6 1.48
12 0.684 0.352 0.550- 6 1.49
13 0.123 0.499 0.737- 7 1.48
14 0.341 0.550 0.842- 7 1.49
15 0.387 0.677 0.359- 8 1.49
16 0.613 0.701 0.271- 8 1.50
17 0.571 0.689 0.515- 8 1.50
18 0.337 0.715 0.614- 4 0.99
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)
0.467523320 0.237274130 0.475287120
0.543460740 0.474956580 0.374421160
0.334344770 0.377671380 0.659806500
0.280668080 0.634514690 0.602492020
0.329359030 0.245310370 0.562632060
0.595403470 0.330926790 0.432301970
0.268699190 0.516824030 0.715329270
0.529629710 0.638971830 0.379348810
0.322502230 0.123391110 0.646338220
0.214344740 0.252885710 0.469402190
0.667599280 0.257572380 0.325671180
0.684140690 0.351515120 0.550223400
0.122967980 0.499206590 0.737155640
0.340857210 0.549753700 0.841767950
0.387047750 0.677023190 0.358620870
0.612903360 0.700841820 0.270972610
0.571170170 0.689205720 0.514986860
0.337464420 0.714672840 0.614300160
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)
0.46752332 0.23727413 0.47528712
0.54346074 0.47495658 0.37442116
0.33434477 0.37767138 0.65980650
0.28066808 0.63451469 0.60249202
0.32935903 0.24531037 0.56263206
0.59540347 0.33092679 0.43230197
0.26869919 0.51682403 0.71532927
0.52962971 0.63897183 0.37934881
0.32250223 0.12339111 0.64633822
0.21434474 0.25288571 0.46940219
0.66759928 0.25757238 0.32567118
0.68414069 0.35151512 0.55022340
0.12296798 0.49920659 0.73715564
0.34085721 0.54975370 0.84176795
0.38704775 0.67702319 0.35862087
0.61290336 0.70084182 0.27097261
0.57117017 0.68920572 0.51498686
0.33746442 0.71467284 0.61430016
position of ions in cartesian coordinates (Angst):
4.67523320 2.37274130 4.75287120
5.43460740 4.74956580 3.74421160
3.34344770 3.77671380 6.59806500
2.80668080 6.34514690 6.02492020
3.29359030 2.45310370 5.62632060
5.95403470 3.30926790 4.32301970
2.68699190 5.16824030 7.15329270
5.29629710 6.38971830 3.79348810
3.22502230 1.23391110 6.46338220
2.14344740 2.52885710 4.69402190
6.67599280 2.57572380 3.25671180
6.84140690 3.51515120 5.50223400
1.22967980 4.99206590 7.37155640
3.40857210 5.49753700 8.41767950
3.87047750 6.77023190 3.58620870
6.12903360 7.00841820 2.70972610
5.71170170 6.89205720 5.14986860
3.37464420 7.14672840 6.14300160
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4065 (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) : 0.3684925E+03 (-0.1429736E+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 = 919.51389735
-Hartree energ DENC = -2713.20628709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94838704
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00583069
eigenvalues EBANDS = -270.48244847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.49253614 eV
energy without entropy = 368.49836683 energy(sigma->0) = 368.49447970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3641966E+03 (-0.3493644E+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 = 919.51389735
-Hartree energ DENC = -2713.20628709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94838704
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00461004
eigenvalues EBANDS = -634.68952790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.29589744 eV
energy without entropy = 4.29128739 energy(sigma->0) = 4.29436076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9986222E+02 (-0.9952593E+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 = 919.51389735
-Hartree energ DENC = -2713.20628709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94838704
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02046691
eigenvalues EBANDS = -734.56760620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56632399 eV
energy without entropy = -95.58679090 energy(sigma->0) = -95.57314629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4584496E+01 (-0.4574159E+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 = 919.51389735
-Hartree energ DENC = -2713.20628709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94838704
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03122422
eigenvalues EBANDS = -739.16285972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15082021 eV
energy without entropy = -100.18204443 energy(sigma->0) = -100.16122828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8904102E-01 (-0.8900050E-01)
number of electron 49.9999903 magnetization
augmentation part 2.6720813 magnetization
Broyden mixing:
rms(total) = 0.22318E+01 rms(broyden)= 0.22308E+01
rms(prec ) = 0.27407E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.51389735
-Hartree energ DENC = -2713.20628709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94838704
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03067699
eigenvalues EBANDS = -739.25135352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23986123 eV
energy without entropy = -100.27053823 energy(sigma->0) = -100.25008690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8611811E+01 (-0.3071103E+01)
number of electron 49.9999919 magnetization
augmentation part 2.1130086 magnetization
Broyden mixing:
rms(total) = 0.11753E+01 rms(broyden)= 0.11749E+01
rms(prec ) = 0.13096E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
1.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.51389735
-Hartree energ DENC = -2816.25263290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67855924
PAW double counting = 3121.46333167 -3059.88509269
entropy T*S EENTRO = 0.02090120
eigenvalues EBANDS = -632.80216520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62805014 eV
energy without entropy = -91.64895133 energy(sigma->0) = -91.63501720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8372467E+00 (-0.1822091E+00)
number of electron 49.9999921 magnetization
augmentation part 2.0250033 magnetization
Broyden mixing:
rms(total) = 0.48330E+00 rms(broyden)= 0.48324E+00
rms(prec ) = 0.59085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
1.1347 1.3929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.51389735
-Hartree energ DENC = -2842.85962922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78228499
PAW double counting = 4778.52809936 -4717.07383478
entropy T*S EENTRO = 0.02113835
eigenvalues EBANDS = -607.33791073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79080348 eV
energy without entropy = -90.81194183 energy(sigma->0) = -90.79784960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3879665E+00 (-0.5619698E-01)
number of electron 49.9999920 magnetization
augmentation part 2.0477058 magnetization
Broyden mixing:
rms(total) = 0.16879E+00 rms(broyden)= 0.16878E+00
rms(prec ) = 0.23108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
2.2083 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.51389735
-Hartree energ DENC = -2858.09726344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02130675
PAW double counting = 5501.73403523 -5440.28459079
entropy T*S EENTRO = 0.02056996
eigenvalues EBANDS = -592.94594325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40283700 eV
energy without entropy = -90.42340696 energy(sigma->0) = -90.40969365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8967587E-01 (-0.1420852E-01)
number of electron 49.9999919 magnetization
augmentation part 2.0513235 magnetization
Broyden mixing:
rms(total) = 0.43670E-01 rms(broyden)= 0.43646E-01
rms(prec ) = 0.87754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
2.3423 1.1124 1.1124 1.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.51389735
-Hartree energ DENC = -2874.36841660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05563536
PAW double counting = 5818.52217050 -5757.12862838
entropy T*S EENTRO = 0.02066664
eigenvalues EBANDS = -577.56363720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31316113 eV
energy without entropy = -90.33382776 energy(sigma->0) = -90.32005001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6543996E-02 (-0.4148972E-02)
number of electron 49.9999920 magnetization
augmentation part 2.0408181 magnetization
Broyden mixing:
rms(total) = 0.31021E-01 rms(broyden)= 0.31008E-01
rms(prec ) = 0.55279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5265
2.2588 2.2588 0.8970 1.1090 1.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.51389735
-Hartree energ DENC = -2882.78308294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40087933
PAW double counting = 5850.77985285 -5789.39882424
entropy T*S EENTRO = 0.02063976
eigenvalues EBANDS = -569.47513045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30661713 eV
energy without entropy = -90.32725690 energy(sigma->0) = -90.31349705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3539989E-02 (-0.6534340E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0421192 magnetization
Broyden mixing:
rms(total) = 0.15913E-01 rms(broyden)= 0.15912E-01
rms(prec ) = 0.34940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
2.6744 2.0591 1.0568 1.0568 1.1777 1.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.51389735
-Hartree energ DENC = -2884.57574352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39004833
PAW double counting = 5804.41876188 -5743.00744422
entropy T*S EENTRO = 0.02066677
eigenvalues EBANDS = -567.70549490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31015712 eV
energy without entropy = -90.33082389 energy(sigma->0) = -90.31704604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3174556E-02 (-0.6207460E-03)
number of electron 49.9999919 magnetization
augmentation part 2.0462317 magnetization
Broyden mixing:
rms(total) = 0.11799E-01 rms(broyden)= 0.11789E-01
rms(prec ) = 0.23017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5337
2.6976 2.6063 0.9633 1.1435 1.1435 1.0910 1.0910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.51389735
-Hartree energ DENC = -2886.93778613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45146933
PAW double counting = 5798.31220653 -5736.88699754
entropy T*S EENTRO = 0.02071422
eigenvalues EBANDS = -565.42198662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31333168 eV
energy without entropy = -90.33404590 energy(sigma->0) = -90.32023642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.3253715E-02 (-0.9145682E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0462183 magnetization
Broyden mixing:
rms(total) = 0.78716E-02 rms(broyden)= 0.78712E-02
rms(prec ) = 0.14980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6899
3.6328 2.4426 2.1390 0.9347 1.0841 1.0841 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.51389735
-Hartree energ DENC = -2887.91151491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43495606
PAW double counting = 5777.07744320 -5715.64664951
entropy T*S EENTRO = 0.02071109
eigenvalues EBANDS = -564.44057986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31658539 eV
energy without entropy = -90.33729648 energy(sigma->0) = -90.32348909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3044605E-02 (-0.1596297E-03)
number of electron 49.9999920 magnetization
augmentation part 2.0443696 magnetization
Broyden mixing:
rms(total) = 0.54633E-02 rms(broyden)= 0.54593E-02
rms(prec ) = 0.91124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7489
4.5226 2.6004 2.2923 1.1497 1.1497 1.0480 0.9169 1.0305 1.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.51389735
-Hartree energ DENC = -2889.45591926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47583776
PAW double counting = 5791.62401545 -5730.19542634
entropy T*S EENTRO = 0.02070209
eigenvalues EBANDS = -562.93788825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31963000 eV
energy without entropy = -90.34033209 energy(sigma->0) = -90.32653069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.2551166E-02 (-0.5489978E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0438893 magnetization
Broyden mixing:
rms(total) = 0.32946E-02 rms(broyden)= 0.32926E-02
rms(prec ) = 0.52390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7463
5.1183 2.6764 2.2355 1.0484 1.0484 1.3532 1.0901 1.0901 0.9129 0.8896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.51389735
-Hartree energ DENC = -2889.81677193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47819819
PAW double counting = 5792.36710378 -5730.94015171
entropy T*S EENTRO = 0.02068527
eigenvalues EBANDS = -562.58029331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32218116 eV
energy without entropy = -90.34286643 energy(sigma->0) = -90.32907625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1082663E-02 (-0.2629974E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0448207 magnetization
Broyden mixing:
rms(total) = 0.27665E-02 rms(broyden)= 0.27651E-02
rms(prec ) = 0.41186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8660
6.0283 3.0087 2.5348 1.8087 1.1216 1.1216 1.0377 1.0377 0.9094 0.9589
0.9589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.51389735
-Hartree energ DENC = -2889.81095032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47029798
PAW double counting = 5789.55762631 -5728.12793332
entropy T*S EENTRO = 0.02067198
eigenvalues EBANDS = -562.58202501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32326383 eV
energy without entropy = -90.34393581 energy(sigma->0) = -90.33015449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.9714638E-03 (-0.1254552E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0451584 magnetization
Broyden mixing:
rms(total) = 0.19057E-02 rms(broyden)= 0.19053E-02
rms(prec ) = 0.25932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8443
6.4116 3.0221 2.4381 2.0861 1.0033 1.0033 1.1018 1.1018 1.0594 1.0594
0.9798 0.8643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.51389735
-Hartree energ DENC = -2889.89185476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46952403
PAW double counting = 5790.91862564 -5729.48847427
entropy T*S EENTRO = 0.02067209
eigenvalues EBANDS = -562.50177657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32423529 eV
energy without entropy = -90.34490739 energy(sigma->0) = -90.33112599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2641038E-03 (-0.9055095E-05)
number of electron 49.9999919 magnetization
augmentation part 2.0447953 magnetization
Broyden mixing:
rms(total) = 0.95983E-03 rms(broyden)= 0.95811E-03
rms(prec ) = 0.13740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9218
6.9884 3.6145 2.5403 2.3097 1.4318 0.9911 0.9911 1.0834 1.0834 1.0719
1.0719 0.9031 0.9031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.51389735
-Hartree energ DENC = -2889.87750944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46844551
PAW double counting = 5791.27531012 -5729.84528427
entropy T*S EENTRO = 0.02066966
eigenvalues EBANDS = -562.51517952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32449939 eV
energy without entropy = -90.34516905 energy(sigma->0) = -90.33138928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.1880882E-03 (-0.1819491E-05)
number of electron 49.9999919 magnetization
augmentation part 2.0447841 magnetization
Broyden mixing:
rms(total) = 0.73776E-03 rms(broyden)= 0.73768E-03
rms(prec ) = 0.95285E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9492
7.3125 3.9932 2.6199 2.3814 1.8910 1.0040 1.0040 1.1080 1.1080 1.0424
1.0424 0.9439 0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.51389735
-Hartree energ DENC = -2889.85163737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46719769
PAW double counting = 5791.53714445 -5730.10692139
entropy T*S EENTRO = 0.02065759
eigenvalues EBANDS = -562.54017699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32468748 eV
energy without entropy = -90.34534507 energy(sigma->0) = -90.33157335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6734733E-04 (-0.1179486E-05)
number of electron 49.9999919 magnetization
augmentation part 2.0446755 magnetization
Broyden mixing:
rms(total) = 0.40005E-03 rms(broyden)= 0.39984E-03
rms(prec ) = 0.51188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9496
7.5455 4.2567 2.7148 2.4271 1.7293 1.0243 1.0243 1.1142 1.1142 1.2925
1.1335 1.1335 0.9050 0.9141 0.9141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.51389735
-Hartree energ DENC = -2889.86370794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46845415
PAW double counting = 5791.95888326 -5730.52913521
entropy T*S EENTRO = 0.02065629
eigenvalues EBANDS = -562.52895392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32475483 eV
energy without entropy = -90.34541112 energy(sigma->0) = -90.33164026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.2890036E-04 (-0.3460188E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0446606 magnetization
Broyden mixing:
rms(total) = 0.28400E-03 rms(broyden)= 0.28395E-03
rms(prec ) = 0.36609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9827
7.7811 4.6376 2.6044 2.6044 2.0218 2.0218 1.0137 1.0137 1.1293 1.1293
1.0538 1.0538 0.9216 0.9216 0.9076 0.9076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.51389735
-Hartree energ DENC = -2889.86004936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46822729
PAW double counting = 5791.54354977 -5730.11399539
entropy T*S EENTRO = 0.02066258
eigenvalues EBANDS = -562.53222717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32478373 eV
energy without entropy = -90.34544631 energy(sigma->0) = -90.33167126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.1513966E-04 (-0.2999990E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0447158 magnetization
Broyden mixing:
rms(total) = 0.14980E-03 rms(broyden)= 0.14970E-03
rms(prec ) = 0.19396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9401
7.8021 4.7658 2.6953 2.6953 2.0216 2.0216 0.9986 0.9986 1.0066 1.0066
1.0934 1.0934 1.0227 1.0227 0.9203 0.9203 0.8970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.51389735
-Hartree energ DENC = -2889.85199000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46775992
PAW double counting = 5791.09906549 -5729.66948011
entropy T*S EENTRO = 0.02066424
eigenvalues EBANDS = -562.53986695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32479887 eV
energy without entropy = -90.34546311 energy(sigma->0) = -90.33168695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2270402E-05 (-0.1031959E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0447158 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.51389735
-Hartree energ DENC = -2889.84961257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46765178
PAW double counting = 5791.00120847 -5729.57153474
entropy T*S EENTRO = 0.02065974
eigenvalues EBANDS = -562.54222237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32480114 eV
energy without entropy = -90.34546088 energy(sigma->0) = -90.33168772
--------------------------------------------------------------------------------------------------------
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 -79.6478 2 -79.6619 3 -79.6877 4 -79.6776 5 -93.1090
6 -93.0485 7 -92.9374 8 -92.7423 9 -39.7371 10 -39.7071
11 -39.5813 12 -39.5743 13 -39.4736 14 -39.5956 15 -39.5408
16 -39.6580 17 -39.7178 18 -43.8286
E-fermi : -5.7501 XC(G=0): -2.6438 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2387 2.00000
2 -23.9980 2.00000
3 -23.6498 2.00000
4 -23.3374 2.00000
5 -14.0690 2.00000
6 -13.4452 2.00000
7 -12.6125 2.00000
8 -11.5571 2.00000
9 -10.4924 2.00000
10 -9.8592 2.00000
11 -9.4561 2.00000
12 -9.3442 2.00000
13 -8.9438 2.00000
14 -8.5649 2.00000
15 -8.5182 2.00000
16 -8.1827 2.00000
17 -7.8521 2.00000
18 -7.5781 2.00000
19 -7.1138 2.00000
20 -6.8822 2.00000
21 -6.8509 2.00000
22 -6.4334 2.00002
23 -6.2760 2.00127
24 -6.0990 2.03332
25 -5.9044 1.96464
26 -0.0504 0.00000
27 0.0775 0.00000
28 0.5792 0.00000
29 0.6606 0.00000
30 0.7210 0.00000
31 1.1750 0.00000
32 1.3686 0.00000
33 1.5364 0.00000
34 1.5994 0.00000
35 1.8033 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2391 2.00000
2 -23.9985 2.00000
3 -23.6503 2.00000
4 -23.3379 2.00000
5 -14.0693 2.00000
6 -13.4455 2.00000
7 -12.6129 2.00000
8 -11.5577 2.00000
9 -10.4918 2.00000
10 -9.8594 2.00000
11 -9.4578 2.00000
12 -9.3451 2.00000
13 -8.9438 2.00000
14 -8.5653 2.00000
15 -8.5177 2.00000
16 -8.1830 2.00000
17 -7.8532 2.00000
18 -7.5785 2.00000
19 -7.1160 2.00000
20 -6.8834 2.00000
21 -6.8522 2.00000
22 -6.4349 2.00001
23 -6.2774 2.00123
24 -6.0936 2.03557
25 -5.9095 1.97851
26 -0.0054 0.00000
27 0.1744 0.00000
28 0.5462 0.00000
29 0.7016 0.00000
30 0.7462 0.00000
31 0.9872 0.00000
32 1.3155 0.00000
33 1.4431 0.00000
34 1.6664 0.00000
35 1.7403 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2392 2.00000
2 -23.9986 2.00000
3 -23.6502 2.00000
4 -23.3379 2.00000
5 -14.0686 2.00000
6 -13.4452 2.00000
7 -12.6152 2.00000
8 -11.5578 2.00000
9 -10.4888 2.00000
10 -9.8589 2.00000
11 -9.4560 2.00000
12 -9.3490 2.00000
13 -8.9432 2.00000
14 -8.5651 2.00000
15 -8.5225 2.00000
16 -8.1841 2.00000
17 -7.8546 2.00000
18 -7.5774 2.00000
19 -7.1146 2.00000
20 -6.8809 2.00000
21 -6.8472 2.00000
22 -6.4391 2.00001
23 -6.2742 2.00133
24 -6.0997 2.03301
25 -5.8991 1.94907
26 -0.0737 0.00000
27 0.1217 0.00000
28 0.5039 0.00000
29 0.6600 0.00000
30 0.9847 0.00000
31 1.0198 0.00000
32 1.1244 0.00000
33 1.5276 0.00000
34 1.6098 0.00000
35 1.6730 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2392 2.00000
2 -23.9985 2.00000
3 -23.6502 2.00000
4 -23.3378 2.00000
5 -14.0693 2.00000
6 -13.4453 2.00000
7 -12.6130 2.00000
8 -11.5579 2.00000
9 -10.4922 2.00000
10 -9.8599 2.00000
11 -9.4575 2.00000
12 -9.3441 2.00000
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14 -8.5647 2.00000
15 -8.5184 2.00000
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19 -7.1163 2.00000
20 -6.8801 2.00000
21 -6.8519 2.00000
22 -6.4346 2.00001
23 -6.2771 2.00124
24 -6.0998 2.03297
25 -5.9057 1.96831
26 0.0060 0.00000
27 0.1714 0.00000
28 0.4922 0.00000
29 0.7120 0.00000
30 0.7267 0.00000
31 1.0457 0.00000
32 1.2763 0.00000
33 1.4652 0.00000
34 1.6429 0.00000
35 1.7023 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2391 2.00000
2 -23.9985 2.00000
3 -23.6503 2.00000
4 -23.3378 2.00000
5 -14.0685 2.00000
6 -13.4452 2.00000
7 -12.6152 2.00000
8 -11.5577 2.00000
9 -10.4879 2.00000
10 -9.8587 2.00000
11 -9.4573 2.00000
12 -9.3495 2.00000
13 -8.9426 2.00000
14 -8.5650 2.00000
15 -8.5215 2.00000
16 -8.1837 2.00000
17 -7.8551 2.00000
18 -7.5771 2.00000
19 -7.1157 2.00000
20 -6.8818 2.00000
21 -6.8477 2.00000
22 -6.4398 2.00001
23 -6.2751 2.00130
24 -6.0934 2.03567
25 -5.9037 1.96264
26 -0.0453 0.00000
27 0.1970 0.00000
28 0.5857 0.00000
29 0.6680 0.00000
30 0.8501 0.00000
31 1.0893 0.00000
32 1.2040 0.00000
33 1.3210 0.00000
34 1.5642 0.00000
35 1.6311 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2389 2.00000
2 -23.9985 2.00000
3 -23.6502 2.00000
4 -23.3380 2.00000
5 -14.0686 2.00000
6 -13.4450 2.00000
7 -12.6153 2.00000
8 -11.5580 2.00000
9 -10.4883 2.00000
10 -9.8593 2.00000
11 -9.4569 2.00000
12 -9.3486 2.00000
13 -8.9428 2.00000
14 -8.5644 2.00000
15 -8.5223 2.00000
16 -8.1840 2.00000
17 -7.8552 2.00000
18 -7.5776 2.00000
19 -7.1158 2.00000
20 -6.8785 2.00000
21 -6.8473 2.00000
22 -6.4396 2.00001
23 -6.2748 2.00131
24 -6.0996 2.03307
25 -5.8993 1.94970
26 -0.0121 0.00000
27 0.1748 0.00000
28 0.4779 0.00000
29 0.7103 0.00000
30 0.8470 0.00000
31 1.0465 0.00000
32 1.1732 0.00000
33 1.4550 0.00000
34 1.5138 0.00000
35 1.7040 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2391 2.00000
2 -23.9985 2.00000
3 -23.6501 2.00000
4 -23.3379 2.00000
5 -14.0693 2.00000
6 -13.4454 2.00000
7 -12.6131 2.00000
8 -11.5578 2.00000
9 -10.4913 2.00000
10 -9.8597 2.00000
11 -9.4587 2.00000
12 -9.3445 2.00000
13 -8.9435 2.00000
14 -8.5647 2.00000
15 -8.5173 2.00000
16 -8.1830 2.00000
17 -7.8538 2.00000
18 -7.5787 2.00000
19 -7.1179 2.00000
20 -6.8808 2.00000
21 -6.8522 2.00000
22 -6.4353 2.00001
23 -6.2779 2.00122
24 -6.0936 2.03560
25 -5.9100 1.97976
26 0.0215 0.00000
27 0.2566 0.00000
28 0.6085 0.00000
29 0.6457 0.00000
30 0.8458 0.00000
31 0.9720 0.00000
32 1.2290 0.00000
33 1.3396 0.00000
34 1.5010 0.00000
35 1.6400 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2388 2.00000
2 -23.9981 2.00000
3 -23.6498 2.00000
4 -23.3376 2.00000
5 -14.0684 2.00000
6 -13.4449 2.00000
7 -12.6150 2.00000
8 -11.5575 2.00000
9 -10.4872 2.00000
10 -9.8588 2.00000
11 -9.4579 2.00000
12 -9.3488 2.00000
13 -8.9420 2.00000
14 -8.5639 2.00000
15 -8.5208 2.00000
16 -8.1834 2.00000
17 -7.8553 2.00000
18 -7.5766 2.00000
19 -7.1170 2.00000
20 -6.8789 2.00000
21 -6.8468 2.00000
22 -6.4399 2.00001
23 -6.2750 2.00131
24 -6.0930 2.03585
25 -5.9034 1.96198
26 0.0038 0.00000
27 0.2416 0.00000
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29 0.6213 0.00000
30 0.9527 0.00000
31 1.1319 0.00000
32 1.1947 0.00000
33 1.3348 0.00000
34 1.5291 0.00000
35 1.5907 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
13.671 -16.751 -0.048 -0.022 0.006 0.060 0.028 -0.008
-16.751 20.553 0.061 0.028 -0.008 -0.077 -0.035 0.010
-0.048 0.061 -10.244 0.012 -0.037 12.653 -0.016 0.050
-0.022 0.028 0.012 -10.243 0.060 -0.016 12.651 -0.081
0.006 -0.008 -0.037 0.060 -10.335 0.050 -0.081 12.774
0.060 -0.077 12.653 -0.016 0.050 -15.547 0.021 -0.067
0.028 -0.035 -0.016 12.651 -0.081 0.021 -15.545 0.108
-0.008 0.010 0.050 -0.081 12.774 -0.067 0.108 -15.711
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.168 0.076 -0.021 0.068 0.031 -0.009
0.575 0.141 0.155 0.071 -0.019 0.031 0.014 -0.004
0.168 0.155 2.278 -0.021 0.072 0.286 -0.015 0.051
0.076 0.071 -0.021 2.291 -0.123 -0.015 0.287 -0.083
-0.021 -0.019 0.072 -0.123 2.460 0.051 -0.083 0.410
0.068 0.031 0.286 -0.015 0.051 0.040 -0.005 0.014
0.031 0.014 -0.015 0.287 -0.083 -0.005 0.042 -0.023
-0.009 -0.004 0.051 -0.083 0.410 0.014 -0.023 0.076
------------------------ 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 -31.96240 1076.71608 -125.24187 -58.59489 -40.87370 -591.92821
Hartree 732.75568 1464.90422 692.19547 -61.64713 -25.77229 -435.85118
E(xc) -204.39995 -203.43272 -204.51392 0.11119 0.02342 -0.26731
Local -1287.59052 -3085.18184 -1162.86260 128.71764 67.11167 1019.04081
n-local 17.27405 16.84945 16.05147 0.08495 -0.80399 -0.21664
augment 7.61774 5.95405 8.24702 -0.63000 0.02800 0.24260
Kinetic 756.17269 713.69642 766.25526 -8.23582 -0.12766 8.25898
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5996457 -2.9612958 -2.3361114 -0.1940621 -0.4145533 -0.7209452
in kB -4.1650934 -4.7445210 -3.7428646 -0.3109219 -0.6641879 -1.1550820
external PRESSURE = -4.2174930 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
-----------------------------------------------------------------------------------------------
-.360E+02 0.191E+03 0.639E+02 0.385E+02 -.211E+03 -.728E+02 -.240E+01 0.195E+02 0.890E+01 0.171E-04 -.365E-03 0.203E-03
-.549E+02 -.436E+02 0.136E+03 0.471E+02 0.396E+02 -.149E+03 0.786E+01 0.404E+01 0.127E+02 0.241E-03 0.971E-04 0.644E-05
0.162E+02 0.531E+02 -.138E+03 -.211E+01 -.547E+02 0.146E+03 -.141E+02 0.127E+01 -.834E+01 -.999E-04 -.318E-03 0.873E-04
0.101E+03 -.146E+03 0.383E+02 -.121E+03 0.139E+03 -.661E+02 0.214E+02 0.849E+01 0.276E+02 -.933E-04 0.338E-03 -.288E-04
0.120E+03 0.135E+03 -.703E+01 -.122E+03 -.137E+03 0.647E+01 0.241E+01 0.233E+01 0.654E+00 -.312E-03 -.281E-03 0.163E-03
-.166E+03 0.616E+02 0.239E+02 0.170E+03 -.627E+02 -.235E+02 -.368E+01 0.116E+01 -.459E+00 0.469E-03 -.274E-03 0.110E-03
0.832E+02 -.353E+02 -.153E+03 -.851E+02 0.369E+02 0.156E+03 0.176E+01 -.168E+01 -.232E+01 -.584E-04 0.415E-03 -.191E-03
-.316E+02 -.145E+03 0.482E+02 0.304E+02 0.149E+03 -.482E+02 0.107E+01 -.346E+01 -.524E-01 -.154E-04 0.514E-03 0.582E-04
0.116E+02 0.427E+02 -.264E+02 -.118E+02 -.454E+02 0.283E+02 0.141E+00 0.264E+01 -.181E+01 -.316E-04 -.431E-04 -.560E-05
0.450E+02 0.137E+02 0.280E+02 -.476E+02 -.135E+02 -.301E+02 0.247E+01 -.157E+00 0.203E+01 -.163E-04 -.495E-04 0.451E-04
-.339E+02 0.262E+02 0.340E+02 0.355E+02 -.278E+02 -.364E+02 -.157E+01 0.160E+01 0.231E+01 0.436E-04 -.687E-04 -.636E-05
-.433E+02 0.223E+01 -.306E+02 0.451E+02 -.175E+01 0.331E+02 -.188E+01 -.412E+00 -.248E+01 0.524E-04 -.334E-04 0.285E-04
0.489E+02 0.628E+00 -.206E+02 -.521E+02 -.110E+01 0.211E+02 0.314E+01 0.329E+00 -.459E+00 -.217E-04 -.388E-05 0.688E-05
-.115E+02 -.137E+02 -.473E+02 0.130E+02 0.144E+02 0.499E+02 -.150E+01 -.650E+00 -.267E+01 0.596E-05 0.234E-04 0.245E-04
0.285E+02 -.254E+02 0.239E+02 -.315E+02 0.261E+02 -.244E+02 0.304E+01 -.770E+00 0.396E+00 0.136E-04 0.753E-04 0.270E-04
-.235E+02 -.256E+02 0.307E+02 0.252E+02 0.268E+02 -.328E+02 -.168E+01 -.127E+01 0.223E+01 -.965E-07 0.720E-04 -.607E-05
-.242E+02 -.288E+02 -.246E+02 0.251E+02 0.298E+02 0.272E+02 -.838E+00 -.981E+00 -.269E+01 -.201E-04 0.672E-04 0.109E-04
-.403E+02 -.882E+02 -.146E+02 0.441E+02 0.936E+02 0.152E+02 -.435E+01 -.637E+01 -.716E+00 -.193E-03 -.222E-03 -.366E-04
-----------------------------------------------------------------------------------------------
-.113E+02 -.257E+02 -.348E+02 0.711E-14 -.114E-12 -.160E-13 0.113E+02 0.256E+02 0.348E+02 -.188E-04 -.560E-04 0.497E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67523 2.37274 4.75287 0.088792 -0.042161 -0.065288
5.43461 4.74957 3.74421 0.083019 0.016105 -0.067158
3.34345 3.77671 6.59807 0.001312 -0.292018 -0.072341
2.80668 6.34515 6.02492 0.562821 1.242909 -0.170687
3.29359 2.45310 5.62632 0.028301 0.139628 0.093218
5.95403 3.30927 4.32302 0.098132 -0.022794 -0.020902
2.68699 5.16824 7.15329 -0.179038 -0.101750 0.462455
5.29630 6.38972 3.79349 -0.120999 0.070560 0.014785
3.22502 1.23391 6.46338 -0.020433 -0.094647 0.103653
2.14345 2.52886 4.69402 -0.124341 0.033966 -0.053806
6.67599 2.57572 3.25671 -0.002573 0.013371 -0.095000
6.84141 3.51515 5.50223 -0.034227 0.075312 0.041745
1.22968 4.99207 7.37156 -0.046686 -0.137899 0.048398
3.40857 5.49754 8.41768 -0.006768 0.081504 -0.068602
3.87048 6.77023 3.58621 0.070762 -0.005174 -0.103099
6.12903 7.00842 2.70973 0.014530 -0.090530 0.166559
5.71170 6.89206 5.14987 0.078045 0.011408 -0.161049
3.37464 7.14673 6.14300 -0.490649 -0.897790 -0.052880
-----------------------------------------------------------------------------------
total drift: -0.003544 -0.029136 0.008332
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3248011404 eV
energy without entropy= -90.3454608843 energy(sigma->0) = -90.33168772
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.974 0.005 4.218
2 1.231 2.980 0.005 4.216
3 1.235 2.981 0.005 4.220
4 1.243 2.949 0.010 4.201
5 0.673 0.964 0.310 1.947
6 0.671 0.961 0.310 1.941
7 0.674 0.973 0.313 1.959
8 0.686 0.972 0.203 1.861
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.147 0.005 0.000 0.153
--------------------------------------------------
tot 9.16 15.76 1.16 26.09
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): 162.541
User time (sec): 161.625
System time (sec): 0.916
Elapsed time (sec): 162.649
Maximum memory used (kb): 886976.
Average memory used (kb): N/A
Minor page faults: 176515
Major page faults: 0
Voluntary context switches: 3645