./iterations/neb0_image05_iter44_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 22:31:26
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 0.226 0.483- 5 1.62 6 1.65
2 0.528 0.476 0.408- 6 1.62 8 1.68
3 0.335 0.367 0.661- 7 1.64 5 1.64
4 0.350 0.607 0.563- 18 1.10 7 1.67 8 2.05
5 0.333 0.231 0.570- 9 1.47 10 1.48 1 1.62 3 1.64
6 0.591 0.329 0.441- 11 1.48 12 1.48 2 1.62 1 1.65
7 0.286 0.520 0.690- 14 1.51 13 1.52 3 1.64 4 1.67
8 0.502 0.640 0.429- 17 1.49 16 1.50 15 1.65 2 1.68 4 2.05
9 0.331 0.118 0.664- 5 1.47
10 0.214 0.233 0.482- 5 1.48
11 0.657 0.260 0.327- 6 1.48
12 0.690 0.336 0.551- 6 1.48
13 0.134 0.532 0.694- 7 1.52
14 0.343 0.568 0.821- 7 1.51
15 0.389 0.761 0.424- 8 1.65
16 0.534 0.684 0.290- 8 1.50
17 0.595 0.689 0.534- 8 1.49
18 0.330 0.696 0.501- 4 1.10
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)
0.469266450 0.225943480 0.483182150
0.528348720 0.475624700 0.408413270
0.334800930 0.367115480 0.661055960
0.349868690 0.607259530 0.562715490
0.333000720 0.230599910 0.569906270
0.590782140 0.329097880 0.440590920
0.285617880 0.520400150 0.689826630
0.501525500 0.640331460 0.429083150
0.330781640 0.117956270 0.663754570
0.214490630 0.232850850 0.481868810
0.656671290 0.260261820 0.327336170
0.689714740 0.335810590 0.550701290
0.134260480 0.531532660 0.693874000
0.342795460 0.567802100 0.821311770
0.389051350 0.761362990 0.423524400
0.533678500 0.683832670 0.289522220
0.595375810 0.688920300 0.533575940
0.330055190 0.695815130 0.500814960
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)
0.46926645 0.22594348 0.48318215
0.52834872 0.47562470 0.40841327
0.33480093 0.36711548 0.66105596
0.34986869 0.60725953 0.56271549
0.33300072 0.23059991 0.56990627
0.59078214 0.32909788 0.44059092
0.28561788 0.52040015 0.68982663
0.50152550 0.64033146 0.42908315
0.33078164 0.11795627 0.66375457
0.21449063 0.23285085 0.48186881
0.65667129 0.26026182 0.32733617
0.68971474 0.33581059 0.55070129
0.13426048 0.53153266 0.69387400
0.34279546 0.56780210 0.82131177
0.38905135 0.76136299 0.42352440
0.53367850 0.68383267 0.28952222
0.59537581 0.68892030 0.53357594
0.33005519 0.69581513 0.50081496
position of ions in cartesian coordinates (Angst):
4.69266450 2.25943480 4.83182150
5.28348720 4.75624700 4.08413270
3.34800930 3.67115480 6.61055960
3.49868690 6.07259530 5.62715490
3.33000720 2.30599910 5.69906270
5.90782140 3.29097880 4.40590920
2.85617880 5.20400150 6.89826630
5.01525500 6.40331460 4.29083150
3.30781640 1.17956270 6.63754570
2.14490630 2.32850850 4.81868810
6.56671290 2.60261820 3.27336170
6.89714740 3.35810590 5.50701290
1.34260480 5.31532660 6.93874000
3.42795460 5.67802100 8.21311770
3.89051350 7.61362990 4.23524400
5.33678500 6.83832670 2.89522220
5.95375810 6.88920300 5.33575940
3.30055190 6.95815130 5.00814960
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4059 (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 : 632
total energy-change (2. order) : 0.3734070E+03 (-0.1431269E+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 = 1142.27763962
-Hartree energ DENC = -2934.29504188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69797638
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00277623
eigenvalues EBANDS = -268.00115402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.40701432 eV
energy without entropy = 373.40423809 energy(sigma->0) = 373.40608891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3689922E+03 (-0.3571824E+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 = 1142.27763962
-Hartree energ DENC = -2934.29504188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69797638
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00524135
eigenvalues EBANDS = -636.99585363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.41477983 eV
energy without entropy = 4.40953848 energy(sigma->0) = 4.41303271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9797698E+02 (-0.9761058E+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 = 1142.27763962
-Hartree energ DENC = -2934.29504188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69797638
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01198946
eigenvalues EBANDS = -734.97957818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.56219660 eV
energy without entropy = -93.57418606 energy(sigma->0) = -93.56619309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4842033E+01 (-0.4827335E+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 = 1142.27763962
-Hartree energ DENC = -2934.29504188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69797638
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01163377
eigenvalues EBANDS = -739.82125572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.40422983 eV
energy without entropy = -98.41586360 energy(sigma->0) = -98.40810776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1028370E+00 (-0.1027973E+00)
number of electron 49.9999980 magnetization
augmentation part 2.6720639 magnetization
Broyden mixing:
rms(total) = 0.22033E+01 rms(broyden)= 0.22025E+01
rms(prec ) = 0.27013E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27763962
-Hartree energ DENC = -2934.29504188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69797638
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01162880
eigenvalues EBANDS = -739.92408772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.50706681 eV
energy without entropy = -98.51869561 energy(sigma->0) = -98.51094307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) : 0.8307432E+01 (-0.2915146E+01)
number of electron 49.9999985 magnetization
augmentation part 2.1172610 magnetization
Broyden mixing:
rms(total) = 0.11361E+01 rms(broyden)= 0.11357E+01
rms(prec ) = 0.12708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
1.1852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27763962
-Hartree energ DENC = -3034.61148670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.21416141
PAW double counting = 3090.25228887 -3028.60061383
entropy T*S EENTRO = 0.01234567
eigenvalues EBANDS = -636.37912125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19963502 eV
energy without entropy = -90.21198068 energy(sigma->0) = -90.20375024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8435737E+00 (-0.1704071E+00)
number of electron 49.9999986 magnetization
augmentation part 2.0317177 magnetization
Broyden mixing:
rms(total) = 0.46791E+00 rms(broyden)= 0.46785E+00
rms(prec ) = 0.57444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
1.1160 1.4260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27763962
-Hartree energ DENC = -3060.34390490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24698314
PAW double counting = 4676.93981306 -4615.39904039
entropy T*S EENTRO = 0.01235765
eigenvalues EBANDS = -611.72506073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.35606135 eV
energy without entropy = -89.36841901 energy(sigma->0) = -89.36018057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3782531E+00 (-0.5870705E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0524842 magnetization
Broyden mixing:
rms(total) = 0.16240E+00 rms(broyden)= 0.16239E+00
rms(prec ) = 0.22500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4510
2.1606 1.0962 1.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27763962
-Hartree energ DENC = -3075.90997715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47671944
PAW double counting = 5378.96241680 -5317.42199341
entropy T*S EENTRO = 0.01211996
eigenvalues EBANDS = -597.00988473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97780828 eV
energy without entropy = -88.98992824 energy(sigma->0) = -88.98184827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8830159E-01 (-0.1302145E-01)
number of electron 49.9999985 magnetization
augmentation part 2.0538345 magnetization
Broyden mixing:
rms(total) = 0.44237E-01 rms(broyden)= 0.44215E-01
rms(prec ) = 0.90096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
2.3284 1.0961 1.0961 1.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27763962
-Hartree energ DENC = -3091.77243679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43941085
PAW double counting = 5665.45856901 -5603.96935764
entropy T*S EENTRO = 0.01205307
eigenvalues EBANDS = -581.97053601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.88950669 eV
energy without entropy = -88.90155976 energy(sigma->0) = -88.89352438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1018845E-01 (-0.2908290E-02)
number of electron 49.9999985 magnetization
augmentation part 2.0458118 magnetization
Broyden mixing:
rms(total) = 0.29451E-01 rms(broyden)= 0.29442E-01
rms(prec ) = 0.59257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5903
2.3765 2.3765 0.9380 1.1303 1.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27763962
-Hartree energ DENC = -3099.23971669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74188979
PAW double counting = 5699.45738043 -5637.97775489
entropy T*S EENTRO = 0.01211364
eigenvalues EBANDS = -574.78602132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.87931824 eV
energy without entropy = -88.89143188 energy(sigma->0) = -88.88335612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2499033E-02 (-0.1112551E-02)
number of electron 49.9999986 magnetization
augmentation part 2.0504213 magnetization
Broyden mixing:
rms(total) = 0.14315E-01 rms(broyden)= 0.14307E-01
rms(prec ) = 0.32975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
2.5407 2.3307 0.9991 0.9991 1.1067 1.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27763962
-Hartree energ DENC = -3102.98150322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77290037
PAW double counting = 5637.23021659 -5575.71304394
entropy T*S EENTRO = 0.01227559
eigenvalues EBANDS = -571.11545349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.88181728 eV
energy without entropy = -88.89409287 energy(sigma->0) = -88.88590914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1767311E-02 (-0.2460899E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0478558 magnetization
Broyden mixing:
rms(total) = 0.10365E-01 rms(broyden)= 0.10363E-01
rms(prec ) = 0.23920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6013
2.8702 2.5385 0.9213 1.3305 1.3305 1.1092 1.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27763962
-Hartree energ DENC = -3105.19775582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84875632
PAW double counting = 5647.59548230 -5586.08042169
entropy T*S EENTRO = 0.01222907
eigenvalues EBANDS = -568.97466557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.88358459 eV
energy without entropy = -88.89581366 energy(sigma->0) = -88.88766094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.5110539E-02 (-0.3868345E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0494156 magnetization
Broyden mixing:
rms(total) = 0.10236E-01 rms(broyden)= 0.10230E-01
rms(prec ) = 0.16195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5918
3.2452 2.4276 2.0075 0.9161 1.1034 1.1034 0.9655 0.9655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27763962
-Hartree energ DENC = -3107.04446045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85580423
PAW double counting = 5633.04208109 -5571.51288338
entropy T*S EENTRO = 0.01214965
eigenvalues EBANDS = -567.15417709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.88869513 eV
energy without entropy = -88.90084478 energy(sigma->0) = -88.89274501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.1891333E-02 (-0.6963450E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0481269 magnetization
Broyden mixing:
rms(total) = 0.54525E-02 rms(broyden)= 0.54515E-02
rms(prec ) = 0.97455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6780
4.0378 2.6088 2.1677 1.1490 1.1490 1.1149 1.1149 0.9177 0.8426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27763962
-Hartree energ DENC = -3107.83919581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87556315
PAW double counting = 5638.19327706 -5576.66640139
entropy T*S EENTRO = 0.01220296
eigenvalues EBANDS = -566.37882324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89058646 eV
energy without entropy = -88.90278942 energy(sigma->0) = -88.89465411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2950029E-02 (-0.1633930E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0474165 magnetization
Broyden mixing:
rms(total) = 0.56145E-02 rms(broyden)= 0.56086E-02
rms(prec ) = 0.81827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7907
5.4353 2.7189 2.1647 1.4828 1.1012 1.1012 0.9305 0.9305 1.0209 1.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27763962
-Hartree energ DENC = -3108.33583231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87642392
PAW double counting = 5637.15569539 -5575.62935981
entropy T*S EENTRO = 0.01226996
eigenvalues EBANDS = -565.88552446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89353649 eV
energy without entropy = -88.90580645 energy(sigma->0) = -88.89762647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 941
total energy-change (2. order) :-0.1449246E-02 (-0.4320029E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0477710 magnetization
Broyden mixing:
rms(total) = 0.23831E-02 rms(broyden)= 0.23818E-02
rms(prec ) = 0.38251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7204
5.5177 2.5740 2.4122 0.9999 0.9999 1.2312 1.2312 1.0641 1.0641 1.0019
0.8287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27763962
-Hartree energ DENC = -3108.41694720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87089851
PAW double counting = 5637.02888414 -5575.50180502
entropy T*S EENTRO = 0.01222230
eigenvalues EBANDS = -565.80102926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89498573 eV
energy without entropy = -88.90720803 energy(sigma->0) = -88.89905983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9456151E-03 (-0.1993423E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0474852 magnetization
Broyden mixing:
rms(total) = 0.16096E-02 rms(broyden)= 0.16079E-02
rms(prec ) = 0.26470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8919
6.7771 3.1294 2.5725 2.0219 1.0015 1.0015 1.1523 1.1523 1.0359 1.0359
0.9112 0.9112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27763962
-Hartree energ DENC = -3108.53656552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87458090
PAW double counting = 5640.09885992 -5578.57273819
entropy T*S EENTRO = 0.01221874
eigenvalues EBANDS = -565.68507801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89593135 eV
energy without entropy = -88.90815008 energy(sigma->0) = -88.90000426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.7628122E-03 (-0.1105021E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0479362 magnetization
Broyden mixing:
rms(total) = 0.12734E-02 rms(broyden)= 0.12729E-02
rms(prec ) = 0.17468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8580
6.9132 3.3682 2.6508 2.0403 1.3320 1.1006 1.1006 0.9228 0.8456 0.9815
0.9815 0.9583 0.9583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27763962
-Hartree energ DENC = -3108.43273981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86589524
PAW double counting = 5638.66622126 -5577.13930293
entropy T*S EENTRO = 0.01222072
eigenvalues EBANDS = -565.78177946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89669416 eV
energy without entropy = -88.90891489 energy(sigma->0) = -88.90076774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1787112E-03 (-0.2105972E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0478995 magnetization
Broyden mixing:
rms(total) = 0.49814E-03 rms(broyden)= 0.49778E-03
rms(prec ) = 0.73695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9203
7.3406 3.8605 2.4632 2.4632 1.6751 1.0060 1.0060 1.1145 1.1145 1.0396
1.0396 0.9809 0.9574 0.8232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27763962
-Hartree energ DENC = -3108.44414128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86660985
PAW double counting = 5638.88917605 -5577.36248343
entropy T*S EENTRO = 0.01222273
eigenvalues EBANDS = -565.77104761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89687287 eV
energy without entropy = -88.90909560 energy(sigma->0) = -88.90094712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 483
total energy-change (2. order) :-0.1430037E-03 (-0.2251538E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0478375 magnetization
Broyden mixing:
rms(total) = 0.50268E-03 rms(broyden)= 0.50236E-03
rms(prec ) = 0.65887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9181
7.4799 4.2514 2.4548 2.4548 1.8885 1.0645 1.0645 0.9792 0.9792 1.1072
1.1072 1.0881 1.0881 0.8925 0.8713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27763962
-Hartree energ DENC = -3108.41202633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86517244
PAW double counting = 5638.48605061 -5576.95925022
entropy T*S EENTRO = 0.01221982
eigenvalues EBANDS = -565.80197301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89701588 eV
energy without entropy = -88.90923570 energy(sigma->0) = -88.90108915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3249249E-04 (-0.2835122E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0478465 magnetization
Broyden mixing:
rms(total) = 0.34379E-03 rms(broyden)= 0.34377E-03
rms(prec ) = 0.45039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9791
7.7668 4.6154 2.6872 2.6872 1.9284 1.7565 0.9964 0.9964 1.1624 1.1624
1.0705 1.0705 0.9910 0.9910 0.9760 0.8080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27763962
-Hartree energ DENC = -3108.40906529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86519893
PAW double counting = 5638.37438330 -5576.84745978
entropy T*S EENTRO = 0.01221956
eigenvalues EBANDS = -565.80511591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89704837 eV
energy without entropy = -88.90926793 energy(sigma->0) = -88.90112156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.2872409E-04 (-0.8168730E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0478902 magnetization
Broyden mixing:
rms(total) = 0.26400E-03 rms(broyden)= 0.26369E-03
rms(prec ) = 0.33287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9403
7.8390 4.8010 2.9133 2.5653 1.7430 1.7430 1.1718 1.1718 1.0014 1.0014
1.1649 1.1649 1.0094 1.0094 0.9517 0.8669 0.8669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27763962
-Hartree energ DENC = -3108.40903566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86520935
PAW double counting = 5638.09666285 -5576.56965045
entropy T*S EENTRO = 0.01222258
eigenvalues EBANDS = -565.80527658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89707709 eV
energy without entropy = -88.90929967 energy(sigma->0) = -88.90115129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1905270E-05 (-0.1864083E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0478902 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.27763962
-Hartree energ DENC = -3108.41499352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86554566
PAW double counting = 5638.31812894 -5576.79127033
entropy T*S EENTRO = 0.01222304
eigenvalues EBANDS = -565.79950359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.89707900 eV
energy without entropy = -88.90930204 energy(sigma->0) = -88.90115334
--------------------------------------------------------------------------------------------------------
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 -79.5212 2 -79.4496 3 -79.7440 4 -80.2597 5 -92.9866
6 -92.9073 7 -93.4610 8 -93.2578 9 -39.6802 10 -39.7034
11 -39.4805 12 -39.4363 13 -39.8772 14 -39.8077 15 -39.6068
16 -39.0906 17 -39.6078 18 -42.9891
E-fermi : -5.3283 XC(G=0): -2.5872 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5396 2.00000
2 -24.0029 2.00000
3 -23.6280 2.00000
4 -23.1793 2.00000
5 -14.7600 2.00000
6 -13.4480 2.00000
7 -13.1615 2.00000
8 -11.5216 2.00000
9 -10.5439 2.00000
10 -10.1252 2.00000
11 -9.5092 2.00000
12 -9.3489 2.00000
13 -9.1576 2.00000
14 -8.8827 2.00000
15 -8.3721 2.00000
16 -8.2388 2.00000
17 -8.0800 2.00000
18 -7.3572 2.00000
19 -7.2193 2.00000
20 -6.9718 2.00000
21 -6.9445 2.00000
22 -6.3247 2.00000
23 -6.2393 2.00000
24 -5.8384 2.00184
25 -5.4926 1.99082
26 -0.2765 -0.00000
27 0.0410 0.00000
28 0.3362 0.00000
29 0.7014 0.00000
30 0.8396 0.00000
31 1.0188 0.00000
32 1.3501 0.00000
33 1.5698 0.00000
34 1.6159 0.00000
35 1.6558 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.5400 2.00000
2 -24.0034 2.00000
3 -23.6284 2.00000
4 -23.1798 2.00000
5 -14.7603 2.00000
6 -13.4484 2.00000
7 -13.1617 2.00000
8 -11.5222 2.00000
9 -10.5427 2.00000
10 -10.1264 2.00000
11 -9.5095 2.00000
12 -9.3501 2.00000
13 -9.1583 2.00000
14 -8.8818 2.00000
15 -8.3724 2.00000
16 -8.2394 2.00000
17 -8.0814 2.00000
18 -7.3579 2.00000
19 -7.2202 2.00000
20 -6.9738 2.00000
21 -6.9456 2.00000
22 -6.3260 2.00000
23 -6.2376 2.00000
24 -5.8416 2.00171
25 -5.4938 1.99365
26 -0.2442 -0.00000
27 0.2135 0.00000
28 0.3555 0.00000
29 0.6037 0.00000
30 0.7380 0.00000
31 0.9974 0.00000
32 1.1232 0.00000
33 1.4939 0.00000
34 1.5432 0.00000
35 1.7415 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5400 2.00000
2 -24.0034 2.00000
3 -23.6284 2.00000
4 -23.1799 2.00000
5 -14.7595 2.00000
6 -13.4501 2.00000
7 -13.1621 2.00000
8 -11.5205 2.00000
9 -10.5390 2.00000
10 -10.1257 2.00000
11 -9.5140 2.00000
12 -9.3592 2.00000
13 -9.1568 2.00000
14 -8.8813 2.00000
15 -8.3728 2.00000
16 -8.2390 2.00000
17 -8.0789 2.00000
18 -7.3592 2.00000
19 -7.2125 2.00000
20 -6.9692 2.00000
21 -6.9415 2.00000
22 -6.3234 2.00000
23 -6.2384 2.00000
24 -5.8488 2.00145
25 -5.4993 2.00571
26 -0.2393 -0.00000
27 0.0597 0.00000
28 0.3310 0.00000
29 0.7168 0.00000
30 0.9173 0.00000
31 1.0398 0.00000
32 1.2877 0.00000
33 1.3460 0.00000
34 1.5233 0.00000
35 1.6323 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5400 2.00000
2 -24.0035 2.00000
3 -23.6284 2.00000
4 -23.1798 2.00000
5 -14.7603 2.00000
6 -13.4483 2.00000
7 -13.1617 2.00000
8 -11.5221 2.00000
9 -10.5436 2.00000
10 -10.1257 2.00000
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13 -9.1595 2.00000
14 -8.8829 2.00000
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19 -7.2209 2.00000
20 -6.9727 2.00000
21 -6.9436 2.00000
22 -6.3269 2.00000
23 -6.2401 2.00000
24 -5.8388 2.00182
25 -5.4926 1.99080
26 -0.2696 -0.00000
27 0.1377 0.00000
28 0.3478 0.00000
29 0.5782 0.00000
30 0.8550 0.00000
31 1.0471 0.00000
32 1.2479 0.00000
33 1.4413 0.00000
34 1.5669 0.00000
35 1.7412 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.5400 2.00000
2 -24.0035 2.00000
3 -23.6283 2.00000
4 -23.1798 2.00000
5 -14.7594 2.00000
6 -13.4502 2.00000
7 -13.1621 2.00000
8 -11.5205 2.00000
9 -10.5376 2.00000
10 -10.1264 2.00000
11 -9.5137 2.00000
12 -9.3599 2.00000
13 -9.1572 2.00000
14 -8.8799 2.00000
15 -8.3727 2.00000
16 -8.2391 2.00000
17 -8.0796 2.00000
18 -7.3589 2.00000
19 -7.2123 2.00000
20 -6.9705 2.00000
21 -6.9419 2.00000
22 -6.3239 2.00000
23 -6.2360 2.00000
24 -5.8515 2.00136
25 -5.4995 2.00612
26 -0.2092 -0.00000
27 0.1864 0.00000
28 0.4105 0.00000
29 0.6525 0.00000
30 0.7931 0.00000
31 1.0349 0.00000
32 1.1797 0.00000
33 1.3653 0.00000
34 1.4360 0.00000
35 1.5074 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5399 2.00000
2 -24.0035 2.00000
3 -23.6284 2.00000
4 -23.1798 2.00000
5 -14.7595 2.00000
6 -13.4500 2.00000
7 -13.1620 2.00000
8 -11.5205 2.00000
9 -10.5385 2.00000
10 -10.1256 2.00000
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13 -9.1583 2.00000
14 -8.8811 2.00000
15 -8.3719 2.00000
16 -8.2396 2.00000
17 -8.0787 2.00000
18 -7.3590 2.00000
19 -7.2131 2.00000
20 -6.9695 2.00000
21 -6.9397 2.00000
22 -6.3250 2.00000
23 -6.2385 2.00000
24 -5.8486 2.00145
25 -5.4985 2.00405
26 -0.2535 -0.00000
27 0.0909 0.00000
28 0.4571 0.00000
29 0.7178 0.00000
30 0.9062 0.00000
31 1.0343 0.00000
32 1.1562 0.00000
33 1.3728 0.00000
34 1.4052 0.00000
35 1.6341 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.5400 2.00000
2 -24.0034 2.00000
3 -23.6284 2.00000
4 -23.1798 2.00000
5 -14.7603 2.00000
6 -13.4484 2.00000
7 -13.1617 2.00000
8 -11.5223 2.00000
9 -10.5422 2.00000
10 -10.1263 2.00000
11 -9.5094 2.00000
12 -9.3501 2.00000
13 -9.1598 2.00000
14 -8.8814 2.00000
15 -8.3714 2.00000
16 -8.2398 2.00000
17 -8.0816 2.00000
18 -7.3577 2.00000
19 -7.2208 2.00000
20 -6.9738 2.00000
21 -6.9439 2.00000
22 -6.3275 2.00000
23 -6.2377 2.00000
24 -5.8413 2.00172
25 -5.4931 1.99200
26 -0.2641 -0.00000
27 0.3100 0.00000
28 0.3721 0.00000
29 0.6458 0.00000
30 0.7602 0.00000
31 0.9497 0.00000
32 1.2389 0.00000
33 1.3744 0.00000
34 1.5545 0.00000
35 1.6072 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.5396 2.00000
2 -24.0031 2.00000
3 -23.6280 2.00000
4 -23.1794 2.00000
5 -14.7593 2.00000
6 -13.4499 2.00000
7 -13.1617 2.00000
8 -11.5202 2.00000
9 -10.5369 2.00000
10 -10.1260 2.00000
11 -9.5133 2.00000
12 -9.3596 2.00000
13 -9.1585 2.00000
14 -8.8793 2.00000
15 -8.3714 2.00000
16 -8.2392 2.00000
17 -8.0791 2.00000
18 -7.3582 2.00000
19 -7.2124 2.00000
20 -6.9699 2.00000
21 -6.9399 2.00000
22 -6.3249 2.00000
23 -6.2356 2.00000
24 -5.8505 2.00139
25 -5.4986 2.00411
26 -0.2407 -0.00000
27 0.2106 0.00000
28 0.5069 0.00000
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30 0.8837 0.00000
31 1.1086 0.00000
32 1.2037 0.00000
33 1.2732 0.00000
34 1.3971 0.00000
35 1.6123 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
13.650 -16.723 -0.049 -0.024 0.013 0.061 0.030 -0.017
-16.723 20.517 0.062 0.031 -0.017 -0.078 -0.039 0.021
-0.049 0.062 -10.221 0.013 -0.041 12.621 -0.018 0.054
-0.024 0.031 0.013 -10.216 0.060 -0.018 12.613 -0.080
0.013 -0.017 -0.041 0.060 -10.304 0.054 -0.080 12.731
0.061 -0.078 12.621 -0.018 0.054 -15.501 0.024 -0.073
0.030 -0.039 -0.018 12.613 -0.080 0.024 -15.490 0.108
-0.017 0.021 0.054 -0.080 12.731 -0.073 0.108 -15.649
total augmentation occupancy for first ion, spin component: 1
3.026 0.581 0.174 0.086 -0.049 0.071 0.034 -0.019
0.581 0.144 0.159 0.076 -0.041 0.032 0.015 -0.008
0.174 0.159 2.294 -0.026 0.073 0.296 -0.018 0.055
0.086 0.076 -0.026 2.303 -0.127 -0.018 0.290 -0.082
-0.049 -0.041 0.073 -0.127 2.460 0.055 -0.082 0.406
0.071 0.032 0.296 -0.018 0.055 0.043 -0.005 0.016
0.034 0.015 -0.018 0.290 -0.082 -0.005 0.042 -0.023
-0.019 -0.008 0.055 -0.082 0.406 0.016 -0.023 0.075
------------------------ 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 -12.43892 1323.30332 -168.58890 -87.39823 -88.15165 -718.18826
Hartree 740.49941 1721.71654 646.20497 -52.12841 -50.62069 -492.17022
E(xc) -204.36593 -203.48495 -204.50482 -0.03728 -0.34660 -0.68382
Local -1310.50834 -3595.61537 -1069.75796 135.22123 131.62760 1193.75334
n-local 13.94085 14.76452 16.15666 -2.03136 1.17230 1.27728
augment 7.87049 6.51554 7.86298 0.53703 0.20401 0.45447
Kinetic 755.16625 722.10082 762.97682 7.21363 5.44905 14.36718
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3031370 -3.1665241 -2.1171994 1.3766132 -0.6659934 -1.1900503
in kB -3.6900339 -5.0733331 -3.3921289 2.2055785 -1.0670396 -1.9066716
external PRESSURE = -4.0518320 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
-----------------------------------------------------------------------------------------------
-.487E+02 0.207E+03 0.725E+02 0.541E+02 -.227E+03 -.824E+02 -.502E+01 0.199E+02 0.954E+01 0.144E-03 -.788E-03 -.400E-03
-.831E+02 -.384E+02 0.152E+03 0.764E+02 0.394E+02 -.163E+03 0.641E+01 -.502E+00 0.109E+02 0.335E-03 0.437E-04 -.103E-03
0.554E+02 0.656E+02 -.176E+03 -.447E+02 -.700E+02 0.187E+03 -.110E+02 0.472E+01 -.113E+02 -.265E-03 -.237E-03 0.127E-05
0.765E+02 -.134E+03 -.279E+02 -.674E+02 0.131E+03 0.239E+02 -.952E+01 0.402E+01 0.357E+01 -.263E-06 0.599E-03 -.117E-03
0.126E+03 0.147E+03 -.161E+02 -.128E+03 -.149E+03 0.160E+02 0.123E+01 0.227E+01 0.433E+00 0.664E-03 -.489E-03 -.663E-03
-.177E+03 0.620E+02 0.474E+02 0.181E+03 -.636E+02 -.467E+02 -.369E+01 0.118E+01 -.534E+00 -.204E-03 -.122E-02 0.199E-03
0.115E+03 -.734E+02 -.151E+03 -.116E+03 0.732E+02 0.154E+03 0.147E+01 -.583E-01 -.238E+01 -.245E-03 0.217E-03 0.302E-03
-.523E+02 -.144E+03 0.642E+02 0.627E+02 0.150E+03 -.680E+02 -.986E+01 -.559E+01 0.357E+01 0.112E-03 0.923E-03 -.151E-03
0.108E+02 0.421E+02 -.311E+02 -.108E+02 -.450E+02 0.334E+02 0.298E-01 0.252E+01 -.214E+01 0.368E-06 -.760E-04 -.446E-04
0.471E+02 0.162E+02 0.261E+02 -.498E+02 -.162E+02 -.283E+02 0.259E+01 -.490E-01 0.193E+01 -.182E-04 -.550E-04 -.331E-04
-.334E+02 0.237E+02 0.382E+02 0.348E+02 -.250E+02 -.409E+02 -.144E+01 0.157E+01 0.241E+01 0.283E-04 -.973E-04 -.161E-04
-.474E+02 0.604E+01 -.275E+02 0.496E+02 -.576E+01 0.301E+02 -.214E+01 -.991E-01 -.234E+01 0.494E-04 -.516E-04 -.913E-05
0.499E+02 -.955E+01 -.147E+02 -.525E+02 0.978E+01 0.147E+02 0.301E+01 -.198E+00 -.123E+00 -.720E-04 0.434E-05 0.457E-04
-.538E+01 -.190E+02 -.490E+02 0.647E+01 0.199E+02 0.513E+02 -.116E+01 -.958E+00 -.270E+01 -.945E-05 0.546E-04 0.797E-04
0.118E+02 -.446E+02 0.241E+02 -.124E+02 0.465E+02 -.251E+02 0.669E+00 -.209E+01 0.824E+00 0.664E-04 0.101E-03 -.459E-04
-.138E+02 -.254E+02 0.439E+02 0.146E+02 0.262E+02 -.468E+02 -.602E+00 -.915E+00 0.283E+01 0.344E-04 0.114E-03 -.774E-05
-.398E+02 -.298E+02 -.221E+02 0.418E+02 0.309E+02 0.242E+02 -.199E+01 -.102E+01 -.224E+01 0.631E-05 0.892E-04 -.525E-04
0.383E+02 -.723E+02 0.332E+02 -.398E+02 0.752E+02 -.343E+02 0.133E+01 -.319E+01 0.192E+01 0.117E-04 0.198E-03 -.974E-04
-----------------------------------------------------------------------------------------------
0.296E+02 -.215E+02 -.142E+02 0.711E-13 -.284E-13 0.711E-14 -.297E+02 0.215E+02 0.142E+02 0.639E-03 -.672E-03 -.111E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69266 2.25943 4.83182 0.404759 -0.150981 -0.353701
5.28349 4.75625 4.08413 -0.252368 0.499930 -0.068615
3.34801 3.67115 6.61056 -0.273848 0.311837 0.508407
3.49869 6.07260 5.62715 -0.330338 0.360614 -0.407290
3.33001 2.30600 5.69906 -0.276046 0.198877 0.337452
5.90782 3.29098 4.40591 -0.011048 -0.393892 0.166867
2.85618 5.20400 6.89827 -0.151619 -0.226977 0.252817
5.01525 6.40331 4.29083 0.459114 -0.000280 -0.231079
3.30782 1.17956 6.63755 -0.033570 -0.364173 0.150273
2.14491 2.32851 4.81869 -0.183793 -0.041056 -0.179178
6.56671 2.60262 3.27336 -0.024040 0.246787 -0.334499
6.89715 3.35811 5.50701 0.049852 0.175415 0.214911
1.34260 5.31533 6.93874 0.471622 0.027970 -0.172555
3.42795 5.67802 8.21312 -0.068365 -0.133164 -0.403662
3.89051 7.61363 4.23524 0.017154 -0.204644 -0.122551
5.33679 6.83833 2.89522 0.265615 -0.127444 -0.041138
5.95376 6.88920 5.33576 0.018605 0.152341 -0.134871
3.30055 6.95815 5.00815 -0.081687 -0.331161 0.818412
-----------------------------------------------------------------------------------
total drift: -0.015144 0.018940 0.002640
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.8970789979 eV
energy without entropy= -88.9093020391 energy(sigma->0) = -88.90115334
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.006 4.225
2 1.233 2.974 0.004 4.210
3 1.234 2.983 0.005 4.222
4 1.247 2.940 0.006 4.193
5 0.677 0.981 0.323 1.981
6 0.671 0.965 0.314 1.950
7 0.671 0.939 0.289 1.899
8 0.660 0.884 0.232 1.776
9 0.155 0.001 0.000 0.156
10 0.154 0.001 0.000 0.155
11 0.153 0.001 0.000 0.154
12 0.154 0.001 0.000 0.154
13 0.148 0.001 0.000 0.149
14 0.149 0.001 0.000 0.149
15 0.150 0.001 0.000 0.150
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.119 0.005 0.000 0.124
--------------------------------------------------
tot 9.12 15.66 1.18 25.95
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.936
User time (sec): 162.020
System time (sec): 0.916
Elapsed time (sec): 163.525
Maximum memory used (kb): 898720.
Average memory used (kb): N/A
Minor page faults: 102201
Major page faults: 0
Voluntary context switches: 6853