iterations/neb0_image05_iter54_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 22:59:32
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 0.470 0.223 0.482- 5 1.64 6 1.65
2 0.526 0.476 0.410- 6 1.63 8 1.67
3 0.333 0.365 0.667- 7 1.63 5 1.66
4 0.349 0.604 0.558- 18 1.05 7 1.68 8 2.03
5 0.332 0.230 0.570- 9 1.48 10 1.50 1 1.64 3 1.66
6 0.590 0.329 0.442- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.287 0.519 0.688- 13 1.50 14 1.50 3 1.63 4 1.68
8 0.503 0.640 0.431- 16 1.46 17 1.48 15 1.63 2 1.67 4 2.03
9 0.330 0.115 0.665- 5 1.48
10 0.212 0.233 0.480- 5 1.50
11 0.655 0.267 0.324- 6 1.48
12 0.690 0.339 0.553- 6 1.49
13 0.137 0.535 0.689- 7 1.50
14 0.344 0.569 0.818- 7 1.50
15 0.393 0.761 0.422- 8 1.63
16 0.531 0.682 0.293- 8 1.46
17 0.597 0.693 0.533- 8 1.48
18 0.330 0.693 0.505- 4 1.05
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)
0.469851920 0.223406430 0.481516340
0.526094100 0.475861050 0.410438810
0.333338760 0.364648870 0.666995270
0.349185760 0.603651070 0.557531090
0.332151390 0.229597620 0.570358270
0.590483120 0.329233700 0.441827850
0.286919690 0.519493880 0.688436270
0.503255190 0.640345780 0.430823830
0.330375380 0.115401010 0.665241700
0.212372290 0.232808630 0.480230650
0.654730140 0.266581150 0.323913500
0.689528780 0.338913490 0.552792330
0.137390830 0.534621840 0.689476730
0.344017880 0.569026400 0.818344360
0.393331210 0.760523800 0.421693300
0.530551760 0.682211100 0.293373380
0.596931550 0.692980070 0.532707280
0.329576380 0.693212070 0.505357010
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)
0.46985192 0.22340643 0.48151634
0.52609410 0.47586105 0.41043881
0.33333876 0.36464887 0.66699527
0.34918576 0.60365107 0.55753109
0.33215139 0.22959762 0.57035827
0.59048312 0.32923370 0.44182785
0.28691969 0.51949388 0.68843627
0.50325519 0.64034578 0.43082383
0.33037538 0.11540101 0.66524170
0.21237229 0.23280863 0.48023065
0.65473014 0.26658115 0.32391350
0.68952878 0.33891349 0.55279233
0.13739083 0.53462184 0.68947673
0.34401788 0.56902640 0.81834436
0.39333121 0.76052380 0.42169330
0.53055176 0.68221110 0.29337338
0.59693155 0.69298007 0.53270728
0.32957638 0.69321207 0.50535701
position of ions in cartesian coordinates (Angst):
4.69851920 2.23406430 4.81516340
5.26094100 4.75861050 4.10438810
3.33338760 3.64648870 6.66995270
3.49185760 6.03651070 5.57531090
3.32151390 2.29597620 5.70358270
5.90483120 3.29233700 4.41827850
2.86919690 5.19493880 6.88436270
5.03255190 6.40345780 4.30823830
3.30375380 1.15401010 6.65241700
2.12372290 2.32808630 4.80230650
6.54730140 2.66581150 3.23913500
6.89528780 3.38913490 5.52792330
1.37390830 5.34621840 6.89476730
3.44017880 5.69026400 8.18344360
3.93331210 7.60523800 4.21693300
5.30551760 6.82211100 2.93373380
5.96931550 6.92980070 5.32707280
3.29576380 6.93212070 5.05357010
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4054 (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) : 0.3731963E+03 (-0.1431056E+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 = 1139.21101771
-Hartree energ DENC = -2931.68129504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69352688
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01039442
eigenvalues EBANDS = -267.76216579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.19629616 eV
energy without entropy = 373.18590174 energy(sigma->0) = 373.19283136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3690405E+03 (-0.3570449E+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 = 1139.21101771
-Hartree energ DENC = -2931.68129504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69352688
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00492655
eigenvalues EBANDS = -636.79717443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.15581965 eV
energy without entropy = 4.15089310 energy(sigma->0) = 4.15417747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9788196E+02 (-0.9753464E+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 = 1139.21101771
-Hartree energ DENC = -2931.68129504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69352688
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01186180
eigenvalues EBANDS = -734.68606626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.72613693 eV
energy without entropy = -93.73799873 energy(sigma->0) = -93.73009086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4719907E+01 (-0.4706043E+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 = 1139.21101771
-Hartree energ DENC = -2931.68129504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69352688
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159911
eigenvalues EBANDS = -739.40571039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.44604375 eV
energy without entropy = -98.45764286 energy(sigma->0) = -98.44991012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1010773E+00 (-0.1010386E+00)
number of electron 49.9999964 magnetization
augmentation part 2.6636474 magnetization
Broyden mixing:
rms(total) = 0.21859E+01 rms(broyden)= 0.21850E+01
rms(prec ) = 0.26838E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.21101771
-Hartree energ DENC = -2931.68129504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69352688
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159882
eigenvalues EBANDS = -739.50678736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.54712101 eV
energy without entropy = -98.55871983 energy(sigma->0) = -98.55098728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8242747E+01 (-0.2878796E+01)
number of electron 49.9999971 magnetization
augmentation part 2.1129252 magnetization
Broyden mixing:
rms(total) = 0.11252E+01 rms(broyden)= 0.11249E+01
rms(prec ) = 0.12615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
1.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.21101771
-Hartree energ DENC = -3030.79740231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.18262907
PAW double counting = 3069.57776507 -3007.90908881
entropy T*S EENTRO = 0.01169677
eigenvalues EBANDS = -637.21614305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30437436 eV
energy without entropy = -90.31607113 energy(sigma->0) = -90.30827328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8445722E+00 (-0.1749895E+00)
number of electron 49.9999972 magnetization
augmentation part 2.0265819 magnetization
Broyden mixing:
rms(total) = 0.46582E+00 rms(broyden)= 0.46576E+00
rms(prec ) = 0.57283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
1.1279 1.4199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.21101771
-Hartree energ DENC = -3056.51566688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23026265
PAW double counting = 4628.66813458 -4567.10626624
entropy T*S EENTRO = 0.01162443
eigenvalues EBANDS = -612.59405960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45980215 eV
energy without entropy = -89.47142658 energy(sigma->0) = -89.46367696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3781595E+00 (-0.6002013E-01)
number of electron 49.9999971 magnetization
augmentation part 2.0484673 magnetization
Broyden mixing:
rms(total) = 0.15708E+00 rms(broyden)= 0.15707E+00
rms(prec ) = 0.22019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
2.1670 1.0984 1.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.21101771
-Hartree energ DENC = -3071.60964403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44646900
PAW double counting = 5311.26677294 -5249.70172963
entropy T*S EENTRO = 0.01161567
eigenvalues EBANDS = -598.34129548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.08164262 eV
energy without entropy = -89.09325829 energy(sigma->0) = -89.08551451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8548772E-01 (-0.1271012E-01)
number of electron 49.9999971 magnetization
augmentation part 2.0502135 magnetization
Broyden mixing:
rms(total) = 0.43403E-01 rms(broyden)= 0.43381E-01
rms(prec ) = 0.89850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4807
2.3481 1.1048 1.1048 1.3650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.21101771
-Hartree energ DENC = -3087.28096567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40603402
PAW double counting = 5587.10582481 -5525.59060472
entropy T*S EENTRO = 0.01161746
eigenvalues EBANDS = -583.49422972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.99615490 eV
energy without entropy = -89.00777236 energy(sigma->0) = -89.00002739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.1073685E-01 (-0.3895770E-02)
number of electron 49.9999971 magnetization
augmentation part 2.0401242 magnetization
Broyden mixing:
rms(total) = 0.30636E-01 rms(broyden)= 0.30624E-01
rms(prec ) = 0.57700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5975
2.4033 2.4033 0.9259 1.1275 1.1275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.21101771
-Hartree energ DENC = -3095.84648356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75410640
PAW double counting = 5624.46941913 -5562.96657626
entropy T*S EENTRO = 0.01161857
eigenvalues EBANDS = -575.25367123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.98541805 eV
energy without entropy = -88.99703661 energy(sigma->0) = -88.98929090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2448512E-02 (-0.8599860E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0444842 magnetization
Broyden mixing:
rms(total) = 0.12338E-01 rms(broyden)= 0.12334E-01
rms(prec ) = 0.31650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5707
2.7330 2.1207 0.9708 1.2759 1.1619 1.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.21101771
-Hartree energ DENC = -3098.44252564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73869970
PAW double counting = 5559.73394758 -5498.19199229
entropy T*S EENTRO = 0.01161845
eigenvalues EBANDS = -572.68378327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.98786656 eV
energy without entropy = -88.99948501 energy(sigma->0) = -88.99173938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2582958E-02 (-0.2654616E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0440609 magnetization
Broyden mixing:
rms(total) = 0.97879E-02 rms(broyden)= 0.97866E-02
rms(prec ) = 0.21483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6267
2.8958 2.6543 0.9448 1.3214 1.3214 1.1245 1.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.21101771
-Hartree energ DENC = -3101.07566989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82358249
PAW double counting = 5567.17916539 -5505.63316732
entropy T*S EENTRO = 0.01161852
eigenvalues EBANDS = -570.14214762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.99044952 eV
energy without entropy = -89.00206804 energy(sigma->0) = -88.99432236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.4990627E-02 (-0.1209766E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0451358 magnetization
Broyden mixing:
rms(total) = 0.69648E-02 rms(broyden)= 0.69635E-02
rms(prec ) = 0.12641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7374
3.8318 2.3542 2.3542 0.9283 1.0983 1.0983 1.1172 1.1172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.21101771
-Hartree energ DENC = -3102.37488344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80869169
PAW double counting = 5549.63352534 -5488.07655752
entropy T*S EENTRO = 0.01161820
eigenvalues EBANDS = -568.84400332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.99544014 eV
energy without entropy = -89.00705834 energy(sigma->0) = -88.99931288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2751397E-02 (-0.8911936E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0434539 magnetization
Broyden mixing:
rms(total) = 0.32509E-02 rms(broyden)= 0.32485E-02
rms(prec ) = 0.68290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8522
5.0305 2.6188 2.2806 0.9083 1.1623 1.1610 1.1610 1.1735 1.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.21101771
-Hartree energ DENC = -3103.57768729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84521190
PAW double counting = 5562.03110209 -5500.47810253
entropy T*S EENTRO = 0.01161839
eigenvalues EBANDS = -567.67650301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.99819154 eV
energy without entropy = -89.00980994 energy(sigma->0) = -89.00206434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.2879332E-02 (-0.4805513E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0431725 magnetization
Broyden mixing:
rms(total) = 0.26957E-02 rms(broyden)= 0.26941E-02
rms(prec ) = 0.43405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8434
5.6804 2.6653 2.2328 1.6591 1.1193 1.1193 1.0895 1.0895 0.8875 0.8913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.21101771
-Hartree energ DENC = -3103.79208841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83787123
PAW double counting = 5561.55826297 -5500.00588790
entropy T*S EENTRO = 0.01161860
eigenvalues EBANDS = -567.45701626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.00107087 eV
energy without entropy = -89.01268947 energy(sigma->0) = -89.00494374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9635733E-03 (-0.7550714E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0434496 magnetization
Broyden mixing:
rms(total) = 0.14893E-02 rms(broyden)= 0.14892E-02
rms(prec ) = 0.26651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9565
6.2999 2.9849 2.2315 2.2315 1.1894 1.1894 1.1530 1.1530 1.2000 0.9444
0.9444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.21101771
-Hartree energ DENC = -3103.77354185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83242508
PAW double counting = 5561.22798353 -5499.67500756
entropy T*S EENTRO = 0.01161852
eigenvalues EBANDS = -567.47168107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.00203445 eV
energy without entropy = -89.01365296 energy(sigma->0) = -89.00590728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) :-0.9848215E-03 (-0.1924066E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0438317 magnetization
Broyden mixing:
rms(total) = 0.16794E-02 rms(broyden)= 0.16781E-02
rms(prec ) = 0.23110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9516
6.6075 3.1380 2.5738 1.8806 1.8806 1.0731 1.0731 1.1442 1.1442 0.9084
0.9981 0.9981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.21101771
-Hartree energ DENC = -3103.73955858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82749707
PAW double counting = 5560.99308853 -5499.43965749
entropy T*S EENTRO = 0.01161840
eigenvalues EBANDS = -567.50217610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.00301927 eV
energy without entropy = -89.01463767 energy(sigma->0) = -89.00689207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.2473791E-03 (-0.6478651E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0435942 magnetization
Broyden mixing:
rms(total) = 0.10120E-02 rms(broyden)= 0.10113E-02
rms(prec ) = 0.13627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9243
7.0559 3.6171 2.5619 2.1084 1.4965 1.0912 1.0912 1.1153 1.1153 0.9244
0.8849 0.9768 0.9768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.21101771
-Hartree energ DENC = -3103.76289252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82957041
PAW double counting = 5561.32103361 -5499.76807886
entropy T*S EENTRO = 0.01161850
eigenvalues EBANDS = -567.48068668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.00326665 eV
energy without entropy = -89.01488515 energy(sigma->0) = -89.00713948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5065439E-04 (-0.1785266E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0436464 magnetization
Broyden mixing:
rms(total) = 0.73635E-03 rms(broyden)= 0.73608E-03
rms(prec ) = 0.99781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9397
7.2560 3.9102 2.5882 2.1400 1.7889 1.1979 1.1979 1.1425 1.1425 0.9141
1.0016 1.0016 0.9369 0.9369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.21101771
-Hartree energ DENC = -3103.74851024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82830293
PAW double counting = 5560.95670762 -5499.40357292
entropy T*S EENTRO = 0.01161850
eigenvalues EBANDS = -567.49403210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.00331730 eV
energy without entropy = -89.01493580 energy(sigma->0) = -89.00719014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1011873E-03 (-0.2446080E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0435911 magnetization
Broyden mixing:
rms(total) = 0.45907E-03 rms(broyden)= 0.45846E-03
rms(prec ) = 0.61686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9560
7.4198 4.2568 2.6565 2.6565 1.8545 1.1050 1.1050 1.2710 1.1501 1.1501
0.9577 0.9577 0.9003 0.9491 0.9491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.21101771
-Hartree energ DENC = -3103.74750108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82860589
PAW double counting = 5561.02248373 -5499.46952924
entropy T*S EENTRO = 0.01161849
eigenvalues EBANDS = -567.49526519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.00341849 eV
energy without entropy = -89.01503698 energy(sigma->0) = -89.00729132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.3810268E-04 (-0.5623686E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0435696 magnetization
Broyden mixing:
rms(total) = 0.35928E-03 rms(broyden)= 0.35917E-03
rms(prec ) = 0.45792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9815
7.7609 4.6786 2.8445 2.5688 1.7880 1.7880 1.1614 1.1614 0.9498 0.9498
1.1445 1.1445 0.9621 0.9621 0.9196 0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.21101771
-Hartree energ DENC = -3103.74059324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82827050
PAW double counting = 5560.86097058 -5499.30794811
entropy T*S EENTRO = 0.01161848
eigenvalues EBANDS = -567.50194370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.00345659 eV
energy without entropy = -89.01507507 energy(sigma->0) = -89.00732942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1185928E-04 (-0.4180920E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0436092 magnetization
Broyden mixing:
rms(total) = 0.23737E-03 rms(broyden)= 0.23722E-03
rms(prec ) = 0.30302E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9267
7.8577 4.7479 2.8327 2.5838 2.0347 1.6315 0.9612 0.9612 1.1174 1.1174
1.0697 1.0697 1.0828 1.0828 0.9495 0.9119 0.7422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.21101771
-Hartree energ DENC = -3103.73815748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82810870
PAW double counting = 5560.92486952 -5499.37178142
entropy T*S EENTRO = 0.01161848
eigenvalues EBANDS = -567.50429515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.00346845 eV
energy without entropy = -89.01508693 energy(sigma->0) = -89.00734128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3239130E-05 (-0.1111651E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0436092 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.21101771
-Hartree energ DENC = -3103.74012212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82825040
PAW double counting = 5560.91086016 -5499.35781496
entropy T*S EENTRO = 0.01161849
eigenvalues EBANDS = -567.50243255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.00347169 eV
energy without entropy = -89.01509018 energy(sigma->0) = -89.00734452
--------------------------------------------------------------------------------------------------------
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 -79.5586 2 -79.3548 3 -79.8644 4 -80.4867 5 -93.1975
6 -92.9293 7 -93.5321 8 -93.0118 9 -39.6924 10 -39.7563
11 -39.4740 12 -39.4862 13 -39.9693 14 -39.9099 15 -39.2117
16 -39.0227 17 -39.5927 18 -43.3712
E-fermi : -5.1075 XC(G=0): -2.5876 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8065 2.00000
2 -24.0508 2.00000
3 -23.6544 2.00000
4 -23.1519 2.00000
5 -14.7812 2.00000
6 -13.4441 2.00000
7 -13.1571 2.00000
8 -11.5839 2.00000
9 -10.5846 2.00000
10 -10.2291 2.00000
11 -9.5513 2.00000
12 -9.3269 2.00000
13 -9.2159 2.00000
14 -8.9188 2.00000
15 -8.3799 2.00000
16 -8.2712 2.00000
17 -8.1720 2.00000
18 -7.4507 2.00000
19 -7.2953 2.00000
20 -6.9878 2.00000
21 -6.9087 2.00000
22 -6.4086 2.00000
23 -6.2807 2.00000
24 -5.8556 2.00000
25 -5.2713 1.98940
26 -0.0719 -0.00000
27 0.0815 -0.00000
28 0.2631 0.00000
29 0.6499 0.00000
30 0.9163 0.00000
31 1.0345 0.00000
32 1.3129 0.00000
33 1.5599 0.00000
34 1.6223 0.00000
35 1.6548 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8070 2.00000
2 -24.0513 2.00000
3 -23.6549 2.00000
4 -23.1524 2.00000
5 -14.7815 2.00000
6 -13.4446 2.00000
7 -13.1573 2.00000
8 -11.5846 2.00000
9 -10.5835 2.00000
10 -10.2301 2.00000
11 -9.5519 2.00000
12 -9.3275 2.00000
13 -9.2169 2.00000
14 -8.9181 2.00000
15 -8.3802 2.00000
16 -8.2717 2.00000
17 -8.1732 2.00000
18 -7.4514 2.00000
19 -7.2964 2.00000
20 -6.9891 2.00000
21 -6.9104 2.00000
22 -6.4099 2.00000
23 -6.2797 2.00000
24 -5.8581 2.00000
25 -5.2723 1.99183
26 -0.0177 -0.00000
27 0.2423 0.00000
28 0.2892 0.00000
29 0.5987 0.00000
30 0.7226 0.00000
31 1.0149 0.00000
32 1.1443 0.00000
33 1.4837 0.00000
34 1.5249 0.00000
35 1.7156 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8070 2.00000
2 -24.0513 2.00000
3 -23.6548 2.00000
4 -23.1525 2.00000
5 -14.7807 2.00000
6 -13.4460 2.00000
7 -13.1577 2.00000
8 -11.5831 2.00000
9 -10.5802 2.00000
10 -10.2295 2.00000
11 -9.5540 2.00000
12 -9.3395 2.00000
13 -9.2147 2.00000
14 -8.9173 2.00000
15 -8.3808 2.00000
16 -8.2725 2.00000
17 -8.1696 2.00000
18 -7.4515 2.00000
19 -7.2913 2.00000
20 -6.9865 2.00000
21 -6.9027 2.00000
22 -6.4081 2.00000
23 -6.2796 2.00000
24 -5.8632 2.00000
25 -5.2809 2.01046
26 -0.0504 -0.00000
27 0.1205 -0.00000
28 0.3132 0.00000
29 0.6684 0.00000
30 0.8754 0.00000
31 1.0715 0.00000
32 1.2334 0.00000
33 1.4070 0.00000
34 1.5594 0.00000
35 1.6290 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8069 2.00000
2 -24.0514 2.00000
3 -23.6548 2.00000
4 -23.1524 2.00000
5 -14.7815 2.00000
6 -13.4445 2.00000
7 -13.1573 2.00000
8 -11.5845 2.00000
9 -10.5843 2.00000
10 -10.2296 2.00000
11 -9.5517 2.00000
12 -9.3275 2.00000
13 -9.2175 2.00000
14 -8.9191 2.00000
15 -8.3793 2.00000
16 -8.2721 2.00000
17 -8.1727 2.00000
18 -7.4515 2.00000
19 -7.2968 2.00000
20 -6.9869 2.00000
21 -6.9096 2.00000
22 -6.4109 2.00000
23 -6.2814 2.00000
24 -5.8563 2.00000
25 -5.2713 1.98940
26 -0.0437 -0.00000
27 0.1673 -0.00000
28 0.2790 0.00000
29 0.5706 0.00000
30 0.8100 0.00000
31 1.0643 0.00000
32 1.2874 0.00000
33 1.4392 0.00000
34 1.5655 0.00000
35 1.7072 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.8069 2.00000
2 -24.0514 2.00000
3 -23.6547 2.00000
4 -23.1524 2.00000
5 -14.7807 2.00000
6 -13.4462 2.00000
7 -13.1576 2.00000
8 -11.5832 2.00000
9 -10.5789 2.00000
10 -10.2299 2.00000
11 -9.5541 2.00000
12 -9.3397 2.00000
13 -9.2153 2.00000
14 -8.9160 2.00000
15 -8.3808 2.00000
16 -8.2724 2.00000
17 -8.1704 2.00000
18 -7.4511 2.00000
19 -7.2912 2.00000
20 -6.9871 2.00000
21 -6.9036 2.00000
22 -6.4085 2.00000
23 -6.2779 2.00000
24 -5.8653 2.00000
25 -5.2810 2.01062
26 0.0225 -0.00000
27 0.2024 -0.00000
28 0.3872 0.00000
29 0.6269 0.00000
30 0.7892 0.00000
31 1.0244 0.00000
32 1.1959 0.00000
33 1.3666 0.00000
34 1.4267 0.00000
35 1.5182 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8069 2.00000
2 -24.0513 2.00000
3 -23.6548 2.00000
4 -23.1524 2.00000
5 -14.7808 2.00000
6 -13.4460 2.00000
7 -13.1576 2.00000
8 -11.5831 2.00000
9 -10.5798 2.00000
10 -10.2294 2.00000
11 -9.5538 2.00000
12 -9.3396 2.00000
13 -9.2159 2.00000
14 -8.9173 2.00000
15 -8.3798 2.00000
16 -8.2728 2.00000
17 -8.1696 2.00000
18 -7.4515 2.00000
19 -7.2917 2.00000
20 -6.9849 2.00000
21 -6.9029 2.00000
22 -6.4097 2.00000
23 -6.2795 2.00000
24 -5.8633 2.00000
25 -5.2802 2.00900
26 -0.0473 -0.00000
27 0.1139 -0.00000
28 0.4385 0.00000
29 0.6845 0.00000
30 0.9095 0.00000
31 1.0455 0.00000
32 1.1797 0.00000
33 1.3268 0.00000
34 1.4309 0.00000
35 1.6073 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.8070 2.00000
2 -24.0512 2.00000
3 -23.6548 2.00000
4 -23.1524 2.00000
5 -14.7815 2.00000
6 -13.4446 2.00000
7 -13.1573 2.00000
8 -11.5847 2.00000
9 -10.5830 2.00000
10 -10.2300 2.00000
11 -9.5519 2.00000
12 -9.3277 2.00000
13 -9.2181 2.00000
14 -8.9179 2.00000
15 -8.3791 2.00000
16 -8.2722 2.00000
17 -8.1733 2.00000
18 -7.4513 2.00000
19 -7.2968 2.00000
20 -6.9876 2.00000
21 -6.9103 2.00000
22 -6.4114 2.00000
23 -6.2795 2.00000
24 -5.8581 2.00000
25 -5.2717 1.99039
26 -0.0525 -0.00000
27 0.2935 0.00000
28 0.3935 0.00000
29 0.6101 0.00000
30 0.7718 0.00000
31 0.9339 0.00000
32 1.2409 0.00000
33 1.3420 0.00000
34 1.5446 0.00000
35 1.6374 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.8065 2.00000
2 -24.0509 2.00000
3 -23.6545 2.00000
4 -23.1520 2.00000
5 -14.7806 2.00000
6 -13.4459 2.00000
7 -13.1573 2.00000
8 -11.5829 2.00000
9 -10.5782 2.00000
10 -10.2295 2.00000
11 -9.5537 2.00000
12 -9.3395 2.00000
13 -9.2163 2.00000
14 -8.9156 2.00000
15 -8.3793 2.00000
16 -8.2722 2.00000
17 -8.1699 2.00000
18 -7.4507 2.00000
19 -7.2912 2.00000
20 -6.9853 2.00000
21 -6.9030 2.00000
22 -6.4096 2.00000
23 -6.2772 2.00000
24 -5.8646 2.00000
25 -5.2801 2.00888
26 -0.0262 -0.00000
27 0.2200 0.00000
28 0.4902 0.00000
29 0.6469 0.00000
30 0.8942 0.00000
31 1.1224 0.00000
32 1.2091 0.00000
33 1.2768 0.00000
34 1.3954 0.00000
35 1.6302 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
13.656 -16.731 -0.051 -0.025 0.011 0.064 0.032 -0.014
-16.731 20.527 0.065 0.032 -0.014 -0.082 -0.040 0.018
-0.051 0.065 -10.234 0.011 -0.040 12.639 -0.015 0.053
-0.025 0.032 0.011 -10.226 0.058 -0.015 12.628 -0.077
0.011 -0.014 -0.040 0.058 -10.312 0.053 -0.077 12.743
0.064 -0.082 12.639 -0.015 0.053 -15.528 0.020 -0.071
0.032 -0.040 -0.015 12.628 -0.077 0.020 -15.513 0.104
-0.014 0.018 0.053 -0.077 12.743 -0.071 0.104 -15.667
total augmentation occupancy for first ion, spin component: 1
3.000 0.566 0.179 0.085 -0.038 0.073 0.034 -0.015
0.566 0.141 0.167 0.082 -0.036 0.034 0.016 -0.007
0.179 0.167 2.284 -0.027 0.075 0.294 -0.016 0.054
0.085 0.082 -0.027 2.285 -0.115 -0.016 0.285 -0.079
-0.038 -0.036 0.075 -0.115 2.431 0.054 -0.080 0.398
0.073 0.034 0.294 -0.016 0.054 0.043 -0.005 0.015
0.034 0.016 -0.016 0.285 -0.080 -0.005 0.041 -0.022
-0.015 -0.007 0.054 -0.079 0.398 0.015 -0.022 0.073
------------------------ 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 -19.23432 1326.78248 -168.33930 -85.58822 -94.13800 -706.52365
Hartree 736.71742 1719.51838 647.50579 -51.65019 -55.39209 -487.30113
E(xc) -204.30560 -203.41365 -204.49037 -0.03018 -0.33349 -0.67251
Local -1301.10831 -3595.04075 -1071.84286 132.88578 141.87017 1177.86094
n-local 13.44951 14.73782 16.33154 -2.00729 1.26493 1.63860
augment 7.91496 6.35407 7.87259 0.55363 0.22468 0.40975
Kinetic 756.38472 720.12156 763.19250 6.79982 5.66101 12.92446
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6485631 -3.4070227 -2.2370588 0.9633588 -0.8427940 -1.6635478
in kB -4.2434678 -5.4586546 -3.5841648 1.5434716 -1.3503054 -2.6652986
external PRESSURE = -4.4287624 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
-----------------------------------------------------------------------------------------------
-.460E+02 0.206E+03 0.724E+02 0.506E+02 -.227E+03 -.827E+02 -.467E+01 0.209E+02 0.104E+02 0.126E-03 -.207E-03 -.135E-03
-.825E+02 -.338E+02 0.150E+03 0.749E+02 0.339E+02 -.161E+03 0.762E+01 -.125E-01 0.112E+02 0.204E-05 0.100E-03 -.321E-03
0.537E+02 0.708E+02 -.180E+03 -.437E+02 -.775E+02 0.194E+03 -.101E+02 0.661E+01 -.141E+02 -.875E-04 -.288E-04 0.155E-03
0.833E+02 -.126E+03 -.226E+02 -.746E+02 0.117E+03 0.177E+02 -.887E+01 0.854E+01 0.498E+01 0.165E-03 0.125E-03 -.141E-03
0.122E+03 0.142E+03 -.132E+02 -.124E+03 -.145E+03 0.133E+02 0.172E+01 0.271E+01 0.132E+00 -.473E-03 -.690E-05 0.288E-03
-.177E+03 0.615E+02 0.439E+02 0.181E+03 -.625E+02 -.439E+02 -.351E+01 0.894E+00 0.358E-01 0.337E-03 0.498E-03 -.312E-03
0.110E+03 -.770E+02 -.148E+03 -.113E+03 0.769E+02 0.151E+03 0.209E+01 0.995E-01 -.285E+01 0.946E-04 0.506E-04 -.168E-03
-.591E+02 -.145E+03 0.593E+02 0.684E+02 0.152E+03 -.642E+02 -.926E+01 -.603E+01 0.472E+01 -.221E-04 -.118E-03 -.136E-03
0.104E+02 0.416E+02 -.305E+02 -.105E+02 -.441E+02 0.325E+02 0.135E-01 0.244E+01 -.208E+01 -.385E-04 -.635E-04 0.141E-04
0.462E+02 0.157E+02 0.260E+02 -.485E+02 -.156E+02 -.278E+02 0.248E+01 -.549E-01 0.188E+01 -.711E-04 -.224E-04 -.190E-04
-.331E+02 0.224E+02 0.394E+02 0.345E+02 -.236E+02 -.421E+02 -.138E+01 0.141E+01 0.254E+01 0.767E-04 -.572E-04 -.745E-04
-.470E+02 0.541E+01 -.276E+02 0.491E+02 -.516E+01 0.300E+02 -.210E+01 -.186E+00 -.232E+01 0.765E-04 -.367E-05 0.205E-05
0.506E+02 -.107E+02 -.142E+02 -.535E+02 0.110E+02 0.142E+02 0.309E+01 -.297E+00 -.547E-01 -.487E-04 -.127E-04 0.137E-04
-.564E+01 -.201E+02 -.489E+02 0.680E+01 0.210E+02 0.513E+02 -.117E+01 -.101E+01 -.272E+01 0.183E-04 0.310E-04 0.521E-04
0.120E+02 -.446E+02 0.237E+02 -.129E+02 0.465E+02 -.244E+02 0.818E+00 -.202E+01 0.796E+00 0.424E-04 0.466E-04 -.235E-04
-.133E+02 -.259E+02 0.452E+02 0.144E+02 0.268E+02 -.488E+02 -.495E+00 -.982E+00 0.301E+01 0.336E-04 0.648E-04 -.293E-04
-.394E+02 -.302E+02 -.218E+02 0.415E+02 0.314E+02 0.240E+02 -.201E+01 -.116E+01 -.218E+01 -.101E-04 0.527E-04 -.320E-04
0.388E+02 -.801E+02 0.313E+02 -.404E+02 0.844E+02 -.332E+02 0.134E+01 -.440E+01 0.238E+01 0.483E-04 -.134E-03 0.101E-03
-----------------------------------------------------------------------------------------------
0.244E+02 -.274E+02 -.157E+02 0.000E+00 0.000E+00 0.711E-14 -.244E+02 0.274E+02 0.157E+02 0.269E-03 0.315E-03 -.765E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69852 2.23406 4.81516 -0.154451 0.022141 0.143197
5.26094 4.75861 4.10439 -0.018796 0.064337 0.066818
3.33339 3.64649 6.66995 -0.132467 -0.106874 -0.023719
3.49186 6.03651 5.57531 -0.249332 -0.006270 0.075502
3.32151 2.29598 5.70358 0.010514 0.126218 0.236487
5.90483 3.29234 4.41828 -0.071870 -0.086313 -0.004101
2.86920 5.19494 6.88436 -0.168677 -0.041220 0.245015
5.03255 6.40346 4.30824 0.087165 0.166286 -0.188719
3.30375 1.15401 6.65242 -0.043948 -0.103488 -0.109229
2.12372 2.32809 4.80231 0.147488 -0.005694 0.092258
6.54730 2.66581 3.23914 0.032631 0.169486 -0.179248
6.89529 3.38913 5.52792 -0.044553 0.058768 0.080239
1.37391 5.34622 6.89477 0.239243 -0.003006 -0.111195
3.44018 5.69026 8.18344 -0.010347 -0.071006 -0.331179
3.93331 7.60524 4.21693 -0.057822 -0.112923 0.111805
5.30552 6.82211 2.93373 0.596959 -0.036016 -0.648292
5.96932 6.92980 5.32707 0.094643 0.050084 -0.000180
3.29576 6.93212 5.05357 -0.256381 -0.084511 0.544540
-----------------------------------------------------------------------------------
total drift: -0.006100 -0.002789 0.010045
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.0034716895 eV
energy without entropy= -89.0150901757 energy(sigma->0) = -89.00734452
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.965 0.006 4.211
2 1.234 2.974 0.004 4.212
3 1.235 2.974 0.005 4.214
4 1.246 2.954 0.007 4.207
5 0.673 0.950 0.298 1.921
6 0.671 0.958 0.309 1.937
7 0.673 0.946 0.290 1.908
8 0.661 0.908 0.242 1.812
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.151
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.150 0.001 0.000 0.150
14 0.150 0.001 0.000 0.150
15 0.150 0.001 0.000 0.151
16 0.156 0.001 0.000 0.157
17 0.152 0.001 0.000 0.153
18 0.125 0.005 0.000 0.131
--------------------------------------------------
tot 9.12 15.64 1.16 25.92
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 162.985
User time (sec): 161.665
System time (sec): 1.320
Elapsed time (sec): 163.205
Maximum memory used (kb): 894584.
Average memory used (kb): N/A
Minor page faults: 162840
Major page faults: 0
Voluntary context switches: 4530