./iterations/neb0_image02_iter33_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:00:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.238 0.475- 5 1.64 6 1.64
2 0.543 0.476 0.374- 6 1.64 8 1.65
3 0.334 0.378 0.660- 5 1.64 7 1.64
4 0.280 0.635 0.603- 18 1.01 7 1.63
5 0.330 0.246 0.562- 10 1.49 9 1.49 3 1.64 1 1.64
6 0.596 0.331 0.432- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.270 0.518 0.717- 13 1.48 14 1.49 4 1.63 3 1.64
8 0.529 0.640 0.378- 15 1.48 17 1.51 16 1.51 2 1.65
9 0.322 0.123 0.645- 5 1.49
10 0.215 0.253 0.469- 5 1.49
11 0.669 0.254 0.329- 6 1.48
12 0.685 0.348 0.550- 6 1.48
13 0.125 0.499 0.737- 7 1.48
14 0.341 0.545 0.845- 7 1.49
15 0.388 0.680 0.358- 8 1.48
16 0.611 0.702 0.268- 8 1.51
17 0.567 0.687 0.516- 8 1.51
18 0.337 0.718 0.612- 4 1.01
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)
0.468167590 0.238279880 0.474871160
0.543293020 0.475555610 0.374450040
0.333728210 0.377931990 0.659510180
0.280105040 0.634759450 0.603417190
0.329935130 0.246324960 0.562402100
0.596461440 0.331387040 0.432133360
0.270002670 0.517738240 0.716681740
0.529059520 0.640066590 0.378340740
0.321696960 0.122933120 0.645286510
0.214747330 0.253319730 0.468572210
0.668680180 0.254348160 0.328583270
0.684715850 0.348171760 0.550208070
0.124902520 0.498894200 0.736626820
0.340982450 0.545264330 0.845070000
0.388392300 0.680040520 0.358248970
0.611050490 0.702468260 0.268396660
0.567444730 0.687435570 0.516095540
0.336720720 0.717598560 0.612163430
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)
0.46816759 0.23827988 0.47487116
0.54329302 0.47555561 0.37445004
0.33372821 0.37793199 0.65951018
0.28010504 0.63475945 0.60341719
0.32993513 0.24632496 0.56240210
0.59646144 0.33138704 0.43213336
0.27000267 0.51773824 0.71668174
0.52905952 0.64006659 0.37834074
0.32169696 0.12293312 0.64528651
0.21474733 0.25331973 0.46857221
0.66868018 0.25434816 0.32858327
0.68471585 0.34817176 0.55020807
0.12490252 0.49889420 0.73662682
0.34098245 0.54526433 0.84507000
0.38839230 0.68004052 0.35824897
0.61105049 0.70246826 0.26839666
0.56744473 0.68743557 0.51609554
0.33672072 0.71759856 0.61216343
position of ions in cartesian coordinates (Angst):
4.68167590 2.38279880 4.74871160
5.43293020 4.75555610 3.74450040
3.33728210 3.77931990 6.59510180
2.80105040 6.34759450 6.03417190
3.29935130 2.46324960 5.62402100
5.96461440 3.31387040 4.32133360
2.70002670 5.17738240 7.16681740
5.29059520 6.40066590 3.78340740
3.21696960 1.22933120 6.45286510
2.14747330 2.53319730 4.68572210
6.68680180 2.54348160 3.28583270
6.84715850 3.48171760 5.50208070
1.24902520 4.98894200 7.36626820
3.40982450 5.45264330 8.45070000
3.88392300 6.80040520 3.58248970
6.11050490 7.02468260 2.68396660
5.67444730 6.87435570 5.16095540
3.36720720 7.17598560 6.12163430
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1337
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3679297E+03 (-0.1429281E+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 = 915.61215102
-Hartree energ DENC = -2710.21289653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90518540
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00359845
eigenvalues EBANDS = -270.09599817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.92966125 eV
energy without entropy = 367.93325970 energy(sigma->0) = 367.93086073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3631697E+03 (-0.3484074E+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 = 915.61215102
-Hartree energ DENC = -2710.21289653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90518540
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00510137
eigenvalues EBANDS = -633.27436790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.75999134 eV
energy without entropy = 4.75488997 energy(sigma->0) = 4.75829088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1002442E+03 (-0.9990122E+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 = 915.61215102
-Hartree energ DENC = -2710.21289653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90518540
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01941707
eigenvalues EBANDS = -733.53288195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.48420700 eV
energy without entropy = -95.50362407 energy(sigma->0) = -95.49067936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4587610E+01 (-0.4576148E+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 = 915.61215102
-Hartree energ DENC = -2710.21289653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90518540
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02840887
eigenvalues EBANDS = -738.12948336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.07181661 eV
energy without entropy = -100.10022549 energy(sigma->0) = -100.08128624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9080371E-01 (-0.9076236E-01)
number of electron 49.9999914 magnetization
augmentation part 2.6691074 magnetization
Broyden mixing:
rms(total) = 0.22302E+01 rms(broyden)= 0.22291E+01
rms(prec ) = 0.27394E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.61215102
-Hartree energ DENC = -2710.21289653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90518540
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02783917
eigenvalues EBANDS = -738.21971737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16262033 eV
energy without entropy = -100.19045950 energy(sigma->0) = -100.17190005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8598549E+01 (-0.3062967E+01)
number of electron 49.9999927 magnetization
augmentation part 2.1090237 magnetization
Broyden mixing:
rms(total) = 0.11735E+01 rms(broyden)= 0.11732E+01
rms(prec ) = 0.13084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
1.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.61215102
-Hartree energ DENC = -2813.13004002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62410672
PAW double counting = 3119.71833675 -3058.13597954
entropy T*S EENTRO = 0.01978693
eigenvalues EBANDS = -631.90758445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56407140 eV
energy without entropy = -91.58385833 energy(sigma->0) = -91.57066705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8424965E+00 (-0.1810036E+00)
number of electron 49.9999929 magnetization
augmentation part 2.0221521 magnetization
Broyden mixing:
rms(total) = 0.48309E+00 rms(broyden)= 0.48302E+00
rms(prec ) = 0.59108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
1.1332 1.3976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.61215102
-Hartree energ DENC = -2839.48797453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71194798
PAW double counting = 4769.58648905 -4708.12541855
entropy T*S EENTRO = 0.01966624
eigenvalues EBANDS = -606.67358729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72157488 eV
energy without entropy = -90.74124113 energy(sigma->0) = -90.72813030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3898410E+00 (-0.5787971E-01)
number of electron 49.9999928 magnetization
augmentation part 2.0453108 magnetization
Broyden mixing:
rms(total) = 0.16772E+00 rms(broyden)= 0.16770E+00
rms(prec ) = 0.23017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.2038 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.61215102
-Hartree energ DENC = -2854.79768523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95629669
PAW double counting = 5495.06081826 -5433.60437884
entropy T*S EENTRO = 0.01890527
eigenvalues EBANDS = -592.21299221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33173385 eV
energy without entropy = -90.35063912 energy(sigma->0) = -90.33803560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8907904E-01 (-0.1413395E-01)
number of electron 49.9999928 magnetization
augmentation part 2.0482698 magnetization
Broyden mixing:
rms(total) = 0.43884E-01 rms(broyden)= 0.43860E-01
rms(prec ) = 0.88102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4858
2.3384 1.1072 1.1072 1.3906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.61215102
-Hartree energ DENC = -2871.04912748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98609176
PAW double counting = 5806.93499515 -5745.53541042
entropy T*S EENTRO = 0.01890380
eigenvalues EBANDS = -576.84540982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24265480 eV
energy without entropy = -90.26155860 energy(sigma->0) = -90.24895607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.6837940E-02 (-0.3876102E-02)
number of electron 49.9999929 magnetization
augmentation part 2.0383134 magnetization
Broyden mixing:
rms(total) = 0.30374E-01 rms(broyden)= 0.30362E-01
rms(prec ) = 0.55204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
2.2654 2.2654 1.1067 1.1067 0.8968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.61215102
-Hartree energ DENC = -2879.25580234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32292008
PAW double counting = 5839.62705307 -5778.23857436
entropy T*S EENTRO = 0.01893722
eigenvalues EBANDS = -568.95765274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23581686 eV
energy without entropy = -90.25475408 energy(sigma->0) = -90.24212927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3666778E-02 (-0.6761749E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0395759 magnetization
Broyden mixing:
rms(total) = 0.15953E-01 rms(broyden)= 0.15951E-01
rms(prec ) = 0.34944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5286
2.6530 2.0460 1.0566 1.0566 1.1797 1.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.61215102
-Hartree energ DENC = -2881.28588228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32063147
PAW double counting = 5793.08677006 -5731.66836415
entropy T*S EENTRO = 0.01883366
eigenvalues EBANDS = -566.95877461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23948364 eV
energy without entropy = -90.25831730 energy(sigma->0) = -90.24576152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3111509E-02 (-0.5794279E-03)
number of electron 49.9999928 magnetization
augmentation part 2.0432188 magnetization
Broyden mixing:
rms(total) = 0.11434E-01 rms(broyden)= 0.11425E-01
rms(prec ) = 0.22815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5403
2.7335 2.5838 0.9598 1.1451 1.1451 1.1074 1.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.61215102
-Hartree energ DENC = -2883.63224399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38299166
PAW double counting = 5788.34198995 -5726.91096686
entropy T*S EENTRO = 0.01880989
eigenvalues EBANDS = -564.69047800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24259515 eV
energy without entropy = -90.26140503 energy(sigma->0) = -90.24886511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3228651E-02 (-0.8440744E-04)
number of electron 49.9999928 magnetization
augmentation part 2.0434021 magnetization
Broyden mixing:
rms(total) = 0.79357E-02 rms(broyden)= 0.79354E-02
rms(prec ) = 0.15082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7009
3.6527 2.4088 2.1524 0.9399 1.0913 1.0913 1.1356 1.1356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.61215102
-Hartree energ DENC = -2884.61423618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36607127
PAW double counting = 5766.91968418 -5705.48241509
entropy T*S EENTRO = 0.01880203
eigenvalues EBANDS = -563.70103223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24582380 eV
energy without entropy = -90.26462583 energy(sigma->0) = -90.25209114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3161583E-02 (-0.1930142E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0413681 magnetization
Broyden mixing:
rms(total) = 0.59076E-02 rms(broyden)= 0.59027E-02
rms(prec ) = 0.95245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7244
4.3885 2.5809 2.2953 1.0516 1.0516 1.1331 1.1331 0.9816 0.9040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.61215102
-Hartree energ DENC = -2886.18020254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40650354
PAW double counting = 5781.51996780 -5720.08508071
entropy T*S EENTRO = 0.01877348
eigenvalues EBANDS = -562.17624916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24898538 eV
energy without entropy = -90.26775887 energy(sigma->0) = -90.25524321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 949
total energy-change (2. order) :-0.2305010E-02 (-0.6174385E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0413834 magnetization
Broyden mixing:
rms(total) = 0.29088E-02 rms(broyden)= 0.29068E-02
rms(prec ) = 0.50026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7622
5.2397 2.6889 2.2412 1.0753 1.0753 1.3800 1.0965 1.0965 0.9325 0.7960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.61215102
-Hartree energ DENC = -2886.43255460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40540963
PAW double counting = 5781.02880876 -5719.59437352
entropy T*S EENTRO = 0.01873826
eigenvalues EBANDS = -561.92462113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25129039 eV
energy without entropy = -90.27002865 energy(sigma->0) = -90.25753648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1266627E-02 (-0.2399849E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0418814 magnetization
Broyden mixing:
rms(total) = 0.28788E-02 rms(broyden)= 0.28778E-02
rms(prec ) = 0.42292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8716
6.1900 3.0198 2.4708 1.8512 1.0980 1.0980 0.9183 1.0131 1.0131 0.9577
0.9577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.61215102
-Hartree energ DENC = -2886.50676927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40064550
PAW double counting = 5779.08006205 -5717.64408491
entropy T*S EENTRO = 0.01872033
eigenvalues EBANDS = -561.84843293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25255702 eV
energy without entropy = -90.27127735 energy(sigma->0) = -90.25879713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9484120E-03 (-0.1295614E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0423404 magnetization
Broyden mixing:
rms(total) = 0.18555E-02 rms(broyden)= 0.18551E-02
rms(prec ) = 0.25561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8520
6.4202 3.0500 2.4811 2.0160 1.0183 1.0183 1.1083 1.1083 1.1555 0.9881
0.9881 0.8718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.61215102
-Hartree energ DENC = -2886.56257023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39829723
PAW double counting = 5779.71002873 -5718.27296651
entropy T*S EENTRO = 0.01870634
eigenvalues EBANDS = -561.79230320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25350543 eV
energy without entropy = -90.27221177 energy(sigma->0) = -90.25974088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3120360E-03 (-0.1497911E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0417494 magnetization
Broyden mixing:
rms(total) = 0.14644E-02 rms(broyden)= 0.14624E-02
rms(prec ) = 0.19538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9356
7.0120 3.6660 2.5856 2.3956 1.5880 0.9974 0.9974 1.0851 1.0851 1.0052
1.0052 0.9081 0.8326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.61215102
-Hartree energ DENC = -2886.58696697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39950674
PAW double counting = 5781.10896118 -5719.67268294
entropy T*S EENTRO = 0.01871330
eigenvalues EBANDS = -561.76865098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25381747 eV
energy without entropy = -90.27253076 energy(sigma->0) = -90.26005523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 575
total energy-change (2. order) :-0.1610439E-03 (-0.2363236E-05)
number of electron 49.9999929 magnetization
augmentation part 2.0417579 magnetization
Broyden mixing:
rms(total) = 0.13078E-02 rms(broyden)= 0.13077E-02
rms(prec ) = 0.16362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9270
7.2135 4.0209 2.6573 2.3568 1.7945 0.9825 0.9825 1.1106 1.1106 1.0073
1.0073 0.9292 0.9026 0.9026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.61215102
-Hartree energ DENC = -2886.55271568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39777494
PAW double counting = 5781.11117154 -5719.67467749
entropy T*S EENTRO = 0.01870947
eigenvalues EBANDS = -561.80154349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25397851 eV
energy without entropy = -90.27268798 energy(sigma->0) = -90.26021500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3746377E-04 (-0.8023190E-06)
number of electron 49.9999929 magnetization
augmentation part 2.0417579 magnetization
Broyden mixing:
rms(total) = 0.79491E-03 rms(broyden)= 0.79481E-03
rms(prec ) = 0.10044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9598
7.5330 4.4433 2.6647 2.4958 1.6850 1.0326 1.0326 1.3701 1.1582 1.1582
1.0202 1.0202 0.9748 0.9748 0.8339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.61215102
-Hartree energ DENC = -2886.55874033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39840398
PAW double counting = 5781.11964744 -5719.68341008
entropy T*S EENTRO = 0.01870750
eigenvalues EBANDS = -561.79592670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25401597 eV
energy without entropy = -90.27272347 energy(sigma->0) = -90.26025181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.4075135E-04 (-0.1203212E-05)
number of electron 49.9999929 magnetization
augmentation part 2.0418189 magnetization
Broyden mixing:
rms(total) = 0.16912E-03 rms(broyden)= 0.16817E-03
rms(prec ) = 0.23166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9621
7.7107 4.6792 2.7029 2.7029 1.7664 1.7664 1.0119 1.0119 1.0980 1.0980
1.1117 1.1117 0.9444 0.8868 0.8953 0.8953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.61215102
-Hartree energ DENC = -2886.54108852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39765403
PAW double counting = 5780.21849287 -5718.78226047
entropy T*S EENTRO = 0.01870431
eigenvalues EBANDS = -561.81286115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25405673 eV
energy without entropy = -90.27276104 energy(sigma->0) = -90.26029150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1278314E-04 (-0.7733181E-06)
number of electron 49.9999929 magnetization
augmentation part 2.0418928 magnetization
Broyden mixing:
rms(total) = 0.39648E-03 rms(broyden)= 0.39630E-03
rms(prec ) = 0.48554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9113
7.7454 4.6582 2.6485 2.6485 1.7392 1.7392 1.0334 1.0334 1.2470 1.2470
1.1198 1.1198 1.0227 0.9417 0.9417 0.8549 0.7518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.61215102
-Hartree energ DENC = -2886.52938311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39708671
PAW double counting = 5779.98926125 -5718.55285709
entropy T*S EENTRO = 0.01870337
eigenvalues EBANDS = -561.82418286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25406951 eV
energy without entropy = -90.27277288 energy(sigma->0) = -90.26030397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2771812E-05 (-0.1837317E-06)
number of electron 49.9999929 magnetization
augmentation part 2.0418928 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 915.61215102
-Hartree energ DENC = -2886.53218451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39717981
PAW double counting = 5780.17022112 -5718.73376817
entropy T*S EENTRO = 0.01870324
eigenvalues EBANDS = -561.82152598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25407228 eV
energy without entropy = -90.27277552 energy(sigma->0) = -90.26030669
--------------------------------------------------------------------------------------------------------
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 -79.5861 2 -79.6738 3 -79.6571 4 -79.7253 5 -93.0619
6 -93.0316 7 -92.9463 8 -92.7836 9 -39.6502 10 -39.6049
11 -39.5788 12 -39.5777 13 -39.4545 14 -39.6623 15 -39.6325
16 -39.6994 17 -39.7345 18 -43.6964
E-fermi : -5.7118 XC(G=0): -2.6455 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2009 2.00000
2 -23.9571 2.00000
3 -23.6217 2.00000
4 -23.2946 2.00000
5 -14.0527 2.00000
6 -13.4480 2.00000
7 -12.6030 2.00000
8 -11.5535 2.00000
9 -10.4931 2.00000
10 -9.8455 2.00000
11 -9.4237 2.00000
12 -9.3468 2.00000
13 -8.9176 2.00000
14 -8.5443 2.00000
15 -8.4870 2.00000
16 -8.1851 2.00000
17 -7.8523 2.00000
18 -7.5462 2.00000
19 -7.1402 2.00000
20 -6.8781 2.00000
21 -6.8442 2.00000
22 -6.4177 2.00001
23 -6.2965 2.00028
24 -6.0803 2.02570
25 -5.8693 1.97359
26 -0.1035 0.00000
27 0.0553 0.00000
28 0.5703 0.00000
29 0.6565 0.00000
30 0.7228 0.00000
31 1.1740 0.00000
32 1.3586 0.00000
33 1.5348 0.00000
34 1.6018 0.00000
35 1.7903 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2014 2.00000
2 -23.9576 2.00000
3 -23.6222 2.00000
4 -23.2951 2.00000
5 -14.0529 2.00000
6 -13.4483 2.00000
7 -12.6035 2.00000
8 -11.5540 2.00000
9 -10.4925 2.00000
10 -9.8456 2.00000
11 -9.4258 2.00000
12 -9.3474 2.00000
13 -8.9176 2.00000
14 -8.5446 2.00000
15 -8.4866 2.00000
16 -8.1853 2.00000
17 -7.8534 2.00000
18 -7.5466 2.00000
19 -7.1421 2.00000
20 -6.8794 2.00000
21 -6.8457 2.00000
22 -6.4192 2.00001
23 -6.2983 2.00027
24 -6.0750 2.02766
25 -5.8743 1.98642
26 -0.0653 0.00000
27 0.1368 0.00000
28 0.5501 0.00000
29 0.7010 0.00000
30 0.7661 0.00000
31 0.9949 0.00000
32 1.3194 0.00000
33 1.4241 0.00000
34 1.6542 0.00000
35 1.7474 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2015 2.00000
2 -23.9576 2.00000
3 -23.6222 2.00000
4 -23.2951 2.00000
5 -14.0521 2.00000
6 -13.4480 2.00000
7 -12.6058 2.00000
8 -11.5542 2.00000
9 -10.4894 2.00000
10 -9.8451 2.00000
11 -9.4235 2.00000
12 -9.3515 2.00000
13 -8.9170 2.00000
14 -8.5446 2.00000
15 -8.4917 2.00000
16 -8.1864 2.00000
17 -7.8551 2.00000
18 -7.5456 2.00000
19 -7.1413 2.00000
20 -6.8732 2.00000
21 -6.8434 2.00000
22 -6.4231 2.00001
23 -6.2947 2.00030
24 -6.0811 2.02540
25 -5.8640 1.95895
26 -0.1305 0.00000
27 0.0959 0.00000
28 0.5122 0.00000
29 0.6544 0.00000
30 0.9773 0.00000
31 1.0145 0.00000
32 1.1183 0.00000
33 1.4994 0.00000
34 1.6058 0.00000
35 1.6761 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2015 2.00000
2 -23.9576 2.00000
3 -23.6221 2.00000
4 -23.2950 2.00000
5 -14.0530 2.00000
6 -13.4481 2.00000
7 -12.6035 2.00000
8 -11.5542 2.00000
9 -10.4928 2.00000
10 -9.8463 2.00000
11 -9.4250 2.00000
12 -9.3468 2.00000
13 -8.9178 2.00000
14 -8.5438 2.00000
15 -8.4875 2.00000
16 -8.1856 2.00000
17 -7.8534 2.00000
18 -7.5471 2.00000
19 -7.1428 2.00000
20 -6.8763 2.00000
21 -6.8450 2.00000
22 -6.4187 2.00001
23 -6.2977 2.00028
24 -6.0813 2.02535
25 -5.8706 1.97696
26 -0.0540 0.00000
27 0.1432 0.00000
28 0.5047 0.00000
29 0.7114 0.00000
30 0.7249 0.00000
31 1.0320 0.00000
32 1.2897 0.00000
33 1.4439 0.00000
34 1.6104 0.00000
35 1.7177 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2013 2.00000
2 -23.9576 2.00000
3 -23.6222 2.00000
4 -23.2950 2.00000
5 -14.0521 2.00000
6 -13.4480 2.00000
7 -12.6059 2.00000
8 -11.5540 2.00000
9 -10.4886 2.00000
10 -9.8448 2.00000
11 -9.4252 2.00000
12 -9.3517 2.00000
13 -8.9165 2.00000
14 -8.5443 2.00000
15 -8.4910 2.00000
16 -8.1860 2.00000
17 -7.8556 2.00000
18 -7.5453 2.00000
19 -7.1421 2.00000
20 -6.8742 2.00000
21 -6.8440 2.00000
22 -6.4239 2.00001
23 -6.2958 2.00029
24 -6.0748 2.02772
25 -5.8685 1.97150
26 -0.1069 0.00000
27 0.1605 0.00000
28 0.5893 0.00000
29 0.6775 0.00000
30 0.8608 0.00000
31 1.0887 0.00000
32 1.2061 0.00000
33 1.3039 0.00000
34 1.5727 0.00000
35 1.6377 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2012 2.00000
2 -23.9575 2.00000
3 -23.6222 2.00000
4 -23.2952 2.00000
5 -14.0521 2.00000
6 -13.4478 2.00000
7 -12.6059 2.00000
8 -11.5543 2.00000
9 -10.4889 2.00000
10 -9.8456 2.00000
11 -9.4244 2.00000
12 -9.3511 2.00000
13 -8.9167 2.00000
14 -8.5435 2.00000
15 -8.4919 2.00000
16 -8.1863 2.00000
17 -7.8555 2.00000
18 -7.5458 2.00000
19 -7.1426 2.00000
20 -6.8708 2.00000
21 -6.8436 2.00000
22 -6.4235 2.00001
23 -6.2953 2.00029
24 -6.0811 2.02542
25 -5.8642 1.95938
26 -0.0715 0.00000
27 0.1401 0.00000
28 0.4903 0.00000
29 0.7150 0.00000
30 0.8402 0.00000
31 1.0508 0.00000
32 1.1465 0.00000
33 1.4570 0.00000
34 1.4906 0.00000
35 1.7004 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2014 2.00000
2 -23.9575 2.00000
3 -23.6221 2.00000
4 -23.2951 2.00000
5 -14.0529 2.00000
6 -13.4481 2.00000
7 -12.6036 2.00000
8 -11.5541 2.00000
9 -10.4920 2.00000
10 -9.8460 2.00000
11 -9.4265 2.00000
12 -9.3469 2.00000
13 -8.9173 2.00000
14 -8.5436 2.00000
15 -8.4866 2.00000
16 -8.1853 2.00000
17 -7.8540 2.00000
18 -7.5469 2.00000
19 -7.1440 2.00000
20 -6.8770 2.00000
21 -6.8455 2.00000
22 -6.4195 2.00001
23 -6.2988 2.00027
24 -6.0750 2.02763
25 -5.8747 1.98743
26 -0.0382 0.00000
27 0.2089 0.00000
28 0.6184 0.00000
29 0.6682 0.00000
30 0.8546 0.00000
31 0.9671 0.00000
32 1.2304 0.00000
33 1.3282 0.00000
34 1.5061 0.00000
35 1.6019 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2010 2.00000
2 -23.9571 2.00000
3 -23.6217 2.00000
4 -23.2948 2.00000
5 -14.0520 2.00000
6 -13.4477 2.00000
7 -12.6057 2.00000
8 -11.5538 2.00000
9 -10.4879 2.00000
10 -9.8449 2.00000
11 -9.4256 2.00000
12 -9.3510 2.00000
13 -8.9158 2.00000
14 -8.5429 2.00000
15 -8.4905 2.00000
16 -8.1857 2.00000
17 -7.8558 2.00000
18 -7.5449 2.00000
19 -7.1434 2.00000
20 -6.8713 2.00000
21 -6.8431 2.00000
22 -6.4239 2.00001
23 -6.2957 2.00029
24 -6.0745 2.02783
25 -5.8682 1.97075
26 -0.0597 0.00000
27 0.1982 0.00000
28 0.5956 0.00000
29 0.6248 0.00000
30 0.9689 0.00000
31 1.1346 0.00000
32 1.1831 0.00000
33 1.3214 0.00000
34 1.5282 0.00000
35 1.5425 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
13.662 -16.738 -0.048 -0.022 0.006 0.060 0.028 -0.007
-16.738 20.537 0.061 0.028 -0.007 -0.077 -0.035 0.009
-0.048 0.061 -10.231 0.012 -0.037 12.635 -0.015 0.050
-0.022 0.028 0.012 -10.230 0.060 -0.015 12.634 -0.081
0.006 -0.007 -0.037 0.060 -10.322 0.050 -0.081 12.756
0.060 -0.077 12.635 -0.015 0.050 -15.522 0.021 -0.067
0.028 -0.035 -0.015 12.634 -0.081 0.021 -15.521 0.109
-0.007 0.009 0.050 -0.081 12.756 -0.067 0.109 -15.685
total augmentation occupancy for first ion, spin component: 1
3.014 0.574 0.167 0.076 -0.019 0.067 0.031 -0.008
0.574 0.141 0.155 0.071 -0.018 0.031 0.014 -0.004
0.167 0.155 2.277 -0.021 0.073 0.286 -0.015 0.051
0.076 0.071 -0.021 2.291 -0.122 -0.015 0.287 -0.083
-0.019 -0.018 0.073 -0.122 2.460 0.051 -0.083 0.410
0.067 0.031 0.286 -0.015 0.051 0.040 -0.005 0.014
0.031 0.014 -0.015 0.287 -0.083 -0.005 0.042 -0.023
-0.008 -0.004 0.051 -0.083 0.410 0.014 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -37.28855 1073.54246 -120.64386 -64.92063 -43.41165 -591.45097
Hartree 730.32421 1463.11466 693.11723 -63.75683 -26.34973 -435.54213
E(xc) -204.34368 -203.33779 -204.44119 0.11041 0.00803 -0.27942
Local -1280.27496 -3080.40720 -1168.07152 136.62622 69.72542 1017.94302
n-local 17.36799 16.79545 16.32189 -0.20990 -0.89455 -0.05224
augment 7.63342 5.95730 8.21973 -0.57595 0.06954 0.24182
Kinetic 756.86077 712.76559 765.44946 -7.44180 0.90301 8.45481
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1877420 -4.0364602 -2.5152086 -0.1684682 0.0500616 -0.6850919
in kB -3.5051506 -6.4671249 -4.0298103 -0.2699160 0.0802076 -1.0976386
external PRESSURE = -4.6673619 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
-----------------------------------------------------------------------------------------------
-.352E+02 0.191E+03 0.636E+02 0.376E+02 -.210E+03 -.726E+02 -.234E+01 0.194E+02 0.902E+01 0.495E-04 -.372E-03 0.567E-03
-.551E+02 -.441E+02 0.136E+03 0.471E+02 0.400E+02 -.148E+03 0.824E+01 0.406E+01 0.121E+02 0.795E-03 0.494E-03 0.102E-02
0.179E+02 0.529E+02 -.136E+03 -.470E+01 -.542E+02 0.145E+03 -.131E+02 0.113E+01 -.827E+01 -.145E-03 -.184E-03 0.441E-03
0.994E+02 -.147E+03 0.365E+02 -.120E+03 0.140E+03 -.634E+02 0.213E+02 0.871E+01 0.268E+02 -.280E-03 0.334E-03 0.459E-04
0.118E+03 0.135E+03 -.640E+01 -.121E+03 -.138E+03 0.574E+01 0.244E+01 0.195E+01 0.613E+00 -.622E-03 0.169E-03 0.863E-03
-.167E+03 0.586E+02 0.252E+02 0.170E+03 -.606E+02 -.243E+02 -.380E+01 0.193E+01 -.907E+00 0.141E-02 -.179E-02 0.860E-03
0.784E+02 -.367E+02 -.155E+03 -.810E+02 0.378E+02 0.158E+03 0.239E+01 -.144E+01 -.229E+01 0.114E-03 -.964E-04 -.306E-03
-.327E+02 -.144E+03 0.494E+02 0.311E+02 0.147E+03 -.490E+02 0.176E+01 -.373E+01 -.246E+00 -.157E-03 0.263E-02 0.186E-03
0.119E+02 0.425E+02 -.259E+02 -.120E+02 -.451E+02 0.277E+02 0.176E+00 0.262E+01 -.175E+01 -.518E-04 -.279E-04 0.345E-04
0.448E+02 0.138E+02 0.280E+02 -.473E+02 -.136E+02 -.301E+02 0.244E+01 -.139E+00 0.201E+01 -.470E-04 -.403E-04 0.931E-04
-.340E+02 0.267E+02 0.333E+02 0.356E+02 -.284E+02 -.358E+02 -.158E+01 0.172E+01 0.223E+01 0.119E-03 -.148E-03 0.798E-05
-.433E+02 0.290E+01 -.306E+02 0.452E+02 -.238E+01 0.333E+02 -.190E+01 -.306E+00 -.253E+01 0.976E-04 -.750E-04 0.706E-04
0.493E+02 0.881E+00 -.206E+02 -.527E+02 -.137E+01 0.211E+02 0.318E+01 0.375E+00 -.412E+00 0.204E-04 -.116E-04 0.554E-05
-.113E+02 -.126E+02 -.472E+02 0.128E+02 0.133E+02 0.498E+02 -.147E+01 -.512E+00 -.272E+01 -.184E-04 -.425E-05 -.237E-04
0.285E+02 -.258E+02 0.235E+02 -.317E+02 0.266E+02 -.241E+02 0.309E+01 -.855E+00 0.397E+00 0.191E-04 0.183E-03 0.460E-04
-.230E+02 -.254E+02 0.308E+02 0.246E+02 0.265E+02 -.327E+02 -.161E+01 -.127E+01 0.224E+01 -.300E-05 0.175E-03 0.465E-05
-.238E+02 -.286E+02 -.250E+02 0.247E+02 0.296E+02 0.275E+02 -.753E+00 -.901E+00 -.273E+01 -.393E-04 0.145E-03 0.899E-05
-.379E+02 -.872E+02 -.118E+02 0.411E+02 0.917E+02 0.122E+02 -.399E+01 -.607E+01 -.425E+00 -.186E-03 -.218E-03 -.182E-04
-----------------------------------------------------------------------------------------------
-.145E+02 -.267E+02 -.331E+02 0.568E-13 -.114E-12 0.941E-13 0.145E+02 0.267E+02 0.331E+02 0.108E-02 0.116E-02 0.390E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68168 2.38280 4.74871 -0.019150 -0.057179 -0.000182
5.43293 4.75556 3.74450 0.176352 0.009374 -0.090346
3.33728 3.77932 6.59510 0.067843 -0.110773 0.042448
2.80105 6.34759 6.03417 1.016675 1.934551 -0.138466
3.29935 2.46325 5.62402 -0.064263 -0.097577 -0.044866
5.96461 3.31387 4.32133 -0.074239 -0.052275 -0.019244
2.70003 5.17738 7.16682 -0.200481 -0.391946 0.378768
5.29060 6.40067 3.78341 0.124818 -0.083120 0.082513
3.21697 1.22933 6.45287 0.021860 0.025930 0.049127
2.14747 2.53320 4.68572 -0.060657 0.044777 -0.011191
6.68680 2.54348 3.28583 0.020199 0.088070 -0.225431
6.84716 3.48172 5.50208 0.031617 0.211385 0.120861
1.24903 4.98894 7.36627 -0.185545 -0.110392 0.118617
3.40982 5.45264 8.45070 0.032064 0.183831 -0.116415
3.88392 6.80041 3.58249 -0.200973 -0.008796 -0.157439
6.11050 7.02468 2.68397 0.017434 -0.140570 0.298199
5.67445 6.87436 5.16096 0.163119 0.074713 -0.230353
3.36721 7.17599 6.12163 -0.866673 -1.520005 -0.056599
-----------------------------------------------------------------------------------
total drift: -0.017386 -0.015289 -0.002521
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2540722802 eV
energy without entropy= -90.2727755198 energy(sigma->0) = -90.26030669
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.974 0.005 4.217
2 1.231 2.976 0.004 4.212
3 1.234 2.983 0.005 4.222
4 1.243 2.940 0.009 4.192
5 0.672 0.963 0.312 1.946
6 0.671 0.961 0.309 1.941
7 0.674 0.973 0.313 1.960
8 0.686 0.971 0.202 1.858
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.154 0.001 0.000 0.155
14 0.151 0.001 0.000 0.152
15 0.152 0.001 0.000 0.153
16 0.149 0.001 0.000 0.149
17 0.150 0.001 0.000 0.150
18 0.142 0.005 0.000 0.147
--------------------------------------------------
tot 9.16 15.75 1.16 26.07
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 164.051
User time (sec): 162.667
System time (sec): 1.384
Elapsed time (sec): 164.369
Maximum memory used (kb): 886296.
Average memory used (kb): N/A
Minor page faults: 176876
Major page faults: 0
Voluntary context switches: 4872