./iterations/neb0_image01_iter156_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:45:50
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 0.465 0.252 0.477- 5 1.64 6 1.64
2 0.556 0.476 0.355- 6 1.63 8 1.65
3 0.325 0.377 0.670- 5 1.64 7 1.65
4 0.267 0.643 0.629- 18 0.97 7 1.65
5 0.327 0.251 0.566- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.598 0.336 0.427- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.257 0.514 0.731- 13 1.48 14 1.49 4 1.65 3 1.65
8 0.537 0.640 0.364- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.325 0.125 0.644- 5 1.48
10 0.211 0.260 0.473- 5 1.49
11 0.667 0.252 0.327- 6 1.48
12 0.684 0.366 0.545- 6 1.49
13 0.111 0.493 0.750- 7 1.48
14 0.329 0.540 0.859- 7 1.49
15 0.398 0.674 0.324- 8 1.49
16 0.636 0.707 0.276- 8 1.49
17 0.559 0.687 0.505- 8 1.50
18 0.355 0.680 0.609- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.464911530 0.252004810 0.476784660
0.556002490 0.476108080 0.354666620
0.325496860 0.377443060 0.669653160
0.267211940 0.642820060 0.628640460
0.327461470 0.251087040 0.565757600
0.597602200 0.335680890 0.427299890
0.256969620 0.514328360 0.731365180
0.537471550 0.639528830 0.364338530
0.325427260 0.124776870 0.643775840
0.211353810 0.259934640 0.473368700
0.667473040 0.252178820 0.326928700
0.683805530 0.366108900 0.544744820
0.111417740 0.493128230 0.750427880
0.328979860 0.540120610 0.859022050
0.398346560 0.673845240 0.324290960
0.636276270 0.707110020 0.275931180
0.558964440 0.686656660 0.505172960
0.354913800 0.679656740 0.608888740
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)
0.46491153 0.25200481 0.47678466
0.55600249 0.47610808 0.35466662
0.32549686 0.37744306 0.66965316
0.26721194 0.64282006 0.62864046
0.32746147 0.25108704 0.56575760
0.59760220 0.33568089 0.42729989
0.25696962 0.51432836 0.73136518
0.53747155 0.63952883 0.36433853
0.32542726 0.12477687 0.64377584
0.21135381 0.25993464 0.47336870
0.66747304 0.25217882 0.32692870
0.68380553 0.36610890 0.54474482
0.11141774 0.49312823 0.75042788
0.32897986 0.54012061 0.85902205
0.39834656 0.67384524 0.32429096
0.63627627 0.70711002 0.27593118
0.55896444 0.68665666 0.50517296
0.35491380 0.67965674 0.60888874
position of ions in cartesian coordinates (Angst):
4.64911530 2.52004810 4.76784660
5.56002490 4.76108080 3.54666620
3.25496860 3.77443060 6.69653160
2.67211940 6.42820060 6.28640460
3.27461470 2.51087040 5.65757600
5.97602200 3.35680890 4.27299890
2.56969620 5.14328360 7.31365180
5.37471550 6.39528830 3.64338530
3.25427260 1.24776870 6.43775840
2.11353810 2.59934640 4.73368700
6.67473040 2.52178820 3.26928700
6.83805530 3.66108900 5.44744820
1.11417740 4.93128230 7.50427880
3.28979860 5.40120610 8.59022050
3.98346560 6.73845240 3.24290960
6.36276270 7.07110020 2.75931180
5.58964440 6.86656660 5.05172960
3.54913800 6.79656740 6.08888740
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4072 (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) : 0.3661354E+03 (-0.1430154E+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 = 844.69011862
-Hartree energ DENC = -2638.61415441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88473846
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00058505
eigenvalues EBANDS = -272.55075510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.13535061 eV
energy without entropy = 366.13476555 energy(sigma->0) = 366.13515559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3628967E+03 (-0.3500405E+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 = 844.69011862
-Hartree energ DENC = -2638.61415441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88473846
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00324118
eigenvalues EBANDS = -635.45010725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23865459 eV
energy without entropy = 3.23541341 energy(sigma->0) = 3.23757420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9880191E+02 (-0.9845239E+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 = 844.69011862
-Hartree energ DENC = -2638.61415441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88473846
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02197479
eigenvalues EBANDS = -734.27075512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56325967 eV
energy without entropy = -95.58523446 energy(sigma->0) = -95.57058460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4676076E+01 (-0.4664722E+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 = 844.69011862
-Hartree energ DENC = -2638.61415441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88473846
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02932328
eigenvalues EBANDS = -738.95417966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23933572 eV
energy without entropy = -100.26865900 energy(sigma->0) = -100.24911015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9298374E-01 (-0.9293784E-01)
number of electron 49.9999888 magnetization
augmentation part 2.6721313 magnetization
Broyden mixing:
rms(total) = 0.22263E+01 rms(broyden)= 0.22253E+01
rms(prec ) = 0.27360E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.69011862
-Hartree energ DENC = -2638.61415441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88473846
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02888903
eigenvalues EBANDS = -739.04672915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33231946 eV
energy without entropy = -100.36120849 energy(sigma->0) = -100.34194914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8642066E+01 (-0.3098492E+01)
number of electron 49.9999905 magnetization
augmentation part 2.1089112 magnetization
Broyden mixing:
rms(total) = 0.11696E+01 rms(broyden)= 0.11692E+01
rms(prec ) = 0.13020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
1.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.69011862
-Hartree energ DENC = -2741.58436086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66166830
PAW double counting = 3111.92469650 -3050.34177417
entropy T*S EENTRO = 0.02337599
eigenvalues EBANDS = -632.69912933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69025374 eV
energy without entropy = -91.71362974 energy(sigma->0) = -91.69804574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8119359E+00 (-0.1826344E+00)
number of electron 49.9999907 magnetization
augmentation part 2.0226214 magnetization
Broyden mixing:
rms(total) = 0.48430E+00 rms(broyden)= 0.48423E+00
rms(prec ) = 0.58933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
1.1382 1.3947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.69011862
-Hartree energ DENC = -2767.77158702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76021694
PAW double counting = 4746.43816043 -4684.96710339
entropy T*S EENTRO = 0.02086439
eigenvalues EBANDS = -607.68413897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87831780 eV
energy without entropy = -90.89918219 energy(sigma->0) = -90.88527260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3766730E+00 (-0.5563877E-01)
number of electron 49.9999907 magnetization
augmentation part 2.0455445 magnetization
Broyden mixing:
rms(total) = 0.16651E+00 rms(broyden)= 0.16649E+00
rms(prec ) = 0.22558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.2035 1.1022 1.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.69011862
-Hartree energ DENC = -2782.73331082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00678687
PAW double counting = 5472.61753474 -5411.14994801
entropy T*S EENTRO = 0.01855490
eigenvalues EBANDS = -593.58653229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50164479 eV
energy without entropy = -90.52019969 energy(sigma->0) = -90.50782975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8172006E-01 (-0.1330153E-01)
number of electron 49.9999906 magnetization
augmentation part 2.0489358 magnetization
Broyden mixing:
rms(total) = 0.42312E-01 rms(broyden)= 0.42290E-01
rms(prec ) = 0.83338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5348
2.3891 1.1090 1.1090 1.5322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.69011862
-Hartree energ DENC = -2798.49214604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02847369
PAW double counting = 5780.67639384 -5719.26474632
entropy T*S EENTRO = 0.01748948
eigenvalues EBANDS = -578.71065920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41992472 eV
energy without entropy = -90.43741420 energy(sigma->0) = -90.42575455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4655048E-02 (-0.4711805E-02)
number of electron 49.9999907 magnetization
augmentation part 2.0378342 magnetization
Broyden mixing:
rms(total) = 0.32114E-01 rms(broyden)= 0.32100E-01
rms(prec ) = 0.53586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5515
2.2914 2.2914 0.9202 1.1272 1.1272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.69011862
-Hartree energ DENC = -2807.23201411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40160002
PAW double counting = 5818.51174157 -5757.11533271
entropy T*S EENTRO = 0.01684312
eigenvalues EBANDS = -570.32337740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41526968 eV
energy without entropy = -90.43211280 energy(sigma->0) = -90.42088405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3977774E-02 (-0.7663199E-03)
number of electron 49.9999907 magnetization
augmentation part 2.0411162 magnetization
Broyden mixing:
rms(total) = 0.12355E-01 rms(broyden)= 0.12352E-01
rms(prec ) = 0.30649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5513
2.6633 1.9453 1.0058 1.2369 1.2282 1.2282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.69011862
-Hartree energ DENC = -2807.89003793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33330321
PAW double counting = 5762.02327624 -5700.59205066
entropy T*S EENTRO = 0.01655957
eigenvalues EBANDS = -569.63556770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41924745 eV
energy without entropy = -90.43580702 energy(sigma->0) = -90.42476731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3408298E-02 (-0.6582743E-03)
number of electron 49.9999907 magnetization
augmentation part 2.0450796 magnetization
Broyden mixing:
rms(total) = 0.13112E-01 rms(broyden)= 0.13102E-01
rms(prec ) = 0.22982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
2.6355 2.5629 0.9502 1.1224 1.1224 1.0818 1.0818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.69011862
-Hartree energ DENC = -2810.31749134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40937715
PAW double counting = 5764.06371166 -5702.62173015
entropy T*S EENTRO = 0.01618013
eigenvalues EBANDS = -567.29797303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42265575 eV
energy without entropy = -90.43883588 energy(sigma->0) = -90.42804912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2421983E-02 (-0.1571432E-03)
number of electron 49.9999907 magnetization
augmentation part 2.0432872 magnetization
Broyden mixing:
rms(total) = 0.75426E-02 rms(broyden)= 0.75410E-02
rms(prec ) = 0.14554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6282
3.2261 2.5632 1.9352 0.9278 1.0855 1.0855 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.69011862
-Hartree energ DENC = -2811.25025666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40504558
PAW double counting = 5748.57680526 -5687.13357105
entropy T*S EENTRO = 0.01610163
eigenvalues EBANDS = -566.36447231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42507773 eV
energy without entropy = -90.44117936 energy(sigma->0) = -90.43044494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3139399E-02 (-0.1479996E-03)
number of electron 49.9999907 magnetization
augmentation part 2.0417781 magnetization
Broyden mixing:
rms(total) = 0.67071E-02 rms(broyden)= 0.67037E-02
rms(prec ) = 0.99794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7057
4.3671 2.4169 2.4169 1.1480 1.1480 1.0582 0.8823 0.9569 0.9569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.69011862
-Hartree energ DENC = -2812.67394318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43935335
PAW double counting = 5757.37674670 -5695.93386548
entropy T*S EENTRO = 0.01592241
eigenvalues EBANDS = -564.97770076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42821713 eV
energy without entropy = -90.44413954 energy(sigma->0) = -90.43352460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1644301E-02 (-0.3131996E-04)
number of electron 49.9999907 magnetization
augmentation part 2.0409221 magnetization
Broyden mixing:
rms(total) = 0.53691E-02 rms(broyden)= 0.53682E-02
rms(prec ) = 0.76507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7140
4.8325 2.5031 2.5031 1.0558 1.0558 1.1213 1.1213 1.1206 0.9133 0.9133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.69011862
-Hartree energ DENC = -2813.17797080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45324014
PAW double counting = 5760.74575424 -5699.30487097
entropy T*S EENTRO = 0.01582643
eigenvalues EBANDS = -564.48711028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42986143 eV
energy without entropy = -90.44568786 energy(sigma->0) = -90.43513691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1365272E-02 (-0.1035693E-03)
number of electron 49.9999907 magnetization
augmentation part 2.0430864 magnetization
Broyden mixing:
rms(total) = 0.37645E-02 rms(broyden)= 0.37588E-02
rms(prec ) = 0.52885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8397
5.9223 2.8622 2.5878 1.7764 1.0149 1.0149 1.1059 1.1059 0.9874 0.9874
0.8712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.69011862
-Hartree energ DENC = -2813.09907861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43892426
PAW double counting = 5754.89417514 -5693.44890229
entropy T*S EENTRO = 0.01581538
eigenvalues EBANDS = -564.55743040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43122670 eV
energy without entropy = -90.44704208 energy(sigma->0) = -90.43649850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8379527E-03 (-0.1405492E-04)
number of electron 49.9999907 magnetization
augmentation part 2.0430723 magnetization
Broyden mixing:
rms(total) = 0.32572E-02 rms(broyden)= 0.32570E-02
rms(prec ) = 0.40771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8625
6.4517 3.0465 2.3195 2.3195 1.0167 1.0167 1.1282 1.1282 1.0290 1.0290
0.9822 0.8830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.69011862
-Hartree energ DENC = -2813.14816897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43648382
PAW double counting = 5755.51113725 -5694.06651599
entropy T*S EENTRO = 0.01582823
eigenvalues EBANDS = -564.50609882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43206466 eV
energy without entropy = -90.44789289 energy(sigma->0) = -90.43734073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3181951E-03 (-0.8092039E-05)
number of electron 49.9999907 magnetization
augmentation part 2.0430161 magnetization
Broyden mixing:
rms(total) = 0.18013E-02 rms(broyden)= 0.18007E-02
rms(prec ) = 0.23056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9423
6.9705 3.5487 2.5081 2.3211 1.7442 1.0509 1.0509 1.1328 1.1328 1.0087
1.0087 0.8860 0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.69011862
-Hartree energ DENC = -2813.09371812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43188316
PAW double counting = 5756.02485632 -5694.57944966
entropy T*S EENTRO = 0.01581122
eigenvalues EBANDS = -564.55703558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43238285 eV
energy without entropy = -90.44819407 energy(sigma->0) = -90.43765326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1841690E-03 (-0.8979153E-05)
number of electron 49.9999907 magnetization
augmentation part 2.0422431 magnetization
Broyden mixing:
rms(total) = 0.89926E-03 rms(broyden)= 0.89738E-03
rms(prec ) = 0.11258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9235
7.2102 4.0208 2.6383 2.1671 1.7999 1.0374 1.0374 1.1087 1.1087 1.0970
1.0970 0.9769 0.8384 0.7918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.69011862
-Hartree energ DENC = -2813.16431224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43694605
PAW double counting = 5760.08797805 -5698.64386085
entropy T*S EENTRO = 0.01580000
eigenvalues EBANDS = -564.49038785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43256702 eV
energy without entropy = -90.44836702 energy(sigma->0) = -90.43783369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2948001E-04 (-0.8222410E-06)
number of electron 49.9999907 magnetization
augmentation part 2.0422522 magnetization
Broyden mixing:
rms(total) = 0.93536E-03 rms(broyden)= 0.93525E-03
rms(prec ) = 0.11286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9143
7.3952 4.0242 2.6117 2.1329 2.1329 1.0754 1.0754 1.1568 1.1568 1.1963
1.1963 0.9894 0.8878 0.8417 0.8417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.69011862
-Hartree energ DENC = -2813.15491307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43643534
PAW double counting = 5759.58333166 -5698.13920169
entropy T*S EENTRO = 0.01580920
eigenvalues EBANDS = -564.49932776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43259650 eV
energy without entropy = -90.44840570 energy(sigma->0) = -90.43786623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3840014E-04 (-0.7233451E-06)
number of electron 49.9999907 magnetization
augmentation part 2.0422993 magnetization
Broyden mixing:
rms(total) = 0.69141E-03 rms(broyden)= 0.69133E-03
rms(prec ) = 0.87238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9304
7.5622 4.3248 2.7366 2.7366 2.0686 1.0626 1.0626 1.1183 1.1183 1.3172
1.1536 1.1536 0.9133 0.8744 0.8744 0.8088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.69011862
-Hartree energ DENC = -2813.14903270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43642394
PAW double counting = 5758.37030270 -5696.92625544
entropy T*S EENTRO = 0.01581821
eigenvalues EBANDS = -564.50516143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43263490 eV
energy without entropy = -90.44845311 energy(sigma->0) = -90.43790764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1148959E-04 (-0.4747356E-06)
number of electron 49.9999907 magnetization
augmentation part 2.0423601 magnetization
Broyden mixing:
rms(total) = 0.28532E-03 rms(broyden)= 0.28516E-03
rms(prec ) = 0.35949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9282
7.6647 4.6627 2.8316 2.7550 2.0412 1.6709 1.1836 1.1836 1.0728 1.0728
1.1261 1.1261 0.9366 0.9366 0.8862 0.8862 0.7434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.69011862
-Hartree energ DENC = -2813.13449389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43562750
PAW double counting = 5757.74963117 -5696.30537851
entropy T*S EENTRO = 0.01581128
eigenvalues EBANDS = -564.51911376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43264639 eV
energy without entropy = -90.44845767 energy(sigma->0) = -90.43791682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2993033E-05 (-0.5992681E-06)
number of electron 49.9999907 magnetization
augmentation part 2.0423601 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.69011862
-Hartree energ DENC = -2813.12774101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43517048
PAW double counting = 5757.63702270 -5696.19260508
entropy T*S EENTRO = 0.01580484
eigenvalues EBANDS = -564.52557114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43264938 eV
energy without entropy = -90.44845423 energy(sigma->0) = -90.43791766
--------------------------------------------------------------------------------------------------------
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 -79.6719 2 -79.7745 3 -79.6494 4 -79.6378 5 -93.0649
6 -93.1137 7 -92.9657 8 -92.9326 9 -39.6192 10 -39.6088
11 -39.6652 12 -39.6505 13 -39.6264 14 -39.5726 15 -39.8286
16 -39.8972 17 -39.9870 18 -43.9181
E-fermi : -5.7897 XC(G=0): -2.6555 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2159 2.00000
2 -24.0423 2.00000
3 -23.7054 2.00000
4 -23.3416 2.00000
5 -14.1148 2.00000
6 -13.4405 2.00000
7 -12.6600 2.00000
8 -11.6267 2.00000
9 -10.6288 2.00000
10 -9.7221 2.00000
11 -9.4690 2.00000
12 -9.2617 2.00000
13 -9.0490 2.00000
14 -8.6199 2.00000
15 -8.4660 2.00000
16 -8.2364 2.00000
17 -7.9359 2.00000
18 -7.7785 2.00000
19 -7.1488 2.00000
20 -6.9172 2.00000
21 -6.7840 2.00000
22 -6.5984 2.00000
23 -6.3314 2.00087
24 -6.2049 2.01241
25 -5.9524 1.98671
26 -0.0354 0.00000
27 0.0406 0.00000
28 0.5374 0.00000
29 0.6535 0.00000
30 0.7309 0.00000
31 1.0800 0.00000
32 1.3717 0.00000
33 1.4952 0.00000
34 1.6348 0.00000
35 1.6521 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2164 2.00000
2 -24.0428 2.00000
3 -23.7058 2.00000
4 -23.3421 2.00000
5 -14.1150 2.00000
6 -13.4408 2.00000
7 -12.6605 2.00000
8 -11.6270 2.00000
9 -10.6284 2.00000
10 -9.7217 2.00000
11 -9.4716 2.00000
12 -9.2622 2.00000
13 -9.0488 2.00000
14 -8.6203 2.00000
15 -8.4661 2.00000
16 -8.2360 2.00000
17 -7.9370 2.00000
18 -7.7792 2.00000
19 -7.1509 2.00000
20 -6.9191 2.00000
21 -6.7847 2.00000
22 -6.5994 2.00000
23 -6.3339 2.00082
24 -6.1996 2.01359
25 -5.9574 1.99842
26 -0.0077 0.00000
27 0.1411 0.00000
28 0.5838 0.00000
29 0.6692 0.00000
30 0.7798 0.00000
31 0.9266 0.00000
32 1.2348 0.00000
33 1.4275 0.00000
34 1.6133 0.00000
35 1.6960 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2165 2.00000
2 -24.0428 2.00000
3 -23.7058 2.00000
4 -23.3421 2.00000
5 -14.1147 2.00000
6 -13.4406 2.00000
7 -12.6615 2.00000
8 -11.6273 2.00000
9 -10.6268 2.00000
10 -9.7230 2.00000
11 -9.4696 2.00000
12 -9.2625 2.00000
13 -9.0488 2.00000
14 -8.6187 2.00000
15 -8.4693 2.00000
16 -8.2386 2.00000
17 -7.9401 2.00000
18 -7.7786 2.00000
19 -7.1480 2.00000
20 -6.9192 2.00000
21 -6.7877 2.00000
22 -6.5979 2.00000
23 -6.3279 2.00095
24 -6.2052 2.01235
25 -5.9479 1.97528
26 -0.0184 0.00000
27 0.0628 0.00000
28 0.5083 0.00000
29 0.6654 0.00000
30 0.9561 0.00000
31 0.9708 0.00000
32 1.0807 0.00000
33 1.4105 0.00000
34 1.5683 0.00000
35 1.7075 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2165 2.00000
2 -24.0428 2.00000
3 -23.7058 2.00000
4 -23.3420 2.00000
5 -14.1151 2.00000
6 -13.4405 2.00000
7 -12.6605 2.00000
8 -11.6275 2.00000
9 -10.6287 2.00000
10 -9.7227 2.00000
11 -9.4702 2.00000
12 -9.2637 2.00000
13 -9.0473 2.00000
14 -8.6188 2.00000
15 -8.4666 2.00000
16 -8.2378 2.00000
17 -7.9372 2.00000
18 -7.7790 2.00000
19 -7.1502 2.00000
20 -6.9162 2.00000
21 -6.7849 2.00000
22 -6.5984 2.00000
23 -6.3332 2.00083
24 -6.2071 2.01196
25 -5.9530 1.98832
26 -0.0127 0.00000
27 0.1600 0.00000
28 0.4778 0.00000
29 0.6795 0.00000
30 0.7825 0.00000
31 0.9982 0.00000
32 1.1822 0.00000
33 1.4086 0.00000
34 1.5746 0.00000
35 1.6619 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2165 2.00000
2 -24.0428 2.00000
3 -23.7059 2.00000
4 -23.3420 2.00000
5 -14.1147 2.00000
6 -13.4406 2.00000
7 -12.6616 2.00000
8 -11.6271 2.00000
9 -10.6262 2.00000
10 -9.7221 2.00000
11 -9.4718 2.00000
12 -9.2625 2.00000
13 -9.0482 2.00000
14 -8.6186 2.00000
15 -8.4691 2.00000
16 -8.2378 2.00000
17 -7.9405 2.00000
18 -7.7786 2.00000
19 -7.1497 2.00000
20 -6.9198 2.00000
21 -6.7873 2.00000
22 -6.5981 2.00000
23 -6.3298 2.00090
24 -6.1991 2.01369
25 -5.9520 1.98587
26 0.0094 0.00000
27 0.1250 0.00000
28 0.5955 0.00000
29 0.7296 0.00000
30 0.8455 0.00000
31 1.0230 0.00000
32 1.1958 0.00000
33 1.2605 0.00000
34 1.4715 0.00000
35 1.5545 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2165 2.00000
2 -24.0427 2.00000
3 -23.7058 2.00000
4 -23.3421 2.00000
5 -14.1148 2.00000
6 -13.4403 2.00000
7 -12.6617 2.00000
8 -11.6274 2.00000
9 -10.6264 2.00000
10 -9.7231 2.00000
11 -9.4702 2.00000
12 -9.2641 2.00000
13 -9.0467 2.00000
14 -8.6171 2.00000
15 -8.4697 2.00000
16 -8.2395 2.00000
17 -7.9407 2.00000
18 -7.7786 2.00000
19 -7.1487 2.00000
20 -6.9170 2.00000
21 -6.7877 2.00000
22 -6.5971 2.00000
23 -6.3292 2.00092
24 -6.2065 2.01207
25 -5.9475 1.97425
26 0.0169 0.00000
27 0.1360 0.00000
28 0.5258 0.00000
29 0.6970 0.00000
30 0.8239 0.00000
31 1.0220 0.00000
32 1.1021 0.00000
33 1.2843 0.00000
34 1.4613 0.00000
35 1.7558 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2163 2.00000
2 -24.0428 2.00000
3 -23.7058 2.00000
4 -23.3422 2.00000
5 -14.1151 2.00000
6 -13.4405 2.00000
7 -12.6607 2.00000
8 -11.6271 2.00000
9 -10.6280 2.00000
10 -9.7218 2.00000
11 -9.4721 2.00000
12 -9.2638 2.00000
13 -9.0467 2.00000
14 -8.6186 2.00000
15 -8.4664 2.00000
16 -8.2369 2.00000
17 -7.9377 2.00000
18 -7.7793 2.00000
19 -7.1518 2.00000
20 -6.9170 2.00000
21 -6.7846 2.00000
22 -6.5986 2.00000
23 -6.3351 2.00079
24 -6.2009 2.01330
25 -5.9570 1.99754
26 0.0044 0.00000
27 0.2371 0.00000
28 0.6244 0.00000
29 0.6793 0.00000
30 0.8043 0.00000
31 0.9840 0.00000
32 1.1903 0.00000
33 1.2678 0.00000
34 1.3920 0.00000
35 1.5604 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2161 2.00000
2 -24.0424 2.00000
3 -23.7054 2.00000
4 -23.3417 2.00000
5 -14.1146 2.00000
6 -13.4401 2.00000
7 -12.6615 2.00000
8 -11.6268 2.00000
9 -10.6256 2.00000
10 -9.7220 2.00000
11 -9.4720 2.00000
12 -9.2637 2.00000
13 -9.0457 2.00000
14 -8.6165 2.00000
15 -8.4691 2.00000
16 -8.2382 2.00000
17 -7.9408 2.00000
18 -7.7782 2.00000
19 -7.1498 2.00000
20 -6.9172 2.00000
21 -6.7869 2.00000
22 -6.5970 2.00000
23 -6.3304 2.00089
24 -6.1999 2.01353
25 -5.9512 1.98373
26 0.0411 0.00000
27 0.1917 0.00000
28 0.5921 0.00000
29 0.6742 0.00000
30 0.9481 0.00000
31 1.0844 0.00000
32 1.1364 0.00000
33 1.2810 0.00000
34 1.4185 0.00000
35 1.5475 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
13.677 -16.759 -0.040 -0.020 0.003 0.050 0.025 -0.004
-16.759 20.564 0.050 0.025 -0.004 -0.064 -0.032 0.005
-0.040 0.050 -10.242 0.014 -0.038 12.651 -0.019 0.050
-0.020 0.025 0.014 -10.250 0.064 -0.019 12.662 -0.086
0.003 -0.004 -0.038 0.064 -10.341 0.050 -0.086 12.783
0.050 -0.064 12.651 -0.019 0.050 -15.545 0.026 -0.068
0.025 -0.032 -0.019 12.662 -0.086 0.026 -15.560 0.115
-0.004 0.005 0.050 -0.086 12.783 -0.068 0.115 -15.723
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.137 0.068 -0.013 0.055 0.027 -0.005
0.576 0.140 0.128 0.063 -0.010 0.025 0.012 -0.002
0.137 0.128 2.264 -0.028 0.074 0.277 -0.019 0.052
0.068 0.063 -0.028 2.297 -0.129 -0.019 0.291 -0.088
-0.013 -0.010 0.074 -0.129 2.465 0.052 -0.088 0.413
0.055 0.025 0.277 -0.019 0.052 0.038 -0.006 0.015
0.027 0.012 -0.019 0.291 -0.088 -0.006 0.043 -0.025
-0.005 -0.002 0.052 -0.088 0.413 0.015 -0.025 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 0.63541 895.14057 -51.08789 -54.48871 -57.35313 -602.64651
Hartree 726.78346 1341.27434 745.08825 -53.28573 -27.56243 -425.96376
E(xc) -204.17151 -203.64384 -204.48371 0.04295 -0.05309 -0.38245
Local -1301.03146 -2794.39768 -1288.37539 113.57854 80.54700 1011.95639
n-local 17.13212 16.56651 16.15451 0.52617 -0.77280 -0.25475
augment 6.83712 6.73175 8.15757 -0.47540 0.32199 0.70980
Kinetic 743.41298 728.08872 764.43669 -6.03241 4.71153 16.57112
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8688194 -2.7065838 -2.5769172 -0.1346070 -0.1609379 -0.0101650
in kB -4.5963573 -4.3364271 -4.1286783 -0.2156643 -0.2578511 -0.0162862
external PRESSURE = -4.3538209 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
-----------------------------------------------------------------------------------------------
-.298E+02 0.171E+03 0.571E+02 0.312E+02 -.187E+03 -.652E+02 -.118E+01 0.163E+02 0.795E+01 -.181E-03 -.824E-04 0.546E-03
-.548E+02 -.381E+02 0.141E+03 0.503E+02 0.334E+02 -.158E+03 0.450E+01 0.490E+01 0.167E+02 0.337E-03 0.230E-03 -.243E-05
0.140E+02 0.516E+02 -.128E+03 -.131E+01 -.528E+02 0.137E+03 -.127E+02 0.137E+01 -.917E+01 -.360E-04 -.216E-03 0.146E-03
0.105E+03 -.165E+03 0.193E+02 -.140E+03 0.175E+03 -.315E+02 0.346E+02 -.103E+02 0.122E+02 -.621E-03 0.665E-03 0.135E-03
0.110E+03 0.134E+03 -.303E+00 -.113E+03 -.136E+03 -.252E-03 0.275E+01 0.216E+01 0.293E+00 -.358E-03 -.128E-03 0.477E-03
-.156E+03 0.666E+02 0.150E+02 0.160E+03 -.674E+02 -.145E+02 -.390E+01 0.597E+00 -.415E+00 0.724E-03 -.101E-02 0.620E-03
0.812E+02 -.263E+02 -.144E+03 -.828E+02 0.277E+02 0.146E+03 0.161E+01 -.152E+01 -.269E+01 -.112E-03 0.556E-03 -.192E-03
-.205E+02 -.144E+03 0.401E+02 0.197E+02 0.147E+03 -.402E+02 0.714E+00 -.325E+01 0.750E-02 -.137E-03 0.156E-02 0.438E-04
0.954E+01 0.438E+02 -.239E+02 -.958E+01 -.466E+02 0.256E+02 0.440E-01 0.272E+01 -.168E+01 -.483E-04 -.722E-04 0.637E-04
0.442E+02 0.131E+02 0.280E+02 -.467E+02 -.129E+02 -.300E+02 0.247E+01 -.185E+00 0.198E+01 -.504E-04 -.257E-04 0.746E-04
-.327E+02 0.296E+02 0.314E+02 0.342E+02 -.314E+02 -.337E+02 -.152E+01 0.182E+01 0.220E+01 0.797E-04 -.107E-03 -.371E-04
-.418E+02 -.133E+00 -.310E+02 0.436E+02 0.768E+00 0.336E+02 -.183E+01 -.634E+00 -.249E+01 0.762E-04 -.240E-04 0.103E-03
0.481E+02 0.242E+01 -.192E+02 -.513E+02 -.285E+01 0.196E+02 0.315E+01 0.447E+00 -.412E+00 -.299E-04 0.359E-04 0.209E-04
-.113E+02 -.114E+02 -.463E+02 0.128E+02 0.120E+02 0.490E+02 -.152E+01 -.534E+00 -.272E+01 -.453E-05 0.528E-04 0.315E-04
0.297E+02 -.233E+02 0.229E+02 -.327E+02 0.240E+02 -.238E+02 0.296E+01 -.710E+00 0.846E+00 0.165E-05 0.102E-03 0.517E-06
-.267E+02 -.270E+02 0.257E+02 0.288E+02 0.285E+02 -.276E+02 -.209E+01 -.143E+01 0.187E+01 -.647E-05 0.997E-04 -.380E-04
-.185E+02 -.286E+02 -.248E+02 0.190E+02 0.295E+02 0.276E+02 -.509E+00 -.961E+00 -.278E+01 -.237E-04 0.101E-03 0.461E-04
-.704E+02 -.557E+02 0.128E+02 0.777E+02 0.590E+02 -.146E+02 -.734E+01 -.331E+01 0.184E+01 -.457E-03 -.897E-04 0.137E-03
-----------------------------------------------------------------------------------------------
-.203E+02 -.748E+01 -.236E+02 0.426E-13 -.497E-13 -.906E-13 0.203E+02 0.749E+01 0.236E+02 -.847E-03 0.164E-02 0.218E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64912 2.52005 4.76785 0.222257 0.090204 -0.111165
5.56002 4.76108 3.54667 -0.037804 0.236249 -0.069112
3.25497 3.77443 6.69653 -0.013385 0.178825 0.116032
2.67212 6.42820 6.28640 0.022006 0.034927 -0.068421
3.27461 2.51087 5.65758 -0.080895 -0.064592 -0.009987
5.97602 3.35681 4.27300 -0.050628 -0.213969 0.103992
2.56970 5.14328 7.31365 0.036582 -0.204562 0.023289
5.37472 6.39529 3.64339 -0.059702 -0.080676 -0.012548
3.25427 1.24777 6.43776 0.000925 -0.030057 0.030661
2.11354 2.59935 4.73369 -0.057481 -0.000936 -0.042634
6.67473 2.52179 3.26929 0.015116 -0.055692 -0.027817
6.83806 3.66109 5.44745 0.014756 0.000132 0.056504
1.11418 4.93128 7.50428 -0.041608 0.012971 0.010862
3.28980 5.40121 8.59022 0.000115 0.031007 0.014032
3.98347 6.73845 3.24291 -0.006952 0.042009 -0.044179
6.36276 7.07110 2.75931 0.012891 0.003828 -0.014696
5.58964 6.86657 5.05173 0.000125 -0.015403 0.030180
3.54914 6.79657 6.08889 0.023682 0.035738 0.015006
-----------------------------------------------------------------------------------
total drift: 0.006284 0.006184 0.004205
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4326493826 eV
energy without entropy= -90.4484542267 energy(sigma->0) = -90.43791766
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.234 2.978 0.005 4.216
3 1.235 2.977 0.004 4.217
4 1.246 2.946 0.011 4.202
5 0.671 0.962 0.313 1.947
6 0.671 0.960 0.310 1.942
7 0.675 0.961 0.301 1.937
8 0.687 0.978 0.204 1.869
9 0.153 0.001 0.000 0.153
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 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 162.143
User time (sec): 161.323
System time (sec): 0.820
Elapsed time (sec): 162.644
Maximum memory used (kb): 889884.
Average memory used (kb): N/A
Minor page faults: 153926
Major page faults: 0
Voluntary context switches: 4228