./iterations/neb0_image09_iter9_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 20:52:30
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 0.472 0.215 0.496- 5 1.63 6 1.64
2 0.563 0.450 0.398- 6 1.65 8 1.66
3 0.327 0.356 0.676- 7 1.64 5 1.66
4 0.368 0.589 0.539- 8 1.63 7 1.68
5 0.336 0.216 0.588- 9 1.48 10 1.48 1 1.63 3 1.66
6 0.604 0.298 0.444- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.294 0.517 0.671- 14 1.50 13 1.51 3 1.64 4 1.68
8 0.504 0.597 0.449- 17 1.49 16 1.53 4 1.63 2 1.66
9 0.343 0.106 0.686- 5 1.48
10 0.218 0.206 0.498- 5 1.48
11 0.658 0.226 0.326- 6 1.48
12 0.704 0.305 0.555- 6 1.49
13 0.144 0.531 0.663- 7 1.51
14 0.346 0.572 0.801- 7 1.50
15 0.321 0.888 0.415- 18 0.71
16 0.495 0.676 0.318- 8 1.53
17 0.608 0.665 0.531- 8 1.49
18 0.305 0.860 0.478- 15 0.71
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)
0.471530950 0.215347620 0.496221090
0.563346310 0.450093220 0.397765610
0.326727330 0.356184740 0.675931960
0.368017810 0.589452770 0.538704060
0.336388520 0.215977610 0.587783360
0.604143070 0.297519890 0.444373800
0.293549660 0.516755080 0.671120360
0.503765550 0.596839380 0.448724890
0.343358680 0.105809280 0.685935070
0.218308870 0.205913040 0.498415530
0.658206400 0.225965990 0.326128940
0.703764750 0.305363130 0.555131470
0.143780430 0.531298680 0.662571490
0.345993530 0.571847110 0.800681070
0.320906180 0.887616720 0.414592510
0.495371870 0.676069270 0.317911840
0.607781100 0.664594250 0.531205400
0.305145120 0.859870180 0.477859560
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)
0.47153095 0.21534762 0.49622109
0.56334631 0.45009322 0.39776561
0.32672733 0.35618474 0.67593196
0.36801781 0.58945277 0.53870406
0.33638852 0.21597761 0.58778336
0.60414307 0.29751989 0.44437380
0.29354966 0.51675508 0.67112036
0.50376555 0.59683938 0.44872489
0.34335868 0.10580928 0.68593507
0.21830887 0.20591304 0.49841553
0.65820640 0.22596599 0.32612894
0.70376475 0.30536313 0.55513147
0.14378043 0.53129868 0.66257149
0.34599353 0.57184711 0.80068107
0.32090618 0.88761672 0.41459251
0.49537187 0.67606927 0.31791184
0.60778110 0.66459425 0.53120540
0.30514512 0.85987018 0.47785956
position of ions in cartesian coordinates (Angst):
4.71530950 2.15347620 4.96221090
5.63346310 4.50093220 3.97765610
3.26727330 3.56184740 6.75931960
3.68017810 5.89452770 5.38704060
3.36388520 2.15977610 5.87783360
6.04143070 2.97519890 4.44373800
2.93549660 5.16755080 6.71120360
5.03765550 5.96839380 4.48724890
3.43358680 1.05809280 6.85935070
2.18308870 2.05913040 4.98415530
6.58206400 2.25965990 3.26128940
7.03764750 3.05363130 5.55131470
1.43780430 5.31298680 6.62571490
3.45993530 5.71847110 8.00681070
3.20906180 8.87616720 4.14592510
4.95371870 6.76069270 3.17911840
6.07781100 6.64594250 5.31205400
3.05145120 8.59870180 4.77859560
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4060 (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) : 0.3722948E+03 (-0.1427669E+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 = 1049.67329860
-Hartree energ DENC = -2843.20912008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93147350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01932615
eigenvalues EBANDS = -266.84496741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.29482875 eV
energy without entropy = 372.27550260 energy(sigma->0) = 372.28838670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3701623E+03 (-0.3577569E+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 = 1049.67329860
-Hartree energ DENC = -2843.20912008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93147350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00380334
eigenvalues EBANDS = -636.99177131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.13250204 eV
energy without entropy = 2.12869870 energy(sigma->0) = 2.13123426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9889276E+02 (-0.9857040E+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 = 1049.67329860
-Hartree energ DENC = -2843.20912008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93147350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01280071
eigenvalues EBANDS = -735.89352854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76025782 eV
energy without entropy = -96.77305853 energy(sigma->0) = -96.76452473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4295974E+01 (-0.4285670E+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 = 1049.67329860
-Hartree energ DENC = -2843.20912008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93147350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01356414
eigenvalues EBANDS = -740.19026576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05623161 eV
energy without entropy = -101.06979575 energy(sigma->0) = -101.06075299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8445384E-01 (-0.8440331E-01)
number of electron 49.9999958 magnetization
augmentation part 2.6987974 magnetization
Broyden mixing:
rms(total) = 0.22542E+01 rms(broyden)= 0.22533E+01
rms(prec ) = 0.27605E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.67329860
-Hartree energ DENC = -2843.20912008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93147350
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01344688
eigenvalues EBANDS = -740.27460234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14068545 eV
energy without entropy = -101.15413233 energy(sigma->0) = -101.14516774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8663452E+01 (-0.3084045E+01)
number of electron 49.9999960 magnetization
augmentation part 2.1255692 magnetization
Broyden mixing:
rms(total) = 0.11781E+01 rms(broyden)= 0.11778E+01
rms(prec ) = 0.13118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
1.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.67329860
-Hartree energ DENC = -2944.37950869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.76507795
PAW double counting = 3123.45401097 -3061.81951595
entropy T*S EENTRO = 0.01372799
eigenvalues EBANDS = -635.81947525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.47723320 eV
energy without entropy = -92.49096119 energy(sigma->0) = -92.48180920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8687234E+00 (-0.1756970E+00)
number of electron 49.9999961 magnetization
augmentation part 2.0413823 magnetization
Broyden mixing:
rms(total) = 0.47670E+00 rms(broyden)= 0.47664E+00
rms(prec ) = 0.58103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
1.1125 1.4351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.67329860
-Hartree energ DENC = -2969.87363033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.91085033
PAW double counting = 4776.26269181 -4714.73483048
entropy T*S EENTRO = 0.01301064
eigenvalues EBANDS = -611.49505157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60850981 eV
energy without entropy = -91.62152045 energy(sigma->0) = -91.61284669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3761147E+00 (-0.5523773E-01)
number of electron 49.9999962 magnetization
augmentation part 2.0607327 magnetization
Broyden mixing:
rms(total) = 0.16276E+00 rms(broyden)= 0.16275E+00
rms(prec ) = 0.22128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.1894 1.1091 1.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.67329860
-Hartree energ DENC = -2985.18573444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21385725
PAW double counting = 5513.78737132 -5452.26846628
entropy T*S EENTRO = 0.01239241
eigenvalues EBANDS = -597.10026520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23239516 eV
energy without entropy = -91.24478756 energy(sigma->0) = -91.23652596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7993546E-01 (-0.1320514E-01)
number of electron 49.9999962 magnetization
augmentation part 2.0620485 magnetization
Broyden mixing:
rms(total) = 0.42962E-01 rms(broyden)= 0.42939E-01
rms(prec ) = 0.85065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5528
2.3920 1.0908 1.0908 1.6377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.67329860
-Hartree energ DENC = -3000.71161492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21390401
PAW double counting = 5801.76124183 -5740.29545528
entropy T*S EENTRO = 0.01225768
eigenvalues EBANDS = -582.44124281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15245970 eV
energy without entropy = -91.16471738 energy(sigma->0) = -91.15654559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8186642E-02 (-0.3555247E-02)
number of electron 49.9999962 magnetization
augmentation part 2.0530825 magnetization
Broyden mixing:
rms(total) = 0.27834E-01 rms(broyden)= 0.27823E-01
rms(prec ) = 0.52358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6448
2.4700 2.4700 0.9598 1.1621 1.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.67329860
-Hartree energ DENC = -3009.55540849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56369372
PAW double counting = 5815.16025630 -5753.70711876
entropy T*S EENTRO = 0.01232858
eigenvalues EBANDS = -573.92647419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14427306 eV
energy without entropy = -91.15660163 energy(sigma->0) = -91.14838258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4258286E-02 (-0.1135010E-02)
number of electron 49.9999962 magnetization
augmentation part 2.0596357 magnetization
Broyden mixing:
rms(total) = 0.14858E-01 rms(broyden)= 0.14850E-01
rms(prec ) = 0.30122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5628
2.5616 2.3577 0.9681 1.1613 1.1639 1.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.67329860
-Hartree energ DENC = -3011.66459442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51288020
PAW double counting = 5742.50745369 -5681.01227199
entropy T*S EENTRO = 0.01238659
eigenvalues EBANDS = -571.81283521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14853134 eV
energy without entropy = -91.16091794 energy(sigma->0) = -91.15266021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2091972E-02 (-0.1726048E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0583972 magnetization
Broyden mixing:
rms(total) = 0.96617E-02 rms(broyden)= 0.96610E-02
rms(prec ) = 0.20697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7437
3.3836 2.4553 2.0522 1.1601 1.1601 0.9311 1.0638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.67329860
-Hartree energ DENC = -3013.82040480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59284066
PAW double counting = 5758.32996894 -5696.83667349
entropy T*S EENTRO = 0.01231604
eigenvalues EBANDS = -569.73712046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15062332 eV
energy without entropy = -91.16293936 energy(sigma->0) = -91.15472866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.4619988E-02 (-0.3276983E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0562738 magnetization
Broyden mixing:
rms(total) = 0.69930E-02 rms(broyden)= 0.69873E-02
rms(prec ) = 0.11478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6641
3.6325 2.4345 2.1498 1.1206 1.1206 0.9424 0.9565 0.9565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.67329860
-Hartree energ DENC = -3016.24547504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63398774
PAW double counting = 5760.16353384 -5698.66543909
entropy T*S EENTRO = 0.01223346
eigenvalues EBANDS = -567.36253400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15524330 eV
energy without entropy = -91.16747676 energy(sigma->0) = -91.15932112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1296868E-02 (-0.5202029E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0573418 magnetization
Broyden mixing:
rms(total) = 0.39137E-02 rms(broyden)= 0.39128E-02
rms(prec ) = 0.75509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7425
4.3713 2.5088 2.3112 1.1472 1.1472 0.9496 0.9496 1.1489 1.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.67329860
-Hartree energ DENC = -3016.33507926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62515993
PAW double counting = 5756.72229105 -5695.22216966
entropy T*S EENTRO = 0.01228993
eigenvalues EBANDS = -567.26748195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15654017 eV
energy without entropy = -91.16883010 energy(sigma->0) = -91.16063682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.2731813E-02 (-0.7724694E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0572165 magnetization
Broyden mixing:
rms(total) = 0.35925E-02 rms(broyden)= 0.35890E-02
rms(prec ) = 0.55447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8350
5.6399 2.7352 2.1605 1.6361 1.1231 1.1231 0.9391 0.9391 1.0269 1.0269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.67329860
-Hartree energ DENC = -3016.73103026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62626453
PAW double counting = 5759.78858259 -5698.29048782
entropy T*S EENTRO = 0.01233556
eigenvalues EBANDS = -566.87338638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15927198 eV
energy without entropy = -91.17160755 energy(sigma->0) = -91.16338384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1052978E-02 (-0.1195566E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0569184 magnetization
Broyden mixing:
rms(total) = 0.23184E-02 rms(broyden)= 0.23181E-02
rms(prec ) = 0.35649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8581
6.1269 2.7135 2.4230 1.8664 1.0758 1.0758 1.1237 1.1237 0.9161 0.9970
0.9970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.67329860
-Hartree energ DENC = -3016.80765028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62311687
PAW double counting = 5758.43797596 -5696.94024381
entropy T*S EENTRO = 0.01231705
eigenvalues EBANDS = -566.79429055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16032496 eV
energy without entropy = -91.17264202 energy(sigma->0) = -91.16443065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.9696600E-03 (-0.2114194E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0570634 magnetization
Broyden mixing:
rms(total) = 0.13055E-02 rms(broyden)= 0.13029E-02
rms(prec ) = 0.20042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9395
6.9335 3.1805 2.4625 2.1348 1.0566 1.0566 1.1245 1.1245 1.2033 1.0457
1.0457 0.9054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.67329860
-Hartree energ DENC = -3016.82818819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62190328
PAW double counting = 5758.85348604 -5697.35546312
entropy T*S EENTRO = 0.01229210
eigenvalues EBANDS = -566.77377454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16129462 eV
energy without entropy = -91.17358673 energy(sigma->0) = -91.16539199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4257005E-03 (-0.4237297E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0571558 magnetization
Broyden mixing:
rms(total) = 0.12101E-02 rms(broyden)= 0.12100E-02
rms(prec ) = 0.15586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9527
7.2448 3.5872 2.6038 2.2099 1.0292 1.0292 1.4712 1.0710 1.0710 1.1140
1.1140 0.9200 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.67329860
-Hartree energ DENC = -3016.77493840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61831522
PAW double counting = 5758.31255276 -5696.81434945
entropy T*S EENTRO = 0.01229773
eigenvalues EBANDS = -566.82404798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16172032 eV
energy without entropy = -91.17401805 energy(sigma->0) = -91.16581957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1197043E-03 (-0.1239185E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0571754 magnetization
Broyden mixing:
rms(total) = 0.66795E-03 rms(broyden)= 0.66782E-03
rms(prec ) = 0.86948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0259
7.5715 4.2421 2.5926 2.3212 1.8909 1.0794 1.0794 1.1338 1.1338 1.1990
1.1990 0.9449 0.9449 1.0306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.67329860
-Hartree energ DENC = -3016.77134027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61808139
PAW double counting = 5758.21893027 -5696.72055239
entropy T*S EENTRO = 0.01230378
eigenvalues EBANDS = -566.82771259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16184003 eV
energy without entropy = -91.17414380 energy(sigma->0) = -91.16594129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 476
total energy-change (2. order) :-0.9140841E-04 (-0.2558907E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0569966 magnetization
Broyden mixing:
rms(total) = 0.43895E-03 rms(broyden)= 0.43813E-03
rms(prec ) = 0.56857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9490
7.5758 4.3694 2.6509 2.4026 1.8894 1.0829 1.0829 1.1346 1.1346 1.0596
1.0596 1.0932 0.9452 0.9452 0.8094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.67329860
-Hartree energ DENC = -3016.77620125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61896176
PAW double counting = 5758.80135419 -5697.30329340
entropy T*S EENTRO = 0.01231189
eigenvalues EBANDS = -566.82351442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16193144 eV
energy without entropy = -91.17424333 energy(sigma->0) = -91.16603540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1015699E-04 (-0.2352759E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0570165 magnetization
Broyden mixing:
rms(total) = 0.31652E-03 rms(broyden)= 0.31650E-03
rms(prec ) = 0.40166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9817
7.6909 4.5922 2.6027 2.6027 1.9978 1.3260 1.3260 1.1106 1.1106 1.2327
1.1265 1.1265 1.0206 1.0206 0.8944 0.9270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.67329860
-Hartree energ DENC = -3016.76982644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61860336
PAW double counting = 5758.63412668 -5697.13596246
entropy T*S EENTRO = 0.01230809
eigenvalues EBANDS = -566.82964061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16194159 eV
energy without entropy = -91.17424968 energy(sigma->0) = -91.16604429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 389
total energy-change (2. order) :-0.1571564E-04 (-0.5119646E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0570898 magnetization
Broyden mixing:
rms(total) = 0.21034E-03 rms(broyden)= 0.20992E-03
rms(prec ) = 0.27109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9706
7.9020 4.8678 2.9307 2.6415 2.1153 1.7101 1.1524 1.1524 1.0524 1.0524
1.0808 1.0808 1.0468 1.0468 0.9150 0.8766 0.8766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.67329860
-Hartree energ DENC = -3016.76490174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61832422
PAW double counting = 5758.38934464 -5696.89113478
entropy T*S EENTRO = 0.01230345
eigenvalues EBANDS = -566.83434289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16195731 eV
energy without entropy = -91.17426076 energy(sigma->0) = -91.16605846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2022453E-05 (-0.7665430E-07)
number of electron 49.9999962 magnetization
augmentation part 2.0570898 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.67329860
-Hartree energ DENC = -3016.76864597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61855394
PAW double counting = 5758.47382651 -5696.97570126
entropy T*S EENTRO = 0.01230597
eigenvalues EBANDS = -566.83074830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16195933 eV
energy without entropy = -91.17426530 energy(sigma->0) = -91.16606132
--------------------------------------------------------------------------------------------------------
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 -79.7311 2 -79.6318 3 -79.7300 4 -79.9164 5 -93.1648
6 -93.1282 7 -93.3837 8 -93.1738 9 -39.7448 10 -39.7354
11 -39.6938 12 -39.6333 13 -39.7677 14 -39.7516 15 -40.7223
16 -39.4200 17 -39.4200 18 -40.7318
E-fermi : -5.6446 XC(G=0): -2.6070 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3123 2.00000
2 -23.8733 2.00000
3 -23.7187 2.00000
4 -23.2536 2.00000
5 -14.2710 2.00000
6 -13.1106 2.00000
7 -12.9885 2.00000
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9 -10.2711 2.00000
10 -9.6660 2.00000
11 -9.4733 2.00000
12 -9.2673 2.00000
13 -9.1786 2.00000
14 -8.9864 2.00000
15 -8.8258 2.00000
16 -8.4264 2.00000
17 -8.1012 2.00000
18 -7.7875 2.00000
19 -7.6132 2.00000
20 -7.1884 2.00000
21 -6.9281 2.00000
22 -6.8705 2.00000
23 -6.2395 2.00022
24 -6.1610 2.00159
25 -5.8096 1.99235
26 0.1661 0.00000
27 0.2830 0.00000
28 0.4494 0.00000
29 0.5929 0.00000
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31 1.2587 0.00000
32 1.4301 0.00000
33 1.4777 0.00000
34 1.6026 0.00000
35 1.7953 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3128 2.00000
2 -23.8737 2.00000
3 -23.7192 2.00000
4 -23.2542 2.00000
5 -14.2712 2.00000
6 -13.1111 2.00000
7 -12.9887 2.00000
8 -11.0807 2.00000
9 -10.2693 2.00000
10 -9.6682 2.00000
11 -9.4736 2.00000
12 -9.2679 2.00000
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14 -8.9867 2.00000
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19 -7.6142 2.00000
20 -7.1899 2.00000
21 -6.9291 2.00000
22 -6.8717 2.00000
23 -6.2351 2.00024
24 -6.1632 2.00151
25 -5.8157 2.00594
26 0.2412 0.00000
27 0.2869 0.00000
28 0.5776 0.00000
29 0.6274 0.00000
30 0.6944 0.00000
31 0.8872 0.00000
32 1.3853 0.00000
33 1.5913 0.00000
34 1.6258 0.00000
35 1.7364 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3127 2.00000
2 -23.8738 2.00000
3 -23.7191 2.00000
4 -23.2542 2.00000
5 -14.2707 2.00000
6 -13.1121 2.00000
7 -12.9892 2.00000
8 -11.0794 2.00000
9 -10.2456 2.00000
10 -9.6327 2.00000
11 -9.5787 2.00000
12 -9.3156 2.00000
13 -9.1620 2.00000
14 -8.9343 2.00000
15 -8.7757 2.00000
16 -8.4268 2.00000
17 -8.1238 2.00000
18 -7.7882 2.00000
19 -7.6134 2.00000
20 -7.1894 2.00000
21 -6.9344 2.00000
22 -6.8762 2.00000
23 -6.2390 2.00022
24 -6.1630 2.00152
25 -5.8074 1.98716
26 0.2424 0.00000
27 0.3850 0.00000
28 0.4995 0.00000
29 0.5291 0.00000
30 0.9133 0.00000
31 1.1029 0.00000
32 1.2745 0.00000
33 1.4280 0.00000
34 1.5824 0.00000
35 1.6594 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3128 2.00000
2 -23.8737 2.00000
3 -23.7191 2.00000
4 -23.2541 2.00000
5 -14.2712 2.00000
6 -13.1109 2.00000
7 -12.9887 2.00000
8 -11.0807 2.00000
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10 -9.6664 2.00000
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13 -9.1792 2.00000
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20 -7.1898 2.00000
21 -6.9280 2.00000
22 -6.8706 2.00000
23 -6.2407 2.00021
24 -6.1616 2.00157
25 -5.8120 1.99799
26 0.2322 0.00000
27 0.3646 0.00000
28 0.4810 0.00000
29 0.6053 0.00000
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31 0.8156 0.00000
32 1.3195 0.00000
33 1.6008 0.00000
34 1.7004 0.00000
35 1.7772 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3127 2.00000
2 -23.8738 2.00000
3 -23.7190 2.00000
4 -23.2541 2.00000
5 -14.2706 2.00000
6 -13.1124 2.00000
7 -12.9891 2.00000
8 -11.0794 2.00000
9 -10.2434 2.00000
10 -9.6348 2.00000
11 -9.5784 2.00000
12 -9.3154 2.00000
13 -9.1626 2.00000
14 -8.9344 2.00000
15 -8.7751 2.00000
16 -8.4269 2.00000
17 -8.1237 2.00000
18 -7.7884 2.00000
19 -7.6133 2.00000
20 -7.1895 2.00000
21 -6.9347 2.00000
22 -6.8764 2.00000
23 -6.2339 2.00025
24 -6.1646 2.00146
25 -5.8129 1.99996
26 0.2990 0.00000
27 0.4142 0.00000
28 0.5482 0.00000
29 0.6423 0.00000
30 0.9017 0.00000
31 1.0087 0.00000
32 1.2089 0.00000
33 1.4053 0.00000
34 1.4827 0.00000
35 1.5075 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3127 2.00000
2 -23.8737 2.00000
3 -23.7191 2.00000
4 -23.2542 2.00000
5 -14.2706 2.00000
6 -13.1122 2.00000
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14 -8.9345 2.00000
15 -8.7756 2.00000
16 -8.4257 2.00000
17 -8.1244 2.00000
18 -7.7885 2.00000
19 -7.6134 2.00000
20 -7.1896 2.00000
21 -6.9336 2.00000
22 -6.8752 2.00000
23 -6.2393 2.00022
24 -6.1631 2.00152
25 -5.8090 1.99101
26 0.2803 0.00000
27 0.3674 0.00000
28 0.5662 0.00000
29 0.6672 0.00000
30 0.8853 0.00000
31 1.0153 0.00000
32 1.1984 0.00000
33 1.3630 0.00000
34 1.4637 0.00000
35 1.6428 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3128 2.00000
2 -23.8736 2.00000
3 -23.7191 2.00000
4 -23.2542 2.00000
5 -14.2712 2.00000
6 -13.1111 2.00000
7 -12.9887 2.00000
8 -11.0807 2.00000
9 -10.2690 2.00000
10 -9.6681 2.00000
11 -9.4736 2.00000
12 -9.2679 2.00000
13 -9.1800 2.00000
14 -8.9872 2.00000
15 -8.8255 2.00000
16 -8.4259 2.00000
17 -8.1023 2.00000
18 -7.7883 2.00000
19 -7.6141 2.00000
20 -7.1901 2.00000
21 -6.9284 2.00000
22 -6.8708 2.00000
23 -6.2357 2.00024
24 -6.1629 2.00152
25 -5.8174 2.00948
26 0.2085 0.00000
27 0.3484 0.00000
28 0.5685 0.00000
29 0.6547 0.00000
30 0.8179 0.00000
31 1.0219 0.00000
32 1.1816 0.00000
33 1.4062 0.00000
34 1.5741 0.00000
35 1.7722 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3123 2.00000
2 -23.8733 2.00000
3 -23.7187 2.00000
4 -23.2538 2.00000
5 -14.2705 2.00000
6 -13.1122 2.00000
7 -12.9889 2.00000
8 -11.0789 2.00000
9 -10.2430 2.00000
10 -9.6345 2.00000
11 -9.5779 2.00000
12 -9.3150 2.00000
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14 -8.9340 2.00000
15 -8.7748 2.00000
16 -8.4255 2.00000
17 -8.1241 2.00000
18 -7.7878 2.00000
19 -7.6128 2.00000
20 -7.1893 2.00000
21 -6.9333 2.00000
22 -6.8750 2.00000
23 -6.2340 2.00025
24 -6.1639 2.00149
25 -5.8139 2.00209
26 0.2707 0.00000
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30 0.9924 0.00000
31 1.1703 0.00000
32 1.2018 0.00000
33 1.3392 0.00000
34 1.4848 0.00000
35 1.5787 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
13.687 -16.771 -0.039 -0.020 0.003 0.049 0.026 -0.004
-16.771 20.579 0.050 0.026 -0.004 -0.063 -0.033 0.005
-0.039 0.050 -10.253 0.014 -0.036 12.666 -0.018 0.049
-0.020 0.026 0.014 -10.264 0.067 -0.018 12.680 -0.090
0.003 -0.004 -0.036 0.067 -10.352 0.049 -0.090 12.798
0.049 -0.063 12.666 -0.018 0.049 -15.567 0.024 -0.065
0.026 -0.033 -0.018 12.680 -0.090 0.024 -15.585 0.121
-0.004 0.005 0.049 -0.090 12.798 -0.065 0.121 -15.743
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.137 0.071 -0.013 0.056 0.029 -0.005
0.580 0.141 0.127 0.066 -0.009 0.025 0.013 -0.002
0.137 0.127 2.264 -0.030 0.072 0.277 -0.019 0.050
0.071 0.066 -0.030 2.308 -0.132 -0.019 0.295 -0.091
-0.013 -0.009 0.072 -0.132 2.468 0.050 -0.091 0.412
0.056 0.025 0.277 -0.019 0.050 0.038 -0.006 0.014
0.029 0.013 -0.019 0.295 -0.091 -0.006 0.044 -0.026
-0.005 -0.002 0.050 -0.091 0.412 0.014 -0.026 0.077
------------------------ 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 78.18982 1220.50954 -249.02818 -82.36901 -64.38337 -738.70500
Hartree 781.59785 1679.57285 555.60430 -56.76833 -42.42130 -473.49939
E(xc) -204.40050 -203.77754 -204.43610 -0.06309 -0.12671 -0.63419
Local -1439.48437 -3460.82720 -890.86604 137.34770 102.21883 1186.62565
n-local 15.01930 12.97517 14.34413 0.15242 0.63897 -0.27015
augment 7.62028 7.09756 7.83832 0.10169 0.05099 0.90761
Kinetic 750.50877 733.35023 754.29061 1.45435 4.00083 26.32163
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4158032 -3.5663318 -4.7198992 -0.1442632 -0.0217642 0.7461495
in kB -5.4727224 -5.7138960 -7.5621155 -0.2311352 -0.0348701 1.1954639
external PRESSURE = -6.2495780 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
-----------------------------------------------------------------------------------------------
-.347E+02 0.184E+03 0.561E+02 0.360E+02 -.200E+03 -.645E+02 -.106E+01 0.159E+02 0.827E+01 0.164E-03 -.410E-03 -.331E-03
-.117E+03 -.427E+02 0.166E+03 0.121E+03 0.453E+02 -.185E+03 -.400E+01 -.247E+01 0.198E+02 0.116E-03 0.415E-03 -.394E-03
0.710E+02 0.516E+02 -.184E+03 -.664E+02 -.571E+02 0.202E+03 -.459E+01 0.520E+01 -.184E+02 -.337E-03 0.388E-03 -.163E-03
0.957E+02 -.157E+03 0.158E+02 -.109E+03 0.169E+03 -.210E+02 0.129E+02 -.122E+02 0.578E+01 0.497E-03 -.149E-03 0.112E-03
0.112E+03 0.139E+03 -.284E+02 -.115E+03 -.142E+03 0.284E+02 0.213E+01 0.286E+01 0.232E+00 0.373E-04 -.590E-03 -.381E-03
-.167E+03 0.781E+02 0.395E+02 0.170E+03 -.789E+02 -.394E+02 -.334E+01 0.972E+00 -.107E+00 -.126E-03 0.310E-03 -.217E-03
0.109E+03 -.951E+02 -.120E+03 -.111E+03 0.946E+02 0.124E+03 0.243E+01 0.584E+00 -.411E+01 -.267E-03 0.487E-03 0.331E-03
-.709E+02 -.143E+03 0.639E+02 0.751E+02 0.146E+03 -.638E+02 -.294E+01 -.341E+01 -.102E+01 0.474E-03 -.318E-03 -.353E-03
0.713E+01 0.400E+02 -.338E+02 -.698E+01 -.425E+02 0.361E+02 -.162E+00 0.242E+01 -.218E+01 -.203E-04 -.795E-04 -.624E-05
0.458E+02 0.173E+02 0.243E+02 -.484E+02 -.176E+02 -.263E+02 0.254E+01 0.224E+00 0.193E+01 -.134E-04 -.312E-04 -.561E-05
-.294E+02 0.264E+02 0.388E+02 0.305E+02 -.280E+02 -.414E+02 -.117E+01 0.155E+01 0.257E+01 0.200E-05 -.128E-04 -.456E-04
-.456E+02 0.699E+01 -.280E+02 0.477E+02 -.684E+01 0.303E+02 -.210E+01 -.166E+00 -.233E+01 0.154E-04 0.258E-04 -.192E-05
0.504E+02 -.128E+02 -.932E+01 -.531E+02 0.132E+02 0.901E+01 0.307E+01 -.245E+00 0.129E+00 -.285E-04 0.766E-05 0.606E-04
-.434E+01 -.234E+02 -.480E+02 0.539E+01 0.246E+02 0.504E+02 -.107E+01 -.109E+01 -.272E+01 -.140E-04 0.426E-04 0.375E-04
0.483E+01 -.121E+02 0.291E+02 -.320E+01 0.150E+02 -.356E+02 -.126E+01 -.221E+01 0.509E+01 0.355E-04 0.128E-04 0.299E-04
-.375E+01 -.309E+02 0.419E+02 0.324E+01 0.320E+02 -.438E+02 0.330E-01 -.152E+01 0.253E+01 0.538E-04 -.318E-05 -.270E-04
-.397E+02 -.325E+02 -.186E+02 0.419E+02 0.338E+02 0.204E+02 -.219E+01 -.146E+01 -.169E+01 -.110E-04 -.197E-04 -.378E-04
0.161E+02 -.115E+01 -.129E+02 -.177E+02 -.173E+01 0.194E+02 0.128E+01 0.225E+01 -.507E+01 0.447E-04 0.486E-04 -.207E-04
-----------------------------------------------------------------------------------------------
-.513E+00 -.722E+01 -.867E+01 -.142E-13 0.411E-13 0.107E-13 0.520E+00 0.720E+01 0.869E+01 0.623E-03 0.124E-03 -.141E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71531 2.15348 4.96221 0.178253 -0.053304 -0.121413
5.63346 4.50093 3.97766 -0.372912 0.175241 0.327723
3.26727 3.56185 6.75932 0.093155 -0.244634 -0.249373
3.68018 5.89453 5.38704 -0.823351 -0.526576 0.647558
3.36389 2.15978 5.87783 -0.098694 0.353301 0.294177
6.04143 2.97520 4.44374 -0.046518 0.096300 -0.011157
2.93550 5.16755 6.71120 0.102583 0.151110 -0.225006
5.03766 5.96839 4.48725 1.184586 0.327086 -0.925869
3.43359 1.05809 6.85935 -0.004166 -0.133818 0.048913
2.18309 2.05913 4.98416 -0.064830 -0.027588 -0.049725
6.58206 2.25966 3.26129 -0.009771 0.017076 -0.002458
7.03765 3.05363 5.55131 -0.012248 -0.016841 -0.003075
1.43780 5.31299 6.62571 0.376089 0.183732 -0.175864
3.45994 5.71847 8.00681 -0.027581 0.084353 -0.351227
3.20906 8.87617 4.14593 0.364409 0.691070 -1.489553
4.95372 6.76069 3.17912 -0.480291 -0.359804 0.666588
6.07781 6.64594 5.31205 0.024240 -0.085744 0.138060
3.05145 8.59870 4.77860 -0.382953 -0.630962 1.481700
-----------------------------------------------------------------------------------
total drift: 0.006740 -0.022466 0.010576
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1619593310 eV
energy without entropy= -91.1742652980 energy(sigma->0) = -91.16606132
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.980 0.005 4.220
2 1.238 2.961 0.005 4.204
3 1.237 2.968 0.005 4.210
4 1.235 2.962 0.005 4.202
5 0.674 0.958 0.305 1.937
6 0.672 0.955 0.304 1.931
7 0.669 0.930 0.287 1.886
8 0.667 0.942 0.301 1.909
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.149 0.001 0.000 0.150
14 0.150 0.001 0.000 0.150
15 0.166 0.002 0.000 0.167
16 0.147 0.001 0.000 0.147
17 0.153 0.001 0.000 0.153
18 0.166 0.002 0.000 0.167
--------------------------------------------------
tot 9.17 15.66 1.22 26.05
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): 165.652
User time (sec): 164.412
System time (sec): 1.240
Elapsed time (sec): 165.958
Maximum memory used (kb): 892088.
Average memory used (kb): N/A
Minor page faults: 155228
Major page faults: 0
Voluntary context switches: 3940