iterations/neb0_image07_iter9_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:52:30
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 0.224 0.488- 6 1.63 5 1.63
2 0.563 0.457 0.387- 6 1.66 8 1.68
3 0.330 0.360 0.673- 7 1.64 5 1.67
4 0.349 0.609 0.555- 7 1.72 8 1.95
5 0.333 0.223 0.577- 9 1.47 10 1.48 1 1.63 3 1.67
6 0.604 0.305 0.441- 11 1.48 12 1.49 1 1.63 2 1.66
7 0.286 0.517 0.687- 14 1.52 13 1.53 3 1.64 4 1.72
8 0.504 0.606 0.437- 17 1.47 16 1.61 2 1.68 4 1.95
9 0.335 0.111 0.671- 5 1.47
10 0.217 0.224 0.486- 5 1.48
11 0.664 0.233 0.327- 6 1.48
12 0.698 0.319 0.555- 6 1.49
13 0.134 0.518 0.690- 7 1.53
14 0.345 0.560 0.820- 7 1.52
15 0.336 0.829 0.411-
16 0.526 0.687 0.299- 8 1.61
17 0.597 0.674 0.528- 8 1.47
18 0.320 0.815 0.496-
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)
0.470159250 0.224135080 0.488215580
0.562544010 0.456524950 0.387481200
0.329596700 0.360204740 0.673469110
0.349294630 0.609023500 0.555010720
0.333176540 0.223436290 0.576976660
0.603770050 0.304810230 0.441491230
0.286216580 0.517456570 0.686666440
0.504155490 0.606058680 0.437096950
0.335425770 0.111209800 0.671316080
0.216629410 0.223668210 0.486442310
0.663750500 0.233039250 0.326715830
0.698464640 0.319497260 0.555247720
0.133590130 0.518276580 0.689960770
0.344623990 0.559758940 0.820235640
0.335792500 0.828836050 0.411195200
0.526050260 0.686771260 0.299157440
0.596544650 0.674402190 0.528404440
0.320301040 0.815408380 0.495974680
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)
0.47015925 0.22413508 0.48821558
0.56254401 0.45652495 0.38748120
0.32959670 0.36020474 0.67346911
0.34929463 0.60902350 0.55501072
0.33317654 0.22343629 0.57697666
0.60377005 0.30481023 0.44149123
0.28621658 0.51745657 0.68666644
0.50415549 0.60605868 0.43709695
0.33542577 0.11120980 0.67131608
0.21662941 0.22366821 0.48644231
0.66375050 0.23303925 0.32671583
0.69846464 0.31949726 0.55524772
0.13359013 0.51827658 0.68996077
0.34462399 0.55975894 0.82023564
0.33579250 0.82883605 0.41119520
0.52605026 0.68677126 0.29915744
0.59654465 0.67440219 0.52840444
0.32030104 0.81540838 0.49597468
position of ions in cartesian coordinates (Angst):
4.70159250 2.24135080 4.88215580
5.62544010 4.56524950 3.87481200
3.29596700 3.60204740 6.73469110
3.49294630 6.09023500 5.55010720
3.33176540 2.23436290 5.76976660
6.03770050 3.04810230 4.41491230
2.86216580 5.17456570 6.86666440
5.04155490 6.06058680 4.37096950
3.35425770 1.11209800 6.71316080
2.16629410 2.23668210 4.86442310
6.63750500 2.33039250 3.26715830
6.98464640 3.19497260 5.55247720
1.33590130 5.18276580 6.89960770
3.44623990 5.59758940 8.20235640
3.35792500 8.28836050 4.11195200
5.26050260 6.86771260 2.99157440
5.96544650 6.74402190 5.28404440
3.20301040 8.15408380 4.95974680
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3631248E+03 (-0.1420346E+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 = 967.84450680
-Hartree energ DENC = -2777.04269554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.21699972
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00262215
eigenvalues EBANDS = -259.61621499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.12479183 eV
energy without entropy = 363.12741398 energy(sigma->0) = 363.12566588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3606242E+03 (-0.3485543E+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 = 967.84450680
-Hartree energ DENC = -2777.04269554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.21699972
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00335789
eigenvalues EBANDS = -620.24642288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.50056398 eV
energy without entropy = 2.49720609 energy(sigma->0) = 2.49944469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9706581E+02 (-0.9663626E+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 = 967.84450680
-Hartree energ DENC = -2777.04269554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.21699972
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01302674
eigenvalues EBANDS = -717.32190245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.56524673 eV
energy without entropy = -94.57827348 energy(sigma->0) = -94.56958898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4450394E+01 (-0.4432977E+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 = 967.84450680
-Hartree energ DENC = -2777.04269554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.21699972
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01219353
eigenvalues EBANDS = -721.77146296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.01564046 eV
energy without entropy = -99.02783399 energy(sigma->0) = -99.01970497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9400812E-01 (-0.9396397E-01)
number of electron 50.0000034 magnetization
augmentation part 2.6613619 magnetization
Broyden mixing:
rms(total) = 0.21608E+01 rms(broyden)= 0.21599E+01
rms(prec ) = 0.26807E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.84450680
-Hartree energ DENC = -2777.04269554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.21699972
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01215708
eigenvalues EBANDS = -721.86543464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.10964859 eV
energy without entropy = -99.12180567 energy(sigma->0) = -99.11370095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8430629E+01 (-0.3144371E+01)
number of electron 50.0000026 magnetization
augmentation part 2.0568101 magnetization
Broyden mixing:
rms(total) = 0.11268E+01 rms(broyden)= 0.11264E+01
rms(prec ) = 0.12573E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1145
1.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.84450680
-Hartree energ DENC = -2876.99949640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.85151164
PAW double counting = 2989.79655856 -2928.06430220
entropy T*S EENTRO = 0.01195929
eigenvalues EBANDS = -618.75490840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67901950 eV
energy without entropy = -90.69097879 energy(sigma->0) = -90.68300593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.7514755E+00 (-0.1621137E+00)
number of electron 50.0000026 magnetization
augmentation part 1.9865240 magnetization
Broyden mixing:
rms(total) = 0.48447E+00 rms(broyden)= 0.48441E+00
rms(prec ) = 0.59159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2421
1.0887 1.3956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.84450680
-Hartree energ DENC = -2897.19492682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.55880868
PAW double counting = 4372.49980320 -4310.78197415
entropy T*S EENTRO = 0.01184590
eigenvalues EBANDS = -599.50075881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92754400 eV
energy without entropy = -89.93938990 energy(sigma->0) = -89.93149263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3719136E+00 (-0.6509993E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0105873 magnetization
Broyden mixing:
rms(total) = 0.16973E+00 rms(broyden)= 0.16971E+00
rms(prec ) = 0.23204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4345
2.1336 1.0849 1.0849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.84450680
-Hartree energ DENC = -2912.36752208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.80543116
PAW double counting = 5038.98539542 -4977.24349503
entropy T*S EENTRO = 0.01169631
eigenvalues EBANDS = -585.22679419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.55563041 eV
energy without entropy = -89.56732672 energy(sigma->0) = -89.55952918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8742902E-01 (-0.1490138E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0031388 magnetization
Broyden mixing:
rms(total) = 0.50589E-01 rms(broyden)= 0.50564E-01
rms(prec ) = 0.91343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3991
2.2880 1.0064 1.0064 1.2955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.84450680
-Hartree energ DENC = -2928.46015239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80544620
PAW double counting = 5283.39068879 -5221.70602086
entropy T*S EENTRO = 0.01165929
eigenvalues EBANDS = -569.98948042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46820139 eV
energy without entropy = -89.47986068 energy(sigma->0) = -89.47208782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9428664E-02 (-0.1940586E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0008063 magnetization
Broyden mixing:
rms(total) = 0.28890E-01 rms(broyden)= 0.28884E-01
rms(prec ) = 0.60797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
2.1563 2.1563 1.0680 1.0680 0.9428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.84450680
-Hartree energ DENC = -2934.02636403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03519102
PAW double counting = 5295.64628530 -5233.96260452
entropy T*S EENTRO = 0.01169393
eigenvalues EBANDS = -564.64263244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45877273 eV
energy without entropy = -89.47046666 energy(sigma->0) = -89.46267071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.9084006E-03 (-0.1382678E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0034672 magnetization
Broyden mixing:
rms(total) = 0.17277E-01 rms(broyden)= 0.17268E-01
rms(prec ) = 0.38533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4378
2.4418 2.1673 1.0089 1.0089 1.0001 1.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.84450680
-Hartree energ DENC = -2938.12862836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.12428804
PAW double counting = 5258.89403858 -5197.19298420
entropy T*S EENTRO = 0.01173965
eigenvalues EBANDS = -560.64779283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45968113 eV
energy without entropy = -89.47142077 energy(sigma->0) = -89.46359434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2039445E-02 (-0.3218484E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0007163 magnetization
Broyden mixing:
rms(total) = 0.10644E-01 rms(broyden)= 0.10641E-01
rms(prec ) = 0.26425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
2.5996 2.5996 0.9529 1.1547 1.1547 1.0349 1.0349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.84450680
-Hartree energ DENC = -2940.42327886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18856904
PAW double counting = 5256.24538690 -5194.53962183
entropy T*S EENTRO = 0.01171622
eigenvalues EBANDS = -558.42415003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46172057 eV
energy without entropy = -89.47343679 energy(sigma->0) = -89.46562598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.4286322E-02 (-0.3224925E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0040747 magnetization
Broyden mixing:
rms(total) = 0.10268E-01 rms(broyden)= 0.10264E-01
rms(prec ) = 0.17680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6201
3.3906 2.5767 1.9998 0.9169 1.0649 1.0649 0.9735 0.9735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.84450680
-Hartree energ DENC = -2942.25835463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.19350807
PAW double counting = 5235.61761931 -5173.89385810
entropy T*S EENTRO = 0.01170838
eigenvalues EBANDS = -556.61628793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46600689 eV
energy without entropy = -89.47771528 energy(sigma->0) = -89.46990969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3103629E-02 (-0.1412957E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0012570 magnetization
Broyden mixing:
rms(total) = 0.51633E-02 rms(broyden)= 0.51604E-02
rms(prec ) = 0.92985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7260
4.4448 2.6798 2.0472 1.2505 0.9223 1.0732 1.0732 1.0216 1.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.84450680
-Hartree energ DENC = -2943.94971234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.23650049
PAW double counting = 5245.87643498 -5184.15571326
entropy T*S EENTRO = 0.01171696
eigenvalues EBANDS = -554.96799536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46911052 eV
energy without entropy = -89.48082749 energy(sigma->0) = -89.47301618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.2813135E-02 (-0.1237593E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0012629 magnetization
Broyden mixing:
rms(total) = 0.55671E-02 rms(broyden)= 0.55634E-02
rms(prec ) = 0.78027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7397
5.0850 2.6988 2.2574 1.3931 0.9937 0.9937 0.9275 1.0111 1.0182 1.0182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.84450680
-Hartree energ DENC = -2944.35394761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22985865
PAW double counting = 5244.03528249 -5182.31484476
entropy T*S EENTRO = 0.01173366
eigenvalues EBANDS = -554.55966408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47192366 eV
energy without entropy = -89.48365732 energy(sigma->0) = -89.47583488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 949
total energy-change (2. order) :-0.1209455E-02 (-0.3547851E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0018082 magnetization
Broyden mixing:
rms(total) = 0.33648E-02 rms(broyden)= 0.33637E-02
rms(prec ) = 0.47597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7245
5.6231 2.5171 2.5171 1.5163 1.0325 1.0325 0.9347 0.9347 1.0107 1.0107
0.8401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.84450680
-Hartree energ DENC = -2944.43782261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22888770
PAW double counting = 5244.70118814 -5182.98000724
entropy T*S EENTRO = 0.01172790
eigenvalues EBANDS = -554.47676499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47313311 eV
energy without entropy = -89.48486101 energy(sigma->0) = -89.47704241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.6036734E-03 (-0.2469514E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0018675 magnetization
Broyden mixing:
rms(total) = 0.19315E-02 rms(broyden)= 0.19291E-02
rms(prec ) = 0.29699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7910
6.3981 2.8028 2.4505 1.8683 1.1144 0.9174 1.0440 1.0440 1.0072 1.0072
0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.84450680
-Hartree energ DENC = -2944.46263895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22821167
PAW double counting = 5245.14548324 -5183.42435017
entropy T*S EENTRO = 0.01172260
eigenvalues EBANDS = -554.45182318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47373679 eV
energy without entropy = -89.48545939 energy(sigma->0) = -89.47764432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.6438365E-03 (-0.8379974E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0020432 magnetization
Broyden mixing:
rms(total) = 0.13574E-02 rms(broyden)= 0.13566E-02
rms(prec ) = 0.19571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8765
7.0672 3.3203 2.6013 2.1465 1.5223 0.9814 0.9814 1.0380 1.0380 0.8930
0.8930 0.9559 0.9559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.84450680
-Hartree energ DENC = -2944.38838519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22176746
PAW double counting = 5243.45516275 -5181.73351343
entropy T*S EENTRO = 0.01172235
eigenvalues EBANDS = -554.52079257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47438062 eV
energy without entropy = -89.48610298 energy(sigma->0) = -89.47828807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3406054E-03 (-0.5524285E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0019854 magnetization
Broyden mixing:
rms(total) = 0.77652E-03 rms(broyden)= 0.77573E-03
rms(prec ) = 0.10399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8845
7.2081 3.7685 2.4614 2.4614 1.6194 0.9568 0.9568 1.0645 1.0645 1.0022
1.0022 0.9773 0.9773 0.8621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.84450680
-Hartree energ DENC = -2944.39779482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22173245
PAW double counting = 5244.17179166 -5182.45041207
entropy T*S EENTRO = 0.01172512
eigenvalues EBANDS = -554.51142156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47472123 eV
energy without entropy = -89.48644635 energy(sigma->0) = -89.47862960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.9361923E-04 (-0.1587209E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0018930 magnetization
Broyden mixing:
rms(total) = 0.39734E-03 rms(broyden)= 0.39688E-03
rms(prec ) = 0.54662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9470
7.6470 4.3258 2.7007 2.4718 1.8532 0.9734 0.9734 1.3799 1.0210 1.0210
1.0435 1.0435 0.8850 0.9330 0.9330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.84450680
-Hartree energ DENC = -2944.40659774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22213129
PAW double counting = 5244.47196892 -5182.75085677
entropy T*S EENTRO = 0.01172596
eigenvalues EBANDS = -554.50284450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47481485 eV
energy without entropy = -89.48654081 energy(sigma->0) = -89.47872350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.4995967E-04 (-0.8270731E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0018186 magnetization
Broyden mixing:
rms(total) = 0.31893E-03 rms(broyden)= 0.31875E-03
rms(prec ) = 0.41125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9324
7.8039 4.5639 2.6868 2.4670 2.0556 1.5853 0.9763 0.9763 1.0832 1.0832
0.9820 0.9820 0.9535 0.9535 0.8830 0.8830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.84450680
-Hartree energ DENC = -2944.40843672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22256233
PAW double counting = 5244.65152548 -5182.93047567
entropy T*S EENTRO = 0.01172550
eigenvalues EBANDS = -554.50142374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47486481 eV
energy without entropy = -89.48659031 energy(sigma->0) = -89.47877331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1170941E-04 (-0.2995131E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0018359 magnetization
Broyden mixing:
rms(total) = 0.17267E-03 rms(broyden)= 0.17255E-03
rms(prec ) = 0.21787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9241
7.8559 4.6838 2.6901 2.6901 2.1135 1.6683 0.9858 0.9858 1.1578 1.1578
0.9853 0.9853 1.0264 1.0264 0.8889 0.9040 0.9040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.84450680
-Hartree energ DENC = -2944.39969547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22219619
PAW double counting = 5244.47924353 -5182.75806093
entropy T*S EENTRO = 0.01172479
eigenvalues EBANDS = -554.50994264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47487652 eV
energy without entropy = -89.48660131 energy(sigma->0) = -89.47878478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.6735342E-05 (-0.1457437E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0018359 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.84450680
-Hartree energ DENC = -2944.39405516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22192608
PAW double counting = 5244.21566840 -5182.49440642
entropy T*S EENTRO = 0.01172477
eigenvalues EBANDS = -554.51539892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47488325 eV
energy without entropy = -89.48660802 energy(sigma->0) = -89.47879151
--------------------------------------------------------------------------------------------------------
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 -79.8389 2 -79.9242 3 -79.4472 4 -78.9849 5 -93.1465
6 -93.2616 7 -93.0550 8 -93.9672 9 -39.7866 10 -39.8233
11 -39.8372 12 -39.7885 13 -39.4883 14 -39.4418 15 -39.6455
16 -39.8500 17 -39.8741 18 -39.7869
E-fermi : -5.4446 XC(G=0): -2.6370 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2490 2.00000
2 -23.7026 2.00000
3 -23.3867 2.00000
4 -22.1643 2.00000
5 -14.1466 2.00000
6 -13.0299 2.00000
7 -12.5401 2.00000
8 -10.6503 2.00000
9 -10.3341 2.00000
10 -9.5767 2.00000
11 -9.3327 2.00000
12 -9.1140 2.00000
13 -8.9426 2.00000
14 -8.6422 2.00000
15 -8.3659 2.00000
16 -8.2254 2.00000
17 -8.0200 2.00000
18 -7.5461 2.00000
19 -7.3991 2.00000
20 -6.8888 2.00000
21 -6.8437 2.00000
22 -6.3270 2.00000
23 -6.1839 2.00000
24 -6.0223 2.00034
25 -5.6092 1.99126
26 -1.0459 -0.00000
27 0.0636 0.00000
28 0.4188 0.00000
29 0.5316 0.00000
30 0.5947 0.00000
31 1.0733 0.00000
32 1.2696 0.00000
33 1.3725 0.00000
34 1.4643 0.00000
35 1.6491 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2494 2.00000
2 -23.7031 2.00000
3 -23.3872 2.00000
4 -22.1647 2.00000
5 -14.1469 2.00000
6 -13.0300 2.00000
7 -12.5406 2.00000
8 -10.6509 2.00000
9 -10.3321 2.00000
10 -9.5791 2.00000
11 -9.3339 2.00000
12 -9.1140 2.00000
13 -8.9433 2.00000
14 -8.6419 2.00000
15 -8.3666 2.00000
16 -8.2259 2.00000
17 -8.0208 2.00000
18 -7.5468 2.00000
19 -7.4002 2.00000
20 -6.8900 2.00000
21 -6.8453 2.00000
22 -6.3287 2.00000
23 -6.1802 2.00000
24 -6.0240 2.00033
25 -5.6137 2.00146
26 -1.0423 -0.00000
27 0.1722 0.00000
28 0.4170 0.00000
29 0.6084 0.00000
30 0.6428 0.00000
31 0.8868 0.00000
32 1.0938 0.00000
33 1.2919 0.00000
34 1.5262 0.00000
35 1.6745 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2495 2.00000
2 -23.7030 2.00000
3 -23.3872 2.00000
4 -22.1648 2.00000
5 -14.1461 2.00000
6 -13.0305 2.00000
7 -12.5424 2.00000
8 -10.6472 2.00000
9 -10.3303 2.00000
10 -9.5629 2.00000
11 -9.3259 2.00000
12 -9.1650 2.00000
13 -8.9315 2.00000
14 -8.6710 2.00000
15 -8.3666 2.00000
16 -8.1726 2.00000
17 -8.0359 2.00000
18 -7.5311 2.00000
19 -7.3977 2.00000
20 -6.8872 2.00000
21 -6.8474 2.00000
22 -6.3374 2.00000
23 -6.1765 2.00000
24 -6.0420 2.00020
25 -5.6097 1.99246
26 -1.0151 -0.00000
27 0.1023 0.00000
28 0.4191 0.00000
29 0.4779 0.00000
30 0.9167 0.00000
31 1.0351 0.00000
32 1.1269 0.00000
33 1.2236 0.00000
34 1.4201 0.00000
35 1.5204 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2495 2.00000
2 -23.7031 2.00000
3 -23.3872 2.00000
4 -22.1647 2.00000
5 -14.1469 2.00000
6 -13.0301 2.00000
7 -12.5404 2.00000
8 -10.6508 2.00000
9 -10.3341 2.00000
10 -9.5771 2.00000
11 -9.3333 2.00000
12 -9.1139 2.00000
13 -8.9439 2.00000
14 -8.6430 2.00000
15 -8.3650 2.00000
16 -8.2260 2.00000
17 -8.0221 2.00000
18 -7.5467 2.00000
19 -7.4008 2.00000
20 -6.8874 2.00000
21 -6.8446 2.00000
22 -6.3278 2.00000
23 -6.1839 2.00000
24 -6.0231 2.00034
25 -5.6127 1.99938
26 -1.0446 -0.00000
27 0.1959 0.00000
28 0.3996 0.00000
29 0.5464 0.00000
30 0.6889 0.00000
31 0.7359 0.00000
32 1.1899 0.00000
33 1.3546 0.00000
34 1.5505 0.00000
35 1.6183 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2494 2.00000
2 -23.7031 2.00000
3 -23.3871 2.00000
4 -22.1647 2.00000
5 -14.1461 2.00000
6 -13.0305 2.00000
7 -12.5425 2.00000
8 -10.6473 2.00000
9 -10.3280 2.00000
10 -9.5649 2.00000
11 -9.3266 2.00000
12 -9.1644 2.00000
13 -8.9318 2.00000
14 -8.6699 2.00000
15 -8.3666 2.00000
16 -8.1727 2.00000
17 -8.0360 2.00000
18 -7.5311 2.00000
19 -7.3979 2.00000
20 -6.8878 2.00000
21 -6.8478 2.00000
22 -6.3380 2.00000
23 -6.1725 2.00000
24 -6.0429 2.00020
25 -5.6135 2.00120
26 -1.0114 -0.00000
27 0.1976 0.00000
28 0.4708 0.00000
29 0.5889 0.00000
30 0.8623 0.00000
31 0.9416 0.00000
32 1.0782 0.00000
33 1.1482 0.00000
34 1.3318 0.00000
35 1.4995 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2494 2.00000
2 -23.7031 2.00000
3 -23.3872 2.00000
4 -22.1647 2.00000
5 -14.1461 2.00000
6 -13.0304 2.00000
7 -12.5424 2.00000
8 -10.6472 2.00000
9 -10.3301 2.00000
10 -9.5629 2.00000
11 -9.3260 2.00000
12 -9.1642 2.00000
13 -8.9325 2.00000
14 -8.6711 2.00000
15 -8.3651 2.00000
16 -8.1727 2.00000
17 -8.0376 2.00000
18 -7.5310 2.00000
19 -7.3986 2.00000
20 -6.8852 2.00000
21 -6.8471 2.00000
22 -6.3372 2.00000
23 -6.1757 2.00000
24 -6.0419 2.00020
25 -5.6124 1.99870
26 -1.0170 -0.00000
27 0.2068 0.00000
28 0.3980 0.00000
29 0.5953 0.00000
30 0.8480 0.00000
31 0.9633 0.00000
32 1.0473 0.00000
33 1.2907 0.00000
34 1.3350 0.00000
35 1.3979 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2494 2.00000
2 -23.7031 2.00000
3 -23.3872 2.00000
4 -22.1647 2.00000
5 -14.1469 2.00000
6 -13.0300 2.00000
7 -12.5406 2.00000
8 -10.6509 2.00000
9 -10.3318 2.00000
10 -9.5790 2.00000
11 -9.3339 2.00000
12 -9.1134 2.00000
13 -8.9441 2.00000
14 -8.6421 2.00000
15 -8.3651 2.00000
16 -8.2260 2.00000
17 -8.0222 2.00000
18 -7.5468 2.00000
19 -7.4010 2.00000
20 -6.8881 2.00000
21 -6.8451 2.00000
22 -6.3282 2.00000
23 -6.1798 2.00000
24 -6.0238 2.00033
25 -5.6167 2.00782
26 -1.0449 -0.00000
27 0.2306 0.00000
28 0.4675 0.00000
29 0.5710 0.00000
30 0.7577 0.00000
31 0.8852 0.00000
32 1.1004 0.00000
33 1.2760 0.00000
34 1.4125 0.00000
35 1.4854 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2490 2.00000
2 -23.7027 2.00000
3 -23.3868 2.00000
4 -22.1644 2.00000
5 -14.1460 2.00000
6 -13.0302 2.00000
7 -12.5423 2.00000
8 -10.6470 2.00000
9 -10.3275 2.00000
10 -9.5646 2.00000
11 -9.3263 2.00000
12 -9.1635 2.00000
13 -8.9324 2.00000
14 -8.6696 2.00000
15 -8.3649 2.00000
16 -8.1725 2.00000
17 -8.0373 2.00000
18 -7.5305 2.00000
19 -7.3982 2.00000
20 -6.8854 2.00000
21 -6.8473 2.00000
22 -6.3369 2.00000
23 -6.1713 2.00000
24 -6.0421 2.00020
25 -5.6156 2.00556
26 -1.0162 -0.00000
27 0.2763 0.00000
28 0.5036 0.00000
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30 0.9136 0.00000
31 0.9796 0.00000
32 1.1018 0.00000
33 1.2052 0.00000
34 1.3097 0.00000
35 1.5285 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
13.704 -16.793 -0.039 -0.020 0.001 0.048 0.026 -0.001
-16.793 20.607 0.049 0.026 -0.001 -0.062 -0.033 0.001
-0.039 0.049 -10.273 0.014 -0.039 12.694 -0.018 0.051
-0.020 0.026 0.014 -10.281 0.065 -0.018 12.704 -0.086
0.001 -0.001 -0.039 0.065 -10.378 0.051 -0.086 12.834
0.048 -0.062 12.694 -0.018 0.051 -15.606 0.024 -0.069
0.026 -0.033 -0.018 12.704 -0.086 0.024 -15.618 0.116
-0.001 0.001 0.051 -0.086 12.834 -0.069 0.116 -15.794
total augmentation occupancy for first ion, spin component: 1
3.034 0.586 0.138 0.070 -0.004 0.056 0.028 -0.002
0.586 0.143 0.124 0.065 -0.003 0.025 0.013 -0.001
0.138 0.124 2.272 -0.028 0.077 0.278 -0.019 0.052
0.070 0.065 -0.028 2.309 -0.131 -0.018 0.293 -0.088
-0.004 -0.003 0.077 -0.131 2.485 0.052 -0.088 0.421
0.056 0.025 0.278 -0.018 0.052 0.038 -0.005 0.015
0.028 0.013 -0.019 0.293 -0.088 -0.005 0.043 -0.025
-0.002 -0.001 0.052 -0.088 0.421 0.015 -0.025 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 9.96851 1170.85406 -212.98016 -92.18105 -51.43773 -695.26721
Hartree 736.52792 1624.89538 582.97500 -60.06001 -42.01123 -462.48946
E(xc) -202.73114 -202.08082 -202.73524 -0.16068 -0.14564 -0.71636
Local -1325.43337 -3355.25891 -956.02245 148.06939 92.83166 1137.23914
n-local 14.54844 14.33463 16.47666 0.74834 1.32577 0.66714
augment 7.35714 6.77478 7.29217 0.19498 -0.18440 0.88106
Kinetic 743.51271 728.54910 744.10592 2.85717 0.28964 26.42067
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.7167233 -4.3987254 -13.3550544 -0.5318537 0.6680921 6.7349682
in kB -13.9657365 -7.0475382 -21.3971653 -0.8521240 1.0704020 10.7906134
external PRESSURE = -14.1368133 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
-----------------------------------------------------------------------------------------------
-.305E+02 0.181E+03 0.605E+02 0.309E+02 -.197E+03 -.689E+02 -.316E+00 0.155E+02 0.825E+01 -.138E-03 -.150E-03 0.270E-03
-.102E+03 -.474E+02 0.160E+03 0.106E+03 0.491E+02 -.181E+03 -.464E+01 -.949E+00 0.213E+02 0.129E-03 0.259E-03 -.247E-03
0.532E+02 0.575E+02 -.171E+03 -.452E+02 -.637E+02 0.187E+03 -.789E+01 0.519E+01 -.161E+02 -.254E-03 -.150E-03 0.124E-04
0.726E+02 -.148E+03 0.154E+02 -.791E+02 0.165E+03 -.232E+02 0.817E+01 -.184E+02 0.684E+01 0.293E-04 0.396E-03 0.154E-03
0.117E+03 0.136E+03 -.166E+02 -.119E+03 -.138E+03 0.172E+02 0.248E+01 0.326E+01 0.247E+00 -.420E-03 -.382E-03 0.152E-03
-.168E+03 0.717E+02 0.326E+02 0.171E+03 -.731E+02 -.321E+02 -.306E+01 0.173E+01 -.564E+00 0.308E-03 0.338E-03 -.926E-04
0.103E+03 -.870E+02 -.125E+03 -.104E+03 0.853E+02 0.128E+03 0.173E+01 0.235E+01 -.405E+01 -.849E-04 0.484E-03 -.421E-04
-.264E+02 -.130E+03 0.516E+02 0.374E+02 0.134E+03 -.515E+02 -.118E+02 -.371E+01 0.592E+00 -.451E-04 -.530E-04 0.142E-03
0.895E+01 0.410E+02 -.315E+02 -.890E+01 -.439E+02 0.337E+02 -.573E-01 0.251E+01 -.218E+01 -.526E-04 -.492E-04 0.500E-05
0.456E+02 0.152E+02 0.261E+02 -.483E+02 -.153E+02 -.283E+02 0.257E+01 -.159E-01 0.199E+01 -.260E-04 -.356E-04 0.542E-04
-.309E+02 0.266E+02 0.371E+02 0.322E+02 -.282E+02 -.396E+02 -.131E+01 0.158E+01 0.253E+01 0.327E-04 -.154E-04 -.201E-04
-.446E+02 0.513E+01 -.294E+02 0.466E+02 -.485E+01 0.318E+02 -.203E+01 -.317E+00 -.243E+01 0.463E-04 0.234E-04 0.350E-04
0.491E+02 -.849E+01 -.131E+02 -.515E+02 0.878E+01 0.130E+02 0.294E+01 0.608E-01 -.929E-01 -.398E-04 0.125E-04 0.406E-04
-.614E+01 -.191E+02 -.476E+02 0.712E+01 0.200E+02 0.497E+02 -.117E+01 -.767E+00 -.266E+01 -.117E-04 0.506E-04 0.184E-04
0.740E+01 -.185E+02 0.300E+02 -.735E+01 0.190E+02 -.310E+02 -.584E+00 -.549E+00 0.353E+01 0.133E-04 0.125E-04 0.544E-04
-.985E+01 -.281E+02 0.378E+02 0.922E+01 0.286E+02 -.386E+02 -.550E+00 -.124E+01 0.215E+01 0.180E-04 0.207E-04 0.340E-05
-.371E+02 -.315E+02 -.196E+02 0.394E+02 0.331E+02 0.220E+02 -.204E+01 -.159E+01 -.204E+01 -.263E-04 0.106E-04 0.118E-04
0.155E+02 -.214E+02 -.106E+02 -.157E+02 0.213E+02 0.114E+02 0.706E+00 0.650E+00 -.361E+01 0.159E-04 -.206E-05 0.561E-04
-----------------------------------------------------------------------------------------------
0.169E+02 -.531E+01 -.137E+02 -.817E-13 -.213E-13 0.142E-13 -.169E+02 0.529E+01 0.137E+02 -.505E-03 0.771E-03 0.607E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70159 2.24135 4.88216 0.034197 -0.280233 -0.113346
5.62544 4.56525 3.87481 -0.759078 0.742069 0.644245
3.29597 3.60205 6.73469 0.094242 -0.940168 -0.514504
3.49295 6.09023 5.55011 1.640064 -1.249952 -0.992384
3.33177 2.23436 5.76977 -0.019379 1.057167 0.787857
6.03770 3.04810 4.41491 0.013911 0.342473 -0.104721
2.86217 5.17457 6.86666 0.564349 0.620526 -1.009805
5.04155 6.06059 4.37097 -0.868344 0.018576 0.668530
3.35426 1.11210 6.71316 -0.007169 -0.366103 0.069585
2.16629 2.23668 4.86442 -0.157747 -0.063745 -0.153934
6.63750 2.33039 3.26716 0.026522 -0.013203 -0.031736
6.98465 3.19497 5.55248 0.018990 -0.030737 0.042413
1.33590 5.18277 6.89961 0.575504 0.353461 -0.184323
3.44624 5.59759 8.20236 -0.188594 0.155539 -0.509834
3.35792 8.28836 4.11195 -0.540528 -0.087709 2.599887
5.26050 6.86771 2.99157 -1.180901 -0.723895 1.297682
5.96545 6.74402 5.28404 0.255937 -0.046595 0.336356
3.20301 8.15408 4.95975 0.498027 0.512529 -2.831968
-----------------------------------------------------------------------------------
total drift: -0.001162 -0.020269 0.011455
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.4748832526 eV
energy without entropy= -89.4866080218 energy(sigma->0) = -89.47879151
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.987 0.005 4.226
2 1.241 2.940 0.005 4.186
3 1.237 2.965 0.005 4.207
4 1.248 2.841 0.004 4.092
5 0.674 0.956 0.300 1.930
6 0.674 0.957 0.303 1.935
7 0.668 0.908 0.274 1.850
8 0.668 0.823 0.202 1.693
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.147 0.001 0.000 0.148
14 0.148 0.001 0.000 0.149
15 0.140 0.001 0.000 0.141
16 0.136 0.000 0.000 0.136
17 0.154 0.001 0.000 0.154
18 0.135 0.001 0.000 0.136
--------------------------------------------------
tot 9.12 15.38 1.10 25.60
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): 166.061
User time (sec): 165.225
System time (sec): 0.836
Elapsed time (sec): 166.202
Maximum memory used (kb): 893648.
Average memory used (kb): N/A
Minor page faults: 167441
Major page faults: 0
Voluntary context switches: 3305