./iterations/neb0_image03_iter41_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 22:22:54
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 0.233 0.480- 5 1.63 6 1.64
2 0.531 0.474 0.387- 6 1.63 8 1.67
3 0.333 0.375 0.660- 7 1.63 5 1.64
4 0.314 0.622 0.584- 18 0.97 7 1.64
5 0.332 0.240 0.568- 9 1.48 10 1.48 1 1.63 3 1.64
6 0.592 0.331 0.435- 11 1.47 12 1.48 2 1.63 1 1.64
7 0.274 0.520 0.706- 13 1.50 14 1.50 3 1.63 4 1.64
8 0.527 0.641 0.389- 15 1.49 16 1.51 17 1.52 2 1.67
9 0.328 0.122 0.657- 5 1.48
10 0.215 0.241 0.477- 5 1.48
11 0.661 0.259 0.326- 6 1.47
12 0.686 0.344 0.548- 6 1.48
13 0.125 0.514 0.719- 7 1.50
14 0.340 0.558 0.835- 7 1.50
15 0.389 0.696 0.380- 8 1.49
16 0.599 0.695 0.268- 8 1.51
17 0.582 0.688 0.522- 8 1.52
18 0.314 0.719 0.591- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.468546310 0.232895580 0.480198670
0.531304850 0.474092240 0.386568280
0.333197090 0.375448380 0.659667010
0.313790830 0.622056780 0.583850880
0.331716480 0.239904550 0.567846340
0.591915360 0.330653100 0.434930620
0.274363000 0.519854100 0.705812240
0.526618430 0.641001040 0.389001010
0.327846240 0.121641200 0.656696060
0.214856030 0.240647770 0.476832800
0.660621400 0.259374770 0.326344930
0.685699760 0.344357000 0.548088030
0.125486170 0.514157750 0.719381700
0.339964630 0.558178210 0.834835160
0.389059590 0.696232290 0.379848290
0.598721870 0.695105950 0.268065970
0.582494840 0.687698790 0.522359970
0.313883220 0.719218470 0.590730030
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)
0.46854631 0.23289558 0.48019867
0.53130485 0.47409224 0.38656828
0.33319709 0.37544838 0.65966701
0.31379083 0.62205678 0.58385088
0.33171648 0.23990455 0.56784634
0.59191536 0.33065310 0.43493062
0.27436300 0.51985410 0.70581224
0.52661843 0.64100104 0.38900101
0.32784624 0.12164120 0.65669606
0.21485603 0.24064777 0.47683280
0.66062140 0.25937477 0.32634493
0.68569976 0.34435700 0.54808803
0.12548617 0.51415775 0.71938170
0.33996463 0.55817821 0.83483516
0.38905959 0.69623229 0.37984829
0.59872187 0.69510595 0.26806597
0.58249484 0.68769879 0.52235997
0.31388322 0.71921847 0.59073003
position of ions in cartesian coordinates (Angst):
4.68546310 2.32895580 4.80198670
5.31304850 4.74092240 3.86568280
3.33197090 3.75448380 6.59667010
3.13790830 6.22056780 5.83850880
3.31716480 2.39904550 5.67846340
5.91915360 3.30653100 4.34930620
2.74363000 5.19854100 7.05812240
5.26618430 6.41001040 3.89001010
3.27846240 1.21641200 6.56696060
2.14856030 2.40647770 4.76832800
6.60621400 2.59374770 3.26344930
6.85699760 3.44357000 5.48088030
1.25486170 5.14157750 7.19381700
3.39964630 5.58178210 8.34835160
3.89059590 6.96232290 3.79848290
5.98721870 6.95105950 2.68065970
5.82494840 6.87698790 5.22359970
3.13883220 7.19218470 5.90730030
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
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) : 0.3691994E+03 (-0.1432732E+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 = 1003.33348115
-Hartree energ DENC = -2795.15804175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13715558
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00496084
eigenvalues EBANDS = -271.83310089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.19935123 eV
energy without entropy = 369.20431207 energy(sigma->0) = 369.20100484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3649381E+03 (-0.3517804E+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 = 1003.33348115
-Hartree energ DENC = -2795.15804175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13715558
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145314
eigenvalues EBANDS = -636.77757484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.26129127 eV
energy without entropy = 4.25983812 energy(sigma->0) = 4.26080689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9952426E+02 (-0.9918675E+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 = 1003.33348115
-Hartree energ DENC = -2795.15804175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13715558
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02925339
eigenvalues EBANDS = -736.32963642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.26297007 eV
energy without entropy = -95.29222345 energy(sigma->0) = -95.27272120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4752988E+01 (-0.4742845E+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 = 1003.33348115
-Hartree energ DENC = -2795.15804175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13715558
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04354388
eigenvalues EBANDS = -741.09691499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01595815 eV
energy without entropy = -100.05950202 energy(sigma->0) = -100.03047277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9235089E-01 (-0.9231009E-01)
number of electron 49.9999956 magnetization
augmentation part 2.6779397 magnetization
Broyden mixing:
rms(total) = 0.22393E+01 rms(broyden)= 0.22382E+01
rms(prec ) = 0.27487E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33348115
-Hartree energ DENC = -2795.15804175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13715558
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04303220
eigenvalues EBANDS = -741.18875420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10830904 eV
energy without entropy = -100.15134124 energy(sigma->0) = -100.12265310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8628460E+01 (-0.3038606E+01)
number of electron 49.9999963 magnetization
augmentation part 2.1225478 magnetization
Broyden mixing:
rms(total) = 0.11742E+01 rms(broyden)= 0.11738E+01
rms(prec ) = 0.13109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1840
1.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33348115
-Hartree energ DENC = -2898.56318077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.82507757
PAW double counting = 3128.93889444 -3067.36914794
entropy T*S EENTRO = 0.03266439
eigenvalues EBANDS = -634.31278880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.47984877 eV
energy without entropy = -91.51251316 energy(sigma->0) = -91.49073690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8676931E+00 (-0.1820136E+00)
number of electron 49.9999964 magnetization
augmentation part 2.0335119 magnetization
Broyden mixing:
rms(total) = 0.48112E+00 rms(broyden)= 0.48105E+00
rms(prec ) = 0.59036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
1.1330 1.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33348115
-Hartree energ DENC = -2926.18202045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.96785811
PAW double counting = 4802.86660483 -4741.43243352
entropy T*S EENTRO = 0.03140991
eigenvalues EBANDS = -607.83220688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61215567 eV
energy without entropy = -90.64356558 energy(sigma->0) = -90.62262564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4007535E+00 (-0.5569717E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0544539 magnetization
Broyden mixing:
rms(total) = 0.16672E+00 rms(broyden)= 0.16671E+00
rms(prec ) = 0.23158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
2.2022 1.1053 1.1053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33348115
-Hartree energ DENC = -2941.93071342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21907413
PAW double counting = 5534.78344504 -5473.36016863
entropy T*S EENTRO = 0.03102008
eigenvalues EBANDS = -592.92269171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21140217 eV
energy without entropy = -90.24242224 energy(sigma->0) = -90.22174219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9418005E-01 (-0.1397280E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0588220 magnetization
Broyden mixing:
rms(total) = 0.43688E-01 rms(broyden)= 0.43663E-01
rms(prec ) = 0.90716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
2.3535 1.1171 1.1171 1.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33348115
-Hartree energ DENC = -2958.23606647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23566527
PAW double counting = 5844.94440906 -5783.57283775
entropy T*S EENTRO = 0.03198901
eigenvalues EBANDS = -577.48901358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11722212 eV
energy without entropy = -90.14921112 energy(sigma->0) = -90.12788512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7762108E-02 (-0.4621594E-02)
number of electron 49.9999964 magnetization
augmentation part 2.0478629 magnetization
Broyden mixing:
rms(total) = 0.33361E-01 rms(broyden)= 0.33341E-01
rms(prec ) = 0.58823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
2.2475 2.2475 0.9112 1.1290 1.1290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33348115
-Hartree energ DENC = -2967.16726459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59647773
PAW double counting = 5877.82010230 -5816.46253052
entropy T*S EENTRO = 0.03348486
eigenvalues EBANDS = -568.89836213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10946001 eV
energy without entropy = -90.14294487 energy(sigma->0) = -90.12062163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3586351E-02 (-0.7844340E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0511547 magnetization
Broyden mixing:
rms(total) = 0.11752E-01 rms(broyden)= 0.11745E-01
rms(prec ) = 0.33630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5386
2.6088 2.3003 1.0030 1.0030 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33348115
-Hartree energ DENC = -2968.62793515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55302987
PAW double counting = 5823.77363747 -5762.37899807
entropy T*S EENTRO = 0.03475697
eigenvalues EBANDS = -567.43616980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11304636 eV
energy without entropy = -90.14780333 energy(sigma->0) = -90.12463202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2392804E-02 (-0.4453473E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0534382 magnetization
Broyden mixing:
rms(total) = 0.12108E-01 rms(broyden)= 0.12102E-01
rms(prec ) = 0.24477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
2.7996 2.6234 1.1761 1.1761 0.9834 1.0279 1.0279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33348115
-Hartree energ DENC = -2971.20879262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62331258
PAW double counting = 5821.67108636 -5760.26490907
entropy T*S EENTRO = 0.03564267
eigenvalues EBANDS = -564.94041142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11543916 eV
energy without entropy = -90.15108183 energy(sigma->0) = -90.12732005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3461921E-02 (-0.1123254E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0522364 magnetization
Broyden mixing:
rms(total) = 0.73046E-02 rms(broyden)= 0.72949E-02
rms(prec ) = 0.14942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7084
3.8284 2.3631 2.3631 0.9393 1.1014 1.1014 0.9851 0.9851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33348115
-Hartree energ DENC = -2972.70134335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63552157
PAW double counting = 5811.76576298 -5750.35476186
entropy T*S EENTRO = 0.03669837
eigenvalues EBANDS = -563.46941114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11890109 eV
energy without entropy = -90.15559946 energy(sigma->0) = -90.13113388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3582050E-02 (-0.9999695E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0509861 magnetization
Broyden mixing:
rms(total) = 0.52138E-02 rms(broyden)= 0.52066E-02
rms(prec ) = 0.90052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7340
4.4582 2.5456 2.3492 1.1740 1.1740 1.0683 0.9084 0.9642 0.9642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33348115
-Hartree energ DENC = -2974.17740242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67403698
PAW double counting = 5824.09782947 -5762.68716731
entropy T*S EENTRO = 0.03768367
eigenvalues EBANDS = -562.03609586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12248314 eV
energy without entropy = -90.16016680 energy(sigma->0) = -90.13504436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2505840E-02 (-0.3143367E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0511386 magnetization
Broyden mixing:
rms(total) = 0.28197E-02 rms(broyden)= 0.28165E-02
rms(prec ) = 0.52709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8224
5.4486 2.7493 2.0901 1.7897 1.0091 1.0091 1.1366 1.1366 0.9942 0.8606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33348115
-Hartree energ DENC = -2974.33529838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66431913
PAW double counting = 5818.20300038 -5756.79268507
entropy T*S EENTRO = 0.03802648
eigenvalues EBANDS = -561.87098385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12498898 eV
energy without entropy = -90.16301545 energy(sigma->0) = -90.13766447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1484208E-02 (-0.3064808E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0520244 magnetization
Broyden mixing:
rms(total) = 0.27991E-02 rms(broyden)= 0.27971E-02
rms(prec ) = 0.42546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8429
6.0363 2.8539 2.4054 1.6850 0.9144 1.0733 1.0733 1.0480 1.0480 1.0672
1.0672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33348115
-Hartree energ DENC = -2974.29368117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65285152
PAW double counting = 5815.69894566 -5754.28692260
entropy T*S EENTRO = 0.03823364
eigenvalues EBANDS = -561.90453257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12647318 eV
energy without entropy = -90.16470682 energy(sigma->0) = -90.13921773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.5946115E-03 (-0.1105749E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0513978 magnetization
Broyden mixing:
rms(total) = 0.17369E-02 rms(broyden)= 0.17358E-02
rms(prec ) = 0.24998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9096
6.3945 3.2109 2.2904 2.2904 1.7086 1.0264 1.0264 1.1259 1.1259 1.0515
0.9371 0.7273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33348115
-Hartree energ DENC = -2974.43876524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65943112
PAW double counting = 5819.75164842 -5758.34142611
entropy T*S EENTRO = 0.03831621
eigenvalues EBANDS = -561.76490454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12706780 eV
energy without entropy = -90.16538400 energy(sigma->0) = -90.13983986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.5246262E-03 (-0.1289967E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0515397 magnetization
Broyden mixing:
rms(total) = 0.17275E-02 rms(broyden)= 0.17262E-02
rms(prec ) = 0.23202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9498
7.1789 3.8680 2.6324 2.2210 1.4999 1.0253 1.0253 1.0875 1.0875 0.9704
0.9704 0.8907 0.8907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33348115
-Hartree energ DENC = -2974.35032175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65433016
PAW double counting = 5819.74403995 -5758.33310524
entropy T*S EENTRO = 0.03833704
eigenvalues EBANDS = -561.84950492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12759242 eV
energy without entropy = -90.16592946 energy(sigma->0) = -90.14037143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 549
total energy-change (2. order) :-0.8772155E-04 (-0.2068404E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0516042 magnetization
Broyden mixing:
rms(total) = 0.71098E-03 rms(broyden)= 0.71067E-03
rms(prec ) = 0.10317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9070
7.2612 3.9680 2.5830 2.3196 1.6211 1.1024 1.1024 0.9884 0.9884 1.0920
1.0920 0.9343 0.9343 0.7100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33348115
-Hartree energ DENC = -2974.35105392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65407890
PAW double counting = 5819.80433475 -5758.39352716
entropy T*S EENTRO = 0.03834603
eigenvalues EBANDS = -561.84849108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12768014 eV
energy without entropy = -90.16602617 energy(sigma->0) = -90.14046215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.7938592E-04 (-0.4116995E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0516677 magnetization
Broyden mixing:
rms(total) = 0.79621E-03 rms(broyden)= 0.79512E-03
rms(prec ) = 0.10637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9070
7.5041 4.3485 2.6516 2.3250 1.8780 1.0049 1.0049 1.1444 1.1444 0.9758
0.9758 1.0076 0.9086 0.8654 0.8654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33348115
-Hartree energ DENC = -2974.34207343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65364111
PAW double counting = 5819.58811150 -5758.17727568
entropy T*S EENTRO = 0.03834934
eigenvalues EBANDS = -561.85714471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12775953 eV
energy without entropy = -90.16610886 energy(sigma->0) = -90.14054264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.3841909E-04 (-0.5370417E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0515739 magnetization
Broyden mixing:
rms(total) = 0.33968E-03 rms(broyden)= 0.33959E-03
rms(prec ) = 0.48813E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9568
7.8071 4.5714 2.8306 2.5686 1.9404 1.7859 1.0121 1.0121 0.9961 0.9961
1.1020 1.1020 0.9278 0.9278 0.8647 0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33348115
-Hartree energ DENC = -2974.34883851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65439387
PAW double counting = 5820.00801433 -5758.59740188
entropy T*S EENTRO = 0.03834690
eigenvalues EBANDS = -561.85094500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12779795 eV
energy without entropy = -90.16614485 energy(sigma->0) = -90.14058025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.3355294E-04 (-0.7956957E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0515859 magnetization
Broyden mixing:
rms(total) = 0.12398E-03 rms(broyden)= 0.12357E-03
rms(prec ) = 0.20488E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9313
7.9118 4.7966 2.9468 2.5258 2.1711 1.6630 1.0074 1.0074 0.9995 0.9995
1.1319 1.1319 0.9802 0.9802 0.9104 0.8339 0.8339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33348115
-Hartree energ DENC = -2974.34244072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65408594
PAW double counting = 5819.60692034 -5758.19621135
entropy T*S EENTRO = 0.03834603
eigenvalues EBANDS = -561.85716408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12783150 eV
energy without entropy = -90.16617753 energy(sigma->0) = -90.14061351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.7908407E-05 (-0.1952399E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0515859 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1003.33348115
-Hartree energ DENC = -2974.34300475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65415905
PAW double counting = 5819.64155566 -5758.23083172
entropy T*S EENTRO = 0.03834570
eigenvalues EBANDS = -561.85669570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12783941 eV
energy without entropy = -90.16618511 energy(sigma->0) = -90.14062131
--------------------------------------------------------------------------------------------------------
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 -79.6742 2 -79.5374 3 -79.7686 4 -79.7123 5 -93.1236
6 -92.9854 7 -93.0092 8 -92.5454 9 -39.7872 10 -39.7598
11 -39.6529 12 -39.6683 13 -39.5018 14 -39.5596 15 -39.1713
16 -39.3369 17 -39.4211 18 -44.0606
E-fermi : -5.7337 XC(G=0): -2.6264 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3643 2.00000
2 -24.0456 2.00000
3 -23.6336 2.00000
4 -23.3080 2.00000
5 -14.1399 2.00000
6 -13.4188 2.00000
7 -12.5926 2.00000
8 -11.5239 2.00000
9 -10.4217 2.00000
10 -10.0292 2.00000
11 -9.4994 2.00000
12 -9.3751 2.00000
13 -8.8494 2.00000
14 -8.7046 2.00000
15 -8.4544 2.00000
16 -8.1307 2.00000
17 -7.8532 2.00000
18 -7.3618 2.00000
19 -7.1552 2.00000
20 -7.0527 2.00000
21 -6.8229 2.00000
22 -6.2854 2.00068
23 -6.0491 2.04823
24 -5.9790 2.07091
25 -5.8609 1.87117
26 -0.0193 0.00000
27 0.1774 0.00000
28 0.4634 0.00000
29 0.6386 0.00000
30 0.8958 0.00000
31 1.2243 0.00000
32 1.3695 0.00000
33 1.4463 0.00000
34 1.5894 0.00000
35 1.7921 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3648 2.00000
2 -24.0461 2.00000
3 -23.6341 2.00000
4 -23.3085 2.00000
5 -14.1402 2.00000
6 -13.4191 2.00000
7 -12.5930 2.00000
8 -11.5244 2.00000
9 -10.4204 2.00000
10 -10.0303 2.00000
11 -9.5010 2.00000
12 -9.3760 2.00000
13 -8.8490 2.00000
14 -8.7043 2.00000
15 -8.4547 2.00000
16 -8.1313 2.00000
17 -7.8540 2.00000
18 -7.3626 2.00000
19 -7.1564 2.00000
20 -7.0552 2.00000
21 -6.8240 2.00000
22 -6.2863 2.00066
23 -6.0435 2.05082
24 -5.9799 2.07090
25 -5.8672 1.89619
26 0.0715 0.00000
27 0.2657 0.00000
28 0.4509 0.00000
29 0.6574 0.00000
30 0.7769 0.00000
31 1.0325 0.00000
32 1.3430 0.00000
33 1.3640 0.00000
34 1.6789 0.00000
35 1.9023 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3647 2.00000
2 -24.0460 2.00000
3 -23.6341 2.00000
4 -23.3085 2.00000
5 -14.1392 2.00000
6 -13.4192 2.00000
7 -12.5954 2.00000
8 -11.5243 2.00000
9 -10.4167 2.00000
10 -10.0297 2.00000
11 -9.4993 2.00000
12 -9.3828 2.00000
13 -8.8483 2.00000
14 -8.7064 2.00000
15 -8.4558 2.00000
16 -8.1321 2.00000
17 -7.8546 2.00000
18 -7.3606 2.00000
19 -7.1513 2.00000
20 -7.0523 2.00000
21 -6.8220 2.00000
22 -6.2885 2.00062
23 -6.0512 2.04726
24 -5.9777 2.07091
25 -5.8577 1.85760
26 -0.0436 0.00000
27 0.2332 0.00000
28 0.4038 0.00000
29 0.6557 0.00000
30 0.9789 0.00000
31 1.0635 0.00000
32 1.1523 0.00000
33 1.5474 0.00000
34 1.6313 0.00000
35 1.6523 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3649 2.00000
2 -24.0460 2.00000
3 -23.6342 2.00000
4 -23.3084 2.00000
5 -14.1403 2.00000
6 -13.4189 2.00000
7 -12.5930 2.00000
8 -11.5244 2.00000
9 -10.4214 2.00000
10 -10.0299 2.00000
11 -9.5003 2.00000
12 -9.3750 2.00000
13 -8.8498 2.00000
14 -8.7053 2.00000
15 -8.4545 2.00000
16 -8.1309 2.00000
17 -7.8554 2.00000
18 -7.3625 2.00000
19 -7.1561 2.00000
20 -7.0538 2.00000
21 -6.8221 2.00000
22 -6.2861 2.00066
23 -6.0502 2.04775
24 -5.9789 2.07092
25 -5.8630 1.87964
26 0.0550 0.00000
27 0.2507 0.00000
28 0.4473 0.00000
29 0.6391 0.00000
30 0.7785 0.00000
31 1.1830 0.00000
32 1.3220 0.00000
33 1.4388 0.00000
34 1.5507 0.00000
35 1.7425 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3648 2.00000
2 -24.0461 2.00000
3 -23.6340 2.00000
4 -23.3085 2.00000
5 -14.1392 2.00000
6 -13.4192 2.00000
7 -12.5953 2.00000
8 -11.5243 2.00000
9 -10.4152 2.00000
10 -10.0302 2.00000
11 -9.5006 2.00000
12 -9.3831 2.00000
13 -8.8474 2.00000
14 -8.7057 2.00000
15 -8.4555 2.00000
16 -8.1323 2.00000
17 -7.8548 2.00000
18 -7.3604 2.00000
19 -7.1515 2.00000
20 -7.0540 2.00000
21 -6.8227 2.00000
22 -6.2888 2.00062
23 -6.0451 2.05010
24 -5.9779 2.07091
25 -5.8633 1.88109
26 0.0087 0.00000
27 0.3236 0.00000
28 0.4921 0.00000
29 0.5739 0.00000
30 0.8337 0.00000
31 1.1217 0.00000
32 1.2477 0.00000
33 1.3282 0.00000
34 1.5040 0.00000
35 1.6701 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3648 2.00000
2 -24.0460 2.00000
3 -23.6342 2.00000
4 -23.3085 2.00000
5 -14.1392 2.00000
6 -13.4191 2.00000
7 -12.5955 2.00000
8 -11.5244 2.00000
9 -10.4162 2.00000
10 -10.0301 2.00000
11 -9.4999 2.00000
12 -9.3822 2.00000
13 -8.8480 2.00000
14 -8.7067 2.00000
15 -8.4552 2.00000
16 -8.1318 2.00000
17 -7.8559 2.00000
18 -7.3605 2.00000
19 -7.1513 2.00000
20 -7.0524 2.00000
21 -6.8206 2.00000
22 -6.2887 2.00062
23 -6.0518 2.04702
24 -5.9770 2.07090
25 -5.8591 1.86347
26 0.0130 0.00000
27 0.2667 0.00000
28 0.4136 0.00000
29 0.6926 0.00000
30 0.8840 0.00000
31 1.0464 0.00000
32 1.2560 0.00000
33 1.4545 0.00000
34 1.4658 0.00000
35 1.6933 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3647 2.00000
2 -24.0460 2.00000
3 -23.6341 2.00000
4 -23.3085 2.00000
5 -14.1402 2.00000
6 -13.4190 2.00000
7 -12.5930 2.00000
8 -11.5245 2.00000
9 -10.4199 2.00000
10 -10.0305 2.00000
11 -9.5014 2.00000
12 -9.3754 2.00000
13 -8.8488 2.00000
14 -8.7045 2.00000
15 -8.4543 2.00000
16 -8.1310 2.00000
17 -7.8556 2.00000
18 -7.3624 2.00000
19 -7.1563 2.00000
20 -7.0553 2.00000
21 -6.8228 2.00000
22 -6.2862 2.00066
23 -6.0438 2.05070
24 -5.9790 2.07091
25 -5.8688 1.90202
26 0.1051 0.00000
27 0.3003 0.00000
28 0.5446 0.00000
29 0.6344 0.00000
30 0.8740 0.00000
31 0.9886 0.00000
32 1.2153 0.00000
33 1.3467 0.00000
34 1.5726 0.00000
35 1.7043 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3643 2.00000
2 -24.0456 2.00000
3 -23.6336 2.00000
4 -23.3081 2.00000
5 -14.1391 2.00000
6 -13.4189 2.00000
7 -12.5951 2.00000
8 -11.5240 2.00000
9 -10.4145 2.00000
10 -10.0301 2.00000
11 -9.5008 2.00000
12 -9.3825 2.00000
13 -8.8468 2.00000
14 -8.7056 2.00000
15 -8.4546 2.00000
16 -8.1316 2.00000
17 -7.8558 2.00000
18 -7.3597 2.00000
19 -7.1509 2.00000
20 -7.0534 2.00000
21 -6.8209 2.00000
22 -6.2883 2.00063
23 -6.0449 2.05017
24 -5.9769 2.07089
25 -5.8642 1.88437
26 0.0525 0.00000
27 0.3313 0.00000
28 0.4877 0.00000
29 0.5975 0.00000
30 0.9485 0.00000
31 1.1428 0.00000
32 1.2280 0.00000
33 1.3539 0.00000
34 1.4635 0.00000
35 1.6830 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
13.675 -16.755 -0.049 -0.022 0.009 0.062 0.027 -0.011
-16.755 20.559 0.062 0.028 -0.011 -0.079 -0.035 0.014
-0.049 0.062 -10.249 0.013 -0.038 12.660 -0.018 0.051
-0.022 0.028 0.013 -10.249 0.061 -0.018 12.660 -0.082
0.009 -0.011 -0.038 0.061 -10.336 0.051 -0.082 12.776
0.062 -0.079 12.660 -0.018 0.051 -15.557 0.024 -0.069
0.027 -0.035 -0.018 12.660 -0.082 0.024 -15.557 0.110
-0.011 0.014 0.051 -0.082 12.776 -0.069 0.110 -15.713
total augmentation occupancy for first ion, spin component: 1
3.027 0.581 0.174 0.076 -0.031 0.070 0.031 -0.012
0.581 0.144 0.159 0.070 -0.028 0.032 0.014 -0.006
0.174 0.159 2.293 -0.025 0.076 0.292 -0.018 0.052
0.076 0.070 -0.025 2.296 -0.131 -0.018 0.291 -0.085
-0.031 -0.028 0.076 -0.131 2.463 0.052 -0.085 0.408
0.070 0.032 0.292 -0.018 0.052 0.042 -0.005 0.015
0.031 0.014 -0.018 0.291 -0.085 -0.005 0.043 -0.024
-0.012 -0.006 0.052 -0.085 0.408 0.015 -0.024 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 -66.28072 1200.51521 -130.90311 -77.08772 -59.81570 -658.40468
Hartree 720.32657 1562.57385 691.44437 -56.77729 -39.68392 -471.20313
E(xc) -204.69107 -203.46276 -204.65388 0.01076 -0.02700 -0.40357
Local -1248.81723 -3297.70988 -1156.86050 132.61897 99.81826 1116.78977
n-local 16.90109 16.25974 16.17367 -1.15569 -0.56286 -0.08756
augment 8.13323 5.57494 8.23102 0.15340 0.02070 0.46293
Kinetic 765.57761 705.63582 767.59308 3.06497 -0.10103 11.24129
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.3174661 -3.0800208 -1.4422855 0.8274003 -0.3515600 -1.6049593
in kB -2.1108143 -4.9347396 -2.3107971 1.3256420 -0.5632615 -2.5714295
external PRESSURE = -3.1187836 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
-----------------------------------------------------------------------------------------------
-.423E+02 0.200E+03 0.635E+02 0.460E+02 -.220E+03 -.724E+02 -.356E+01 0.198E+02 0.881E+01 0.207E-03 0.273E-03 0.482E-03
-.514E+02 -.447E+02 0.141E+03 0.397E+02 0.423E+02 -.152E+03 0.117E+02 0.297E+01 0.100E+02 0.436E-03 -.537E-03 -.165E-03
0.336E+02 0.606E+02 -.151E+03 -.210E+02 -.631E+02 0.160E+03 -.127E+02 0.214E+01 -.862E+01 0.144E-03 -.580E-03 0.603E-03
0.671E+02 -.137E+03 0.284E+02 -.596E+02 0.117E+03 -.564E+02 -.757E+01 0.201E+02 0.280E+02 -.124E-04 -.273E-03 0.617E-03
0.120E+03 0.142E+03 -.142E+02 -.122E+03 -.144E+03 0.137E+02 0.191E+01 0.225E+01 0.700E+00 -.549E-03 0.110E-03 0.730E-03
-.172E+03 0.592E+02 0.343E+02 0.176E+03 -.606E+02 -.340E+02 -.373E+01 0.146E+01 -.372E+00 0.646E-03 0.472E-03 -.209E-03
0.101E+03 -.522E+02 -.158E+03 -.102E+03 0.539E+02 0.160E+03 0.144E+01 -.154E+01 -.169E+01 0.347E-04 -.760E-03 0.172E-03
-.473E+02 -.141E+03 0.568E+02 0.462E+02 0.146E+03 -.570E+02 0.109E+01 -.513E+01 0.325E+00 0.260E-03 -.589E-03 0.453E-04
0.108E+02 0.422E+02 -.287E+02 -.108E+02 -.449E+02 0.307E+02 0.763E-01 0.256E+01 -.193E+01 -.428E-04 0.182E-04 0.777E-04
0.458E+02 0.160E+02 0.268E+02 -.485E+02 -.159E+02 -.289E+02 0.252E+01 -.127E-01 0.198E+01 -.102E-03 -.171E-04 0.667E-04
-.339E+02 0.254E+02 0.360E+02 0.355E+02 -.270E+02 -.388E+02 -.154E+01 0.163E+01 0.240E+01 0.851E-04 0.176E-04 -.238E-04
-.456E+02 0.377E+01 -.290E+02 0.478E+02 -.331E+01 0.318E+02 -.205E+01 -.254E+00 -.246E+01 0.118E-03 -.536E-04 0.614E-04
0.497E+02 -.408E+01 -.179E+02 -.527E+02 0.391E+01 0.182E+02 0.310E+01 0.976E-01 -.262E+00 -.785E-04 -.170E-03 0.304E-04
-.884E+01 -.159E+02 -.481E+02 0.101E+02 0.166E+02 0.507E+02 -.137E+01 -.782E+00 -.269E+01 0.490E-04 -.130E-03 0.239E-04
0.253E+02 -.311E+02 0.257E+02 -.281E+02 0.321E+02 -.261E+02 0.295E+01 -.114E+01 0.139E+00 0.440E-04 0.206E-04 0.195E-04
-.217E+02 -.241E+02 0.341E+02 0.232E+02 0.250E+02 -.362E+02 -.136E+01 -.111E+01 0.244E+01 -.111E-05 -.413E-04 -.708E-05
-.294E+02 -.285E+02 -.244E+02 0.305E+02 0.294E+02 0.265E+02 -.101E+01 -.876E+00 -.260E+01 0.290E-04 -.636E-05 0.560E-04
0.969E+01 -.104E+03 -.928E+01 -.967E+01 0.112E+03 0.971E+01 -.878E-01 -.819E+01 -.325E+00 0.352E-04 0.179E-03 0.774E-04
-----------------------------------------------------------------------------------------------
0.101E+02 -.340E+02 -.339E+02 0.480E-13 -.114E-12 0.373E-13 -.101E+02 0.340E+02 0.339E+02 0.130E-02 -.207E-02 0.266E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68546 2.32896 4.80199 0.075315 -0.266116 -0.088839
5.31305 4.74092 3.86568 0.079563 0.493746 -0.154607
3.33197 3.75448 6.59667 -0.016234 -0.324636 0.115441
3.13791 6.22057 5.83851 -0.035286 0.435956 0.005479
3.31716 2.39905 5.67846 -0.172959 0.085798 0.140840
5.91915 3.30653 4.34931 -0.087093 0.079656 -0.070497
2.74363 5.19854 7.05812 -0.283177 0.188259 0.441091
5.26618 6.41001 3.89001 -0.056555 0.048756 0.116143
3.27846 1.21641 6.56696 0.003197 -0.124043 0.118795
2.14856 2.40648 4.76833 -0.140782 0.023874 -0.097442
6.60621 2.59375 3.26345 0.106869 -0.012589 -0.381053
6.85700 3.44357 5.48088 0.126978 0.204389 0.273650
1.25486 5.14158 7.19382 0.082584 -0.068884 0.061673
3.39965 5.58178 8.34835 -0.073420 -0.037777 -0.097775
3.89060 6.96232 3.79848 0.116120 -0.136546 -0.325644
5.98722 6.95106 2.68066 0.207647 -0.204966 0.339282
5.82495 6.87699 5.22360 0.133815 -0.045004 -0.505822
3.13883 7.19218 5.90730 -0.066583 -0.339872 0.109287
-----------------------------------------------------------------------------------
total drift: -0.002032 0.004772 -0.011089
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1278394093 eV
energy without entropy= -90.1661851126 energy(sigma->0) = -90.14062131
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.224
2 1.231 2.973 0.004 4.208
3 1.233 2.989 0.005 4.226
4 1.244 2.960 0.010 4.214
5 0.673 0.972 0.318 1.963
6 0.673 0.973 0.318 1.964
7 0.673 0.970 0.313 1.955
8 0.683 0.955 0.193 1.831
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.154 0.001 0.000 0.155
12 0.154 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.153 0.001 0.000 0.154
16 0.149 0.001 0.000 0.150
17 0.148 0.001 0.000 0.148
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.78 1.17 26.12
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.888
User time (sec): 160.996
System time (sec): 0.892
Elapsed time (sec): 162.128
Maximum memory used (kb): 893532.
Average memory used (kb): N/A
Minor page faults: 175554
Major page faults: 0
Voluntary context switches: 5698