./iterations/neb0_image07_iter11_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 20:58:19
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 0.469 0.224 0.487- 5 1.63 6 1.65
2 0.561 0.457 0.388- 6 1.65 8 1.71
3 0.330 0.362 0.674- 7 1.62 5 1.69
4 0.352 0.608 0.554- 7 1.70 8 1.89
5 0.333 0.224 0.576- 9 1.47 10 1.48 1 1.63 3 1.69
6 0.604 0.307 0.441- 11 1.48 12 1.49 1 1.65 2 1.65
7 0.288 0.518 0.684- 14 1.55 13 1.55 3 1.62 4 1.70
8 0.501 0.609 0.438- 17 1.49 16 1.60 2 1.71 4 1.89
9 0.335 0.111 0.670- 5 1.47
10 0.216 0.225 0.485- 5 1.48
11 0.664 0.234 0.327- 6 1.48
12 0.698 0.321 0.555- 6 1.49
13 0.133 0.518 0.692- 7 1.55
14 0.344 0.559 0.822- 7 1.55
15 0.336 0.823 0.419- 18 0.73
16 0.526 0.686 0.300- 8 1.60
17 0.597 0.675 0.530- 8 1.49
18 0.323 0.812 0.489- 15 0.73
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)
0.469442460 0.224142410 0.487471140
0.561026500 0.457052600 0.387902400
0.329722970 0.362047610 0.674052740
0.351705920 0.608267940 0.554100490
0.333045270 0.223885750 0.576044390
0.603918080 0.306655280 0.440715350
0.288178830 0.518295780 0.683667210
0.500659670 0.608599440 0.437902480
0.334727040 0.110786980 0.670054150
0.216141690 0.225146430 0.484930830
0.664382400 0.233685390 0.326596250
0.698134800 0.320828220 0.555441980
0.133014940 0.517786260 0.692406520
0.344269080 0.559067720 0.821885440
0.335665060 0.822671260 0.418687170
0.526139010 0.686042450 0.300046020
0.596596150 0.675492740 0.529786140
0.323316260 0.812063690 0.489367320
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)
0.46944246 0.22414241 0.48747114
0.56102650 0.45705260 0.38790240
0.32972297 0.36204761 0.67405274
0.35170592 0.60826794 0.55410049
0.33304527 0.22388575 0.57604439
0.60391808 0.30665528 0.44071535
0.28817883 0.51829578 0.68366721
0.50065967 0.60859944 0.43790248
0.33472704 0.11078698 0.67005415
0.21614169 0.22514643 0.48493083
0.66438240 0.23368539 0.32659625
0.69813480 0.32082822 0.55544198
0.13301494 0.51778626 0.69240652
0.34426908 0.55906772 0.82188544
0.33566506 0.82267126 0.41868717
0.52613901 0.68604245 0.30004602
0.59659615 0.67549274 0.52978614
0.32331626 0.81206369 0.48936732
position of ions in cartesian coordinates (Angst):
4.69442460 2.24142410 4.87471140
5.61026500 4.57052600 3.87902400
3.29722970 3.62047610 6.74052740
3.51705920 6.08267940 5.54100490
3.33045270 2.23885750 5.76044390
6.03918080 3.06655280 4.40715350
2.88178830 5.18295780 6.83667210
5.00659670 6.08599440 4.37902480
3.34727040 1.10786980 6.70054150
2.16141690 2.25146430 4.84930830
6.64382400 2.33685390 3.26596250
6.98134800 3.20828220 5.55441980
1.33014940 5.17786260 6.92406520
3.44269080 5.59067720 8.21885440
3.35665060 8.22671260 4.18687170
5.26139010 6.86042450 3.00046020
5.96596150 6.75492740 5.29786140
3.23316260 8.12063690 4.89367320
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4066 (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) : 0.3646212E+03 (-0.1421749E+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 = 982.47774537
-Hartree energ DENC = -2789.01476897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.36303902
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00028583
eigenvalues EBANDS = -260.92936000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.62118758 eV
energy without entropy = 364.62147341 energy(sigma->0) = 364.62128286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3621669E+03 (-0.3499207E+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 = 982.47774537
-Hartree energ DENC = -2789.01476897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.36303902
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00161842
eigenvalues EBANDS = -623.09813626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.45431557 eV
energy without entropy = 2.45269716 energy(sigma->0) = 2.45377610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.9782551E+02 (-0.9743096E+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 = 982.47774537
-Hartree energ DENC = -2789.01476897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.36303902
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01282756
eigenvalues EBANDS = -720.93485502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.37119405 eV
energy without entropy = -95.38402161 energy(sigma->0) = -95.37546990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4096476E+01 (-0.4081104E+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 = 982.47774537
-Hartree energ DENC = -2789.01476897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.36303902
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01374958
eigenvalues EBANDS = -725.03225353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.46767053 eV
energy without entropy = -99.48142011 energy(sigma->0) = -99.47225373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8141032E-01 (-0.8137727E-01)
number of electron 49.9999995 magnetization
augmentation part 2.6743195 magnetization
Broyden mixing:
rms(total) = 0.21764E+01 rms(broyden)= 0.21755E+01
rms(prec ) = 0.26989E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.47774537
-Hartree energ DENC = -2789.01476897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.36303902
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01363788
eigenvalues EBANDS = -725.11355214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.54908085 eV
energy without entropy = -99.56271873 energy(sigma->0) = -99.55362681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8574682E+01 (-0.3144139E+01)
number of electron 49.9999994 magnetization
augmentation part 2.0732785 magnetization
Broyden mixing:
rms(total) = 0.11364E+01 rms(broyden)= 0.11360E+01
rms(prec ) = 0.12702E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1226
1.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.47774537
-Hartree energ DENC = -2889.10139979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.05818636
PAW double counting = 2989.98406685 -2928.25350957
entropy T*S EENTRO = 0.01165145
eigenvalues EBANDS = -621.78629038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97439850 eV
energy without entropy = -90.98604995 energy(sigma->0) = -90.97828232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8064752E+00 (-0.1670277E+00)
number of electron 49.9999994 magnetization
augmentation part 1.9994929 magnetization
Broyden mixing:
rms(total) = 0.48494E+00 rms(broyden)= 0.48488E+00
rms(prec ) = 0.59261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2443
1.0851 1.4036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.47774537
-Hartree energ DENC = -2909.99779253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.85231454
PAW double counting = 4390.56231210 -4328.84926665
entropy T*S EENTRO = 0.01171064
eigenvalues EBANDS = -601.86009793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16792326 eV
energy without entropy = -90.17963391 energy(sigma->0) = -90.17182681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3769150E+00 (-0.6984755E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0230921 magnetization
Broyden mixing:
rms(total) = 0.16999E+00 rms(broyden)= 0.16996E+00
rms(prec ) = 0.23120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4317
2.1153 1.0899 1.0899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.47774537
-Hartree energ DENC = -2925.21917656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12208044
PAW double counting = 5048.46455755 -4986.73114328
entropy T*S EENTRO = 0.01167777
eigenvalues EBANDS = -587.55190072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79100824 eV
energy without entropy = -89.80268601 energy(sigma->0) = -89.79490083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8481255E-01 (-0.1425454E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0156007 magnetization
Broyden mixing:
rms(total) = 0.51730E-01 rms(broyden)= 0.51705E-01
rms(prec ) = 0.91830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4326
2.3076 1.0150 1.0150 1.3929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.47774537
-Hartree energ DENC = -2941.16055781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.11150806
PAW double counting = 5278.60572977 -5216.93256102
entropy T*S EENTRO = 0.01163435
eigenvalues EBANDS = -572.45484562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70619570 eV
energy without entropy = -89.71783005 energy(sigma->0) = -89.71007381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9915025E-02 (-0.2168573E-02)
number of electron 49.9999995 magnetization
augmentation part 2.0127924 magnetization
Broyden mixing:
rms(total) = 0.28291E-01 rms(broyden)= 0.28284E-01
rms(prec ) = 0.58537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5216
2.2433 2.2433 1.0831 1.0831 0.9549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.47774537
-Hartree energ DENC = -2947.42066612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37288879
PAW double counting = 5290.79205477 -5229.12029156
entropy T*S EENTRO = 0.01164782
eigenvalues EBANDS = -566.44481093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69628067 eV
energy without entropy = -89.70792849 energy(sigma->0) = -89.70016328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1842230E-02 (-0.1251886E-02)
number of electron 49.9999995 magnetization
augmentation part 2.0164809 magnetization
Broyden mixing:
rms(total) = 0.16554E-01 rms(broyden)= 0.16545E-01
rms(prec ) = 0.36279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
2.5033 2.1466 1.0148 1.0148 1.0317 1.0317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.47774537
-Hartree energ DENC = -2951.24903325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43923186
PAW double counting = 5243.50233255 -5181.80939142
entropy T*S EENTRO = 0.01165323
eigenvalues EBANDS = -562.70581243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69812290 eV
energy without entropy = -89.70977613 energy(sigma->0) = -89.70200731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1897937E-02 (-0.3119114E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0133064 magnetization
Broyden mixing:
rms(total) = 0.10572E-01 rms(broyden)= 0.10569E-01
rms(prec ) = 0.25614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5157
2.5900 2.5900 0.9636 1.1813 1.1813 1.0521 1.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.47774537
-Hartree energ DENC = -2953.36707013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50767744
PAW double counting = 5248.82777593 -5187.13297824
entropy T*S EENTRO = 0.01163943
eigenvalues EBANDS = -560.65996184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70002084 eV
energy without entropy = -89.71166027 energy(sigma->0) = -89.70390065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.4456380E-02 (-0.3193603E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0166986 magnetization
Broyden mixing:
rms(total) = 0.10243E-01 rms(broyden)= 0.10238E-01
rms(prec ) = 0.17304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6278
3.4585 2.5183 2.0326 0.9237 1.0689 1.0689 0.9757 0.9757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.47774537
-Hartree energ DENC = -2955.06555532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50429914
PAW double counting = 5227.08900628 -5165.37555538
entropy T*S EENTRO = 0.01163754
eigenvalues EBANDS = -558.98120604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70447722 eV
energy without entropy = -89.71611476 energy(sigma->0) = -89.70835640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2589973E-02 (-0.1333708E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0139593 magnetization
Broyden mixing:
rms(total) = 0.50062E-02 rms(broyden)= 0.50036E-02
rms(prec ) = 0.91768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7336
4.4255 2.6899 1.9975 1.2964 1.1044 1.1044 0.9318 1.0265 1.0265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.47774537
-Hartree energ DENC = -2956.71915128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.55237257
PAW double counting = 5239.43878872 -5177.72910890
entropy T*S EENTRO = 0.01163550
eigenvalues EBANDS = -557.37450036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70706719 eV
energy without entropy = -89.71870269 energy(sigma->0) = -89.71094569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) :-0.3070050E-02 (-0.1340795E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0137257 magnetization
Broyden mixing:
rms(total) = 0.57661E-02 rms(broyden)= 0.57623E-02
rms(prec ) = 0.79737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7265
4.9991 2.7135 2.1438 1.4030 1.0014 1.0014 0.8993 1.0287 1.0376 1.0376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.47774537
-Hartree energ DENC = -2957.10916091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54261201
PAW double counting = 5237.11238622 -5175.40327936
entropy T*S EENTRO = 0.01163908
eigenvalues EBANDS = -556.97723085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71013724 eV
energy without entropy = -89.72177632 energy(sigma->0) = -89.71401693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1000467E-02 (-0.3334070E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0142920 magnetization
Broyden mixing:
rms(total) = 0.33962E-02 rms(broyden)= 0.33953E-02
rms(prec ) = 0.47850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7451
5.7165 2.5158 2.5158 1.6198 1.0204 1.0204 0.8755 1.0205 1.0205 0.9358
0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.47774537
-Hartree energ DENC = -2957.17913743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54204407
PAW double counting = 5237.46508475 -5175.75487837
entropy T*S EENTRO = 0.01163953
eigenvalues EBANDS = -556.90878683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71113771 eV
energy without entropy = -89.72277724 energy(sigma->0) = -89.71501755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.6688913E-03 (-0.2476560E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0142790 magnetization
Broyden mixing:
rms(total) = 0.17375E-02 rms(broyden)= 0.17350E-02
rms(prec ) = 0.27493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7966
6.3824 2.7793 2.3970 1.9404 1.0765 0.9145 1.0610 1.0610 1.0168 1.0168
0.9569 0.9569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.47774537
-Hartree energ DENC = -2957.24057507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54311117
PAW double counting = 5238.61553115 -5176.90571140
entropy T*S EENTRO = 0.01163810
eigenvalues EBANDS = -556.84869712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71180660 eV
energy without entropy = -89.72344470 energy(sigma->0) = -89.71568597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.6379083E-03 (-0.9009806E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0145423 magnetization
Broyden mixing:
rms(total) = 0.12921E-02 rms(broyden)= 0.12913E-02
rms(prec ) = 0.18696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8840
6.9893 3.3575 2.6599 2.0892 1.6036 0.9890 0.9890 1.0478 1.0478 0.9065
0.8828 0.9649 0.9649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.47774537
-Hartree energ DENC = -2957.14164332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53554997
PAW double counting = 5236.53899308 -5174.82843601
entropy T*S EENTRO = 0.01163742
eigenvalues EBANDS = -556.94144223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71244451 eV
energy without entropy = -89.72408193 energy(sigma->0) = -89.71632365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.3183370E-03 (-0.4144532E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0144808 magnetization
Broyden mixing:
rms(total) = 0.76798E-03 rms(broyden)= 0.76748E-03
rms(prec ) = 0.10117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8914
7.2506 3.7368 2.4486 2.4486 1.6286 0.9618 0.9618 1.0907 1.0907 1.0071
1.0071 0.8859 0.9809 0.9809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.47774537
-Hartree energ DENC = -2957.16534676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53634532
PAW double counting = 5237.35237626 -5175.64225741
entropy T*S EENTRO = 0.01163808
eigenvalues EBANDS = -556.91841489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71276284 eV
energy without entropy = -89.72440092 energy(sigma->0) = -89.71664220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.8880696E-04 (-0.1944299E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0143748 magnetization
Broyden mixing:
rms(total) = 0.47792E-03 rms(broyden)= 0.47743E-03
rms(prec ) = 0.64096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9407
7.6126 4.2542 2.5665 2.5033 1.7938 1.4690 0.9848 0.9848 1.0447 1.0447
1.0481 1.0481 0.8980 0.9287 0.9287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.47774537
-Hartree energ DENC = -2957.16969698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53640368
PAW double counting = 5237.56720387 -5175.85738818
entropy T*S EENTRO = 0.01163881
eigenvalues EBANDS = -556.91390941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71285165 eV
energy without entropy = -89.72449046 energy(sigma->0) = -89.71673125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.4617339E-04 (-0.7596235E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0142982 magnetization
Broyden mixing:
rms(total) = 0.31848E-03 rms(broyden)= 0.31830E-03
rms(prec ) = 0.41232E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9425
7.7831 4.5383 2.5325 2.5325 2.1139 1.5872 0.9873 0.9873 1.1307 1.1307
0.9938 0.9938 0.9962 0.9962 0.8879 0.8879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.47774537
-Hartree energ DENC = -2957.17098986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53673725
PAW double counting = 5237.85488258 -5176.14507676
entropy T*S EENTRO = 0.01163864
eigenvalues EBANDS = -556.91298624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71289782 eV
energy without entropy = -89.72453647 energy(sigma->0) = -89.71677737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1440508E-04 (-0.4713539E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0143365 magnetization
Broyden mixing:
rms(total) = 0.22331E-03 rms(broyden)= 0.22310E-03
rms(prec ) = 0.27735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9180
7.8157 4.6477 2.6682 2.6682 2.0936 1.6668 0.9962 0.9962 1.1560 1.1560
0.9999 0.9999 1.0269 1.0269 0.9063 0.8905 0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.47774537
-Hartree energ DENC = -2957.16142848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53635202
PAW double counting = 5237.65772651 -5175.94775874
entropy T*S EENTRO = 0.01163838
eigenvalues EBANDS = -556.92233849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71291223 eV
energy without entropy = -89.72455061 energy(sigma->0) = -89.71679169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.5743651E-05 (-0.1130147E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0143365 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 982.47774537
-Hartree energ DENC = -2957.16056812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53632830
PAW double counting = 5237.43622200 -5175.72625098
entropy T*S EENTRO = 0.01163844
eigenvalues EBANDS = -556.92318418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71291797 eV
energy without entropy = -89.72455641 energy(sigma->0) = -89.71679745
--------------------------------------------------------------------------------------------------------
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 -79.7894 2 -79.8345 3 -79.4429 4 -79.2571 5 -93.1840
6 -93.2389 7 -93.0639 8 -94.0127 9 -39.8060 10 -39.8196
11 -39.8206 12 -39.7412 13 -39.3150 14 -39.2330 15 -40.5283
16 -39.9570 17 -39.7418 18 -40.6132
E-fermi : -5.4697 XC(G=0): -2.6282 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1763 2.00000
2 -23.6155 2.00000
3 -23.3982 2.00000
4 -22.5443 2.00000
5 -14.1098 2.00000
6 -12.9800 2.00000
7 -12.6256 2.00000
8 -10.7785 2.00000
9 -10.3024 2.00000
10 -9.7007 2.00000
11 -9.4425 2.00000
12 -9.2311 2.00000
13 -8.9639 2.00000
14 -8.8322 2.00000
15 -8.3293 2.00000
16 -8.2994 2.00000
17 -8.0159 2.00000
18 -7.5421 2.00000
19 -7.4445 2.00000
20 -6.9326 2.00000
21 -6.8298 2.00000
22 -6.4605 2.00000
23 -6.1309 2.00003
24 -6.1274 2.00003
25 -5.6341 1.99100
26 -1.0318 -0.00000
27 0.0659 0.00000
28 0.4097 0.00000
29 0.5400 0.00000
30 0.5722 0.00000
31 1.1692 0.00000
32 1.2885 0.00000
33 1.4441 0.00000
34 1.4650 0.00000
35 1.6680 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1767 2.00000
2 -23.6160 2.00000
3 -23.3987 2.00000
4 -22.5448 2.00000
5 -14.1100 2.00000
6 -12.9801 2.00000
7 -12.6260 2.00000
8 -10.7790 2.00000
9 -10.3004 2.00000
10 -9.7022 2.00000
11 -9.4441 2.00000
12 -9.2319 2.00000
13 -8.9644 2.00000
14 -8.8323 2.00000
15 -8.3288 2.00000
16 -8.3005 2.00000
17 -8.0164 2.00000
18 -7.5430 2.00000
19 -7.4457 2.00000
20 -6.9338 2.00000
21 -6.8312 2.00000
22 -6.4621 2.00000
23 -6.1315 2.00003
24 -6.1244 2.00004
25 -5.6394 2.00300
26 -1.0277 -0.00000
27 0.1728 0.00000
28 0.4181 0.00000
29 0.6004 0.00000
30 0.6254 0.00000
31 0.8954 0.00000
32 1.2027 0.00000
33 1.3462 0.00000
34 1.5263 0.00000
35 1.7031 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1768 2.00000
2 -23.6159 2.00000
3 -23.3988 2.00000
4 -22.5448 2.00000
5 -14.1090 2.00000
6 -12.9812 2.00000
7 -12.6281 2.00000
8 -10.7743 2.00000
9 -10.2923 2.00000
10 -9.6894 2.00000
11 -9.4749 2.00000
12 -9.2552 2.00000
13 -8.9510 2.00000
14 -8.8348 2.00000
15 -8.3093 2.00000
16 -8.2875 2.00000
17 -8.0269 2.00000
18 -7.5315 2.00000
19 -7.4483 2.00000
20 -6.9332 2.00000
21 -6.8296 2.00000
22 -6.4747 2.00000
23 -6.1381 2.00002
24 -6.1252 2.00004
25 -5.6341 1.99107
26 -1.0011 -0.00000
27 0.1060 0.00000
28 0.4175 0.00000
29 0.4748 0.00000
30 0.8708 0.00000
31 1.0697 0.00000
32 1.2237 0.00000
33 1.2281 0.00000
34 1.4489 0.00000
35 1.5644 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1768 2.00000
2 -23.6160 2.00000
3 -23.3987 2.00000
4 -22.5447 2.00000
5 -14.1100 2.00000
6 -12.9802 2.00000
7 -12.6259 2.00000
8 -10.7789 2.00000
9 -10.3024 2.00000
10 -9.7011 2.00000
11 -9.4429 2.00000
12 -9.2317 2.00000
13 -8.9652 2.00000
14 -8.8326 2.00000
15 -8.3298 2.00000
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20 -6.9327 2.00000
21 -6.8294 2.00000
22 -6.4618 2.00000
23 -6.1308 2.00003
24 -6.1280 2.00003
25 -5.6377 1.99917
26 -1.0304 -0.00000
27 0.1904 0.00000
28 0.3938 0.00000
29 0.5741 0.00000
30 0.6662 0.00000
31 0.7741 0.00000
32 1.2250 0.00000
33 1.3550 0.00000
34 1.5497 0.00000
35 1.6648 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1767 2.00000
2 -23.6159 2.00000
3 -23.3986 2.00000
4 -22.5448 2.00000
5 -14.1090 2.00000
6 -12.9812 2.00000
7 -12.6282 2.00000
8 -10.7742 2.00000
9 -10.2900 2.00000
10 -9.6901 2.00000
11 -9.4761 2.00000
12 -9.2557 2.00000
13 -8.9512 2.00000
14 -8.8341 2.00000
15 -8.3085 2.00000
16 -8.2879 2.00000
17 -8.0268 2.00000
18 -7.5317 2.00000
19 -7.4486 2.00000
20 -6.9332 2.00000
21 -6.8303 2.00000
22 -6.4754 2.00000
23 -6.1391 2.00002
24 -6.1206 2.00004
25 -5.6389 2.00184
26 -0.9972 -0.00000
27 0.2048 0.00000
28 0.4655 0.00000
29 0.5870 0.00000
30 0.8346 0.00000
31 0.9363 0.00000
32 1.1509 0.00000
33 1.2073 0.00000
34 1.3250 0.00000
35 1.5596 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1767 2.00000
2 -23.6159 2.00000
3 -23.3988 2.00000
4 -22.5447 2.00000
5 -14.1091 2.00000
6 -12.9811 2.00000
7 -12.6281 2.00000
8 -10.7742 2.00000
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10 -9.6892 2.00000
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14 -8.8346 2.00000
15 -8.3084 2.00000
16 -8.2870 2.00000
17 -8.0285 2.00000
18 -7.5312 2.00000
19 -7.4492 2.00000
20 -6.9323 2.00000
21 -6.8283 2.00000
22 -6.4747 2.00000
23 -6.1380 2.00002
24 -6.1244 2.00004
25 -5.6370 1.99755
26 -1.0029 -0.00000
27 0.2053 0.00000
28 0.3961 0.00000
29 0.5980 0.00000
30 0.8876 0.00000
31 0.9428 0.00000
32 1.0670 0.00000
33 1.3233 0.00000
34 1.3811 0.00000
35 1.4049 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1767 2.00000
2 -23.6159 2.00000
3 -23.3988 2.00000
4 -22.5447 2.00000
5 -14.1101 2.00000
6 -12.9801 2.00000
7 -12.6261 2.00000
8 -10.7790 2.00000
9 -10.3001 2.00000
10 -9.7021 2.00000
11 -9.4441 2.00000
12 -9.2319 2.00000
13 -8.9652 2.00000
14 -8.8322 2.00000
15 -8.3289 2.00000
16 -8.2989 2.00000
17 -8.0179 2.00000
18 -7.5427 2.00000
19 -7.4465 2.00000
20 -6.9329 2.00000
21 -6.8301 2.00000
22 -6.4621 2.00000
23 -6.1311 2.00003
24 -6.1237 2.00004
25 -5.6425 2.00945
26 -1.0306 -0.00000
27 0.2236 0.00000
28 0.4815 0.00000
29 0.5560 0.00000
30 0.7804 0.00000
31 0.9513 0.00000
32 1.0990 0.00000
33 1.2942 0.00000
34 1.4132 0.00000
35 1.4676 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1763 2.00000
2 -23.6156 2.00000
3 -23.3983 2.00000
4 -22.5444 2.00000
5 -14.1089 2.00000
6 -12.9809 2.00000
7 -12.6280 2.00000
8 -10.7739 2.00000
9 -10.2895 2.00000
10 -9.6897 2.00000
11 -9.4757 2.00000
12 -9.2552 2.00000
13 -8.9517 2.00000
14 -8.8336 2.00000
15 -8.3074 2.00000
16 -8.2871 2.00000
17 -8.0281 2.00000
18 -7.5310 2.00000
19 -7.4488 2.00000
20 -6.9319 2.00000
21 -6.8287 2.00000
22 -6.4746 2.00000
23 -6.1382 2.00002
24 -6.1193 2.00004
25 -5.6411 2.00641
26 -1.0022 -0.00000
27 0.2762 0.00000
28 0.4994 0.00000
29 0.5489 0.00000
30 0.9184 0.00000
31 1.0658 0.00000
32 1.1094 0.00000
33 1.2111 0.00000
34 1.3252 0.00000
35 1.5591 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
13.696 -16.783 -0.038 -0.022 0.004 0.048 0.028 -0.005
-16.783 20.595 0.048 0.028 -0.004 -0.061 -0.035 0.006
-0.038 0.048 -10.264 0.013 -0.038 12.682 -0.017 0.050
-0.022 0.028 0.013 -10.272 0.064 -0.017 12.692 -0.086
0.004 -0.004 -0.038 0.064 -10.368 0.050 -0.086 12.820
0.048 -0.061 12.682 -0.017 0.050 -15.588 0.023 -0.068
0.028 -0.035 -0.017 12.692 -0.086 0.023 -15.601 0.116
-0.005 0.006 0.050 -0.086 12.820 -0.068 0.116 -15.774
total augmentation occupancy for first ion, spin component: 1
3.026 0.581 0.135 0.076 -0.017 0.055 0.031 -0.006
0.581 0.142 0.124 0.070 -0.010 0.025 0.014 -0.002
0.135 0.124 2.267 -0.027 0.073 0.277 -0.018 0.051
0.076 0.070 -0.027 2.305 -0.129 -0.018 0.291 -0.088
-0.017 -0.010 0.073 -0.129 2.476 0.051 -0.088 0.418
0.055 0.025 0.277 -0.018 0.051 0.038 -0.005 0.015
0.031 0.014 -0.018 0.291 -0.088 -0.005 0.043 -0.025
-0.006 -0.002 0.051 -0.088 0.418 0.015 -0.025 0.079
------------------------ 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 7.97287 1176.83248 -202.32969 -92.35008 -61.88171 -702.70451
Hartree 735.71203 1631.88535 589.56584 -60.06950 -43.27299 -463.74762
E(xc) -203.02626 -202.41403 -203.05459 -0.14200 -0.10674 -0.68526
Local -1323.36796 -3368.85164 -970.35542 148.44428 103.16083 1145.23834
n-local 13.09768 13.16709 14.99384 0.52799 0.52288 -0.02446
augment 7.50978 6.91666 7.35450 0.17814 -0.10426 0.92057
Kinetic 745.21983 730.70805 745.33328 2.51155 0.93430 26.69218
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3489972 -4.2229819 -10.9591971 -0.8996161 -0.7476774 5.6892590
in kB -14.9787514 -6.7659659 -17.5585771 -1.4413445 -1.1979118 9.1152018
external PRESSURE = -13.1010981 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
-----------------------------------------------------------------------------------------------
-.321E+02 0.182E+03 0.617E+02 0.336E+02 -.197E+03 -.707E+02 -.108E+01 0.155E+02 0.875E+01 -.162E-03 -.826E-04 0.225E-03
-.101E+03 -.496E+02 0.161E+03 0.104E+03 0.531E+02 -.181E+03 -.409E+01 -.219E+01 0.209E+02 0.178E-03 0.131E-03 -.377E-03
0.530E+02 0.628E+02 -.173E+03 -.450E+02 -.708E+02 0.189E+03 -.767E+01 0.619E+01 -.169E+02 -.284E-03 -.117E-03 -.144E-03
0.747E+02 -.148E+03 0.126E+02 -.814E+02 0.165E+03 -.195E+02 0.834E+01 -.181E+02 0.567E+01 -.530E-04 0.524E-03 0.909E-04
0.119E+03 0.134E+03 -.193E+02 -.121E+03 -.136E+03 0.193E+02 0.194E+01 0.379E+01 0.976E+00 -.504E-03 -.396E-03 0.152E-03
-.167E+03 0.741E+02 0.318E+02 0.171E+03 -.749E+02 -.315E+02 -.339E+01 0.859E+00 -.246E+00 0.316E-03 0.592E-03 -.211E-03
0.105E+03 -.905E+02 -.125E+03 -.106E+03 0.878E+02 0.129E+03 0.106E+01 0.352E+01 -.347E+01 -.719E-04 0.629E-03 -.136E-03
-.312E+02 -.128E+03 0.571E+02 0.420E+02 0.132E+03 -.567E+02 -.109E+02 -.429E+01 0.568E+00 -.836E-04 -.208E-03 0.124E-03
0.916E+01 0.408E+02 -.312E+02 -.913E+01 -.436E+02 0.333E+02 -.504E-01 0.251E+01 -.214E+01 -.574E-04 -.589E-04 0.544E-05
0.455E+02 0.150E+02 0.261E+02 -.481E+02 -.150E+02 -.281E+02 0.253E+01 -.352E-01 0.198E+01 -.311E-04 -.333E-04 0.486E-04
-.310E+02 0.266E+02 0.368E+02 0.323E+02 -.282E+02 -.393E+02 -.131E+01 0.159E+01 0.249E+01 0.283E-04 0.493E-05 -.222E-04
-.444E+02 0.519E+01 -.294E+02 0.464E+02 -.493E+01 0.318E+02 -.200E+01 -.308E+00 -.242E+01 0.422E-04 0.352E-04 0.233E-04
0.485E+02 -.833E+01 -.140E+02 -.504E+02 0.865E+01 0.138E+02 0.278E+01 0.102E+00 -.230E+00 -.432E-04 0.244E-04 0.381E-04
-.536E+01 -.186E+02 -.475E+02 0.616E+01 0.195E+02 0.492E+02 -.102E+01 -.653E+00 -.257E+01 -.172E-04 0.641E-04 0.154E-04
0.763E+01 -.208E+02 0.330E+02 -.669E+01 0.221E+02 -.393E+02 -.838E+00 -.796E+00 0.526E+01 0.514E-05 0.204E-06 0.816E-04
-.106E+02 -.281E+02 0.384E+02 0.998E+01 0.287E+02 -.394E+02 -.641E+00 -.120E+01 0.221E+01 0.134E-04 0.211E-05 0.397E-05
-.377E+02 -.311E+02 -.195E+02 0.398E+02 0.324E+02 0.216E+02 -.203E+01 -.146E+01 -.196E+01 -.363E-04 0.329E-05 0.121E-04
0.162E+02 -.220E+02 -.127E+02 -.174E+02 0.212E+02 0.189E+02 0.100E+01 0.867E+00 -.536E+01 0.158E-04 -.153E-04 0.458E-04
-----------------------------------------------------------------------------------------------
0.174E+02 -.582E+01 -.136E+02 0.117E-12 0.284E-13 -.924E-13 -.174E+02 0.583E+01 0.136E+02 -.745E-03 0.110E-02 -.234E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69442 2.24142 4.87471 0.426871 -0.113800 -0.248316
5.61026 4.57053 3.87902 -0.943015 1.270163 0.649638
3.29723 3.62048 6.74053 0.266457 -1.760150 -0.890644
3.51706 6.08268 5.54100 1.590373 -1.057116 -1.275994
3.33045 2.23886 5.76044 -0.141809 1.271918 0.961810
6.03918 3.06655 4.40715 -0.225290 0.034924 0.109860
2.88179 5.18296 6.83667 -0.042747 0.811209 0.054083
5.00660 6.08599 4.37902 -0.144212 -0.483151 0.887588
3.34727 1.10787 6.70054 -0.029613 -0.270870 0.044995
2.16142 2.25146 4.84931 -0.089539 -0.050510 -0.055120
6.64382 2.33685 3.26596 0.002334 0.025140 -0.005710
6.98135 3.20828 5.55442 -0.019976 -0.046621 -0.007652
1.33015 5.17786 6.92407 0.895174 0.422677 -0.371493
3.44269 5.59068 8.21885 -0.220191 0.167633 -0.905047
3.35665 8.22671 4.18687 0.110364 0.509980 -1.073641
5.26139 6.86042 3.00046 -1.271989 -0.599525 1.202821
5.96596 6.75493 5.29786 0.021167 -0.149640 0.100932
3.23316 8.12064 4.89367 -0.184358 0.017739 0.821889
-----------------------------------------------------------------------------------
total drift: -0.002324 0.016041 -0.007995
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.7129179731 eV
energy without entropy= -89.7245564105 energy(sigma->0) = -89.71679745
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.005 4.222
2 1.241 2.936 0.005 4.182
3 1.238 2.963 0.005 4.206
4 1.244 2.865 0.004 4.113
5 0.674 0.949 0.294 1.916
6 0.673 0.953 0.300 1.926
7 0.665 0.911 0.286 1.863
8 0.665 0.818 0.200 1.683
9 0.154 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.144 0.001 0.000 0.145
14 0.145 0.001 0.000 0.146
15 0.165 0.001 0.000 0.167
16 0.136 0.000 0.000 0.137
17 0.152 0.001 0.000 0.152
18 0.160 0.002 0.000 0.162
--------------------------------------------------
tot 9.15 15.38 1.10 25.63
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): 164.513
User time (sec): 163.185
System time (sec): 1.328
Elapsed time (sec): 164.906
Maximum memory used (kb): 887884.
Average memory used (kb): N/A
Minor page faults: 175354
Major page faults: 0
Voluntary context switches: 5746