iterations/neb0_image04_iter27_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 21:43:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.228 0.483- 5 1.64 6 1.66
2 0.535 0.479 0.393- 6 1.69 8 1.70
3 0.333 0.376 0.659- 5 1.63 7 1.63
4 0.330 0.625 0.578- 18 1.00 7 1.68
5 0.333 0.237 0.573- 10 1.49 9 1.50 3 1.63 1 1.64
6 0.594 0.327 0.436- 12 1.52 11 1.52 1 1.66 2 1.69
7 0.277 0.524 0.702- 14 1.44 13 1.45 3 1.63 4 1.68
8 0.509 0.647 0.404- 17 1.47 16 1.50 15 1.53 2 1.70
9 0.330 0.116 0.662- 5 1.50
10 0.216 0.234 0.480- 5 1.49
11 0.664 0.245 0.328- 6 1.52
12 0.692 0.331 0.552- 6 1.52
13 0.132 0.518 0.706- 7 1.45
14 0.340 0.558 0.827- 7 1.44
15 0.387 0.739 0.397- 8 1.53
16 0.568 0.689 0.272- 8 1.50
17 0.584 0.679 0.527- 8 1.47
18 0.316 0.720 0.551- 4 1.00
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)
0.469664040 0.227621110 0.483176210
0.535468710 0.478929640 0.392966660
0.332531940 0.376128040 0.658864970
0.330208350 0.625409600 0.578291220
0.332794160 0.237274900 0.572852720
0.594217760 0.326973100 0.436458270
0.277019510 0.523814000 0.701573050
0.509141110 0.646710000 0.404203770
0.330058410 0.116201130 0.661982780
0.215695490 0.234048440 0.480340060
0.663909450 0.245196210 0.328361180
0.692160750 0.330890980 0.552017760
0.132300900 0.517804300 0.706055680
0.340191010 0.557851430 0.826523610
0.387229520 0.738818060 0.397434490
0.567693930 0.689410250 0.272365010
0.584053150 0.679400420 0.526626610
0.315747940 0.720036340 0.550963960
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)
0.46966404 0.22762111 0.48317621
0.53546871 0.47892964 0.39296666
0.33253194 0.37612804 0.65886497
0.33020835 0.62540960 0.57829122
0.33279416 0.23727490 0.57285272
0.59421776 0.32697310 0.43645827
0.27701951 0.52381400 0.70157305
0.50914111 0.64671000 0.40420377
0.33005841 0.11620113 0.66198278
0.21569549 0.23404844 0.48034006
0.66390945 0.24519621 0.32836118
0.69216075 0.33089098 0.55201776
0.13230090 0.51780430 0.70605568
0.34019101 0.55785143 0.82652361
0.38722952 0.73881806 0.39743449
0.56769393 0.68941025 0.27236501
0.58405315 0.67940042 0.52662661
0.31574794 0.72003634 0.55096396
position of ions in cartesian coordinates (Angst):
4.69664040 2.27621110 4.83176210
5.35468710 4.78929640 3.92966660
3.32531940 3.76128040 6.58864970
3.30208350 6.25409600 5.78291220
3.32794160 2.37274900 5.72852720
5.94217760 3.26973100 4.36458270
2.77019510 5.23814000 7.01573050
5.09141110 6.46710000 4.04203770
3.30058410 1.16201130 6.61982780
2.15695490 2.34048440 4.80340060
6.63909450 2.45196210 3.28361180
6.92160750 3.30890980 5.52017760
1.32300900 5.17804300 7.06055680
3.40191010 5.57851430 8.26523610
3.87229520 7.38818060 3.97434490
5.67693930 6.89410250 2.72365010
5.84053150 6.79400420 5.26626610
3.15747940 7.20036340 5.50963960
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4063 (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) : 0.3665113E+03 (-0.1429101E+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 = 1004.83705969
-Hartree energ DENC = -2803.79878936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97313116
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01610066
eigenvalues EBANDS = -267.20879679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.51132204 eV
energy without entropy = 366.52742270 energy(sigma->0) = 366.51668893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3618763E+03 (-0.3502012E+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 = 1004.83705969
-Hartree energ DENC = -2803.79878936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97313116
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00540488
eigenvalues EBANDS = -629.10663523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.63498913 eV
energy without entropy = 4.62958426 energy(sigma->0) = 4.63318751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9906633E+02 (-0.9868217E+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 = 1004.83705969
-Hartree energ DENC = -2803.79878936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97313116
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02647509
eigenvalues EBANDS = -728.19403335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.43133877 eV
energy without entropy = -94.45781386 energy(sigma->0) = -94.44016380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4573132E+01 (-0.4557091E+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 = 1004.83705969
-Hartree energ DENC = -2803.79878936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97313116
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02607850
eigenvalues EBANDS = -732.76676839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.00447041 eV
energy without entropy = -99.03054890 energy(sigma->0) = -99.01316324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9211694E-01 (-0.9207503E-01)
number of electron 49.9999997 magnetization
augmentation part 2.6690209 magnetization
Broyden mixing:
rms(total) = 0.21822E+01 rms(broyden)= 0.21811E+01
rms(prec ) = 0.26964E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1004.83705969
-Hartree energ DENC = -2803.79878936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97313116
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02606020
eigenvalues EBANDS = -732.85886703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.09658735 eV
energy without entropy = -99.12264755 energy(sigma->0) = -99.10527408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8445024E+01 (-0.3021406E+01)
number of electron 50.0000000 magnetization
augmentation part 2.1036060 magnetization
Broyden mixing:
rms(total) = 0.11315E+01 rms(broyden)= 0.11311E+01
rms(prec ) = 0.12694E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
1.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1004.83705969
-Hartree energ DENC = -2905.23673090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56795262
PAW double counting = 3036.31497963 -2974.68289111
entropy T*S EENTRO = 0.01873477
eigenvalues EBANDS = -628.10581937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65156347 eV
energy without entropy = -90.67029824 energy(sigma->0) = -90.65780839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8405864E+00 (-0.1661847E+00)
number of electron 50.0000000 magnetization
augmentation part 2.0211025 magnetization
Broyden mixing:
rms(total) = 0.47906E+00 rms(broyden)= 0.47900E+00
rms(prec ) = 0.59058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
1.1242 1.4072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1004.83705969
-Hartree energ DENC = -2929.71550193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.52326350
PAW double counting = 4529.87580156 -4468.33914591
entropy T*S EENTRO = 0.01880771
eigenvalues EBANDS = -604.64641293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.81097710 eV
energy without entropy = -89.82978481 energy(sigma->0) = -89.81724634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4052058E+00 (-0.6406452E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0444746 magnetization
Broyden mixing:
rms(total) = 0.16245E+00 rms(broyden)= 0.16243E+00
rms(prec ) = 0.22768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4497
2.1497 1.0997 1.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1004.83705969
-Hartree energ DENC = -2945.13920094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.77272519
PAW double counting = 5209.75102962 -5148.21439424
entropy T*S EENTRO = 0.02097118
eigenvalues EBANDS = -590.06911300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40577130 eV
energy without entropy = -89.42674247 energy(sigma->0) = -89.41276169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9060413E-01 (-0.1311701E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0451136 magnetization
Broyden mixing:
rms(total) = 0.45146E-01 rms(broyden)= 0.45125E-01
rms(prec ) = 0.92274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.3399 1.0867 1.0867 1.3547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1004.83705969
-Hartree energ DENC = -2961.18825556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.75779871
PAW double counting = 5456.47125033 -5394.99361864
entropy T*S EENTRO = 0.01988283
eigenvalues EBANDS = -574.85443572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31516716 eV
energy without entropy = -89.33505000 energy(sigma->0) = -89.32179477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1015916E-01 (-0.3951963E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0356405 magnetization
Broyden mixing:
rms(total) = 0.32450E-01 rms(broyden)= 0.32439E-01
rms(prec ) = 0.60238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5601
2.3035 2.3035 0.9397 1.1268 1.1268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1004.83705969
-Hartree energ DENC = -2969.41362063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10345568
PAW double counting = 5489.14899864 -5427.68297815
entropy T*S EENTRO = 0.01876242
eigenvalues EBANDS = -566.95183685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30500800 eV
energy without entropy = -89.32377042 energy(sigma->0) = -89.31126214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.3575013E-02 (-0.1084600E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0412700 magnetization
Broyden mixing:
rms(total) = 0.13717E-01 rms(broyden)= 0.13709E-01
rms(prec ) = 0.34181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
2.4975 2.3998 0.9948 0.9948 1.1151 1.1151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1004.83705969
-Hartree energ DENC = -2971.67469141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07372719
PAW double counting = 5423.14469788 -5361.63850226
entropy T*S EENTRO = 0.01883105
eigenvalues EBANDS = -564.70485635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.30858301 eV
energy without entropy = -89.32741406 energy(sigma->0) = -89.31486003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1516034E-02 (-0.2509976E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0401612 magnetization
Broyden mixing:
rms(total) = 0.11510E-01 rms(broyden)= 0.11509E-01
rms(prec ) = 0.24510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6262
3.0526 2.5236 0.9276 1.3150 1.3150 1.1248 1.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1004.83705969
-Hartree energ DENC = -2974.28081623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16274773
PAW double counting = 5430.94355178 -5369.43511281
entropy T*S EENTRO = 0.01856270
eigenvalues EBANDS = -562.19124310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31009904 eV
energy without entropy = -89.32866174 energy(sigma->0) = -89.31628661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) :-0.5034904E-02 (-0.3859344E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0391102 magnetization
Broyden mixing:
rms(total) = 0.85860E-02 rms(broyden)= 0.85806E-02
rms(prec ) = 0.14567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6536
3.3878 2.3192 2.3192 0.9383 1.1285 1.1285 1.0038 1.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1004.83705969
-Hartree energ DENC = -2976.40148470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18797923
PAW double counting = 5427.15062081 -5365.63356988
entropy T*S EENTRO = 0.01809489
eigenvalues EBANDS = -560.10898518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31513395 eV
energy without entropy = -89.33322883 energy(sigma->0) = -89.32116558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 754
total energy-change (2. order) :-0.2636469E-02 (-0.8880268E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0386399 magnetization
Broyden mixing:
rms(total) = 0.45671E-02 rms(broyden)= 0.45659E-02
rms(prec ) = 0.84617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6842
3.9881 2.5249 2.3506 1.0930 1.0930 1.1521 1.1521 0.8582 0.9456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1004.83705969
-Hartree energ DENC = -2977.18063138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20866936
PAW double counting = 5433.96928916 -5372.45313286
entropy T*S EENTRO = 0.01823338
eigenvalues EBANDS = -559.35240896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31777042 eV
energy without entropy = -89.33600380 energy(sigma->0) = -89.32384821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 670
total energy-change (2. order) :-0.2682550E-02 (-0.1168045E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0391318 magnetization
Broyden mixing:
rms(total) = 0.50543E-02 rms(broyden)= 0.50505E-02
rms(prec ) = 0.74195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7680
5.2143 2.7210 2.1915 1.2985 0.9212 1.1062 1.1114 1.1114 1.0023 1.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1004.83705969
-Hartree energ DENC = -2977.35791860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19632147
PAW double counting = 5428.23861267 -5366.72185061
entropy T*S EENTRO = 0.01834113
eigenvalues EBANDS = -559.16616992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32045297 eV
energy without entropy = -89.33879410 energy(sigma->0) = -89.32656668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 901
total energy-change (2. order) :-0.9471197E-03 (-0.2661935E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0388878 magnetization
Broyden mixing:
rms(total) = 0.19840E-02 rms(broyden)= 0.19828E-02
rms(prec ) = 0.35615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7613
5.5287 2.6206 2.4895 1.0630 1.0630 1.2556 1.2556 1.1316 1.1316 0.9738
0.8609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1004.83705969
-Hartree energ DENC = -2977.46495808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19430083
PAW double counting = 5428.95437012 -5367.43766664
entropy T*S EENTRO = 0.01823192
eigenvalues EBANDS = -559.05788912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32140009 eV
energy without entropy = -89.33963200 energy(sigma->0) = -89.32747739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1152864E-02 (-0.2183098E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0387635 magnetization
Broyden mixing:
rms(total) = 0.16819E-02 rms(broyden)= 0.16804E-02
rms(prec ) = 0.25211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8974
6.6791 3.0958 2.5714 2.1008 0.9456 0.9456 1.1404 1.1404 1.0996 1.0996
0.9750 0.9750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1004.83705969
-Hartree energ DENC = -2977.58416478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19689126
PAW double counting = 5431.06050343 -5369.54464400
entropy T*S EENTRO = 0.01824139
eigenvalues EBANDS = -558.94159114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32255295 eV
energy without entropy = -89.34079434 energy(sigma->0) = -89.32863342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.5104984E-03 (-0.5713623E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0389502 magnetization
Broyden mixing:
rms(total) = 0.14827E-02 rms(broyden)= 0.14824E-02
rms(prec ) = 0.19776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8970
6.9861 3.5236 2.5425 2.1460 1.0203 1.0203 1.2196 1.1220 1.1220 0.9177
0.9177 1.0614 1.0614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1004.83705969
-Hartree energ DENC = -2977.50408299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19028785
PAW double counting = 5429.78470442 -5368.26846526
entropy T*S EENTRO = 0.01825763
eigenvalues EBANDS = -559.01597598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32306345 eV
energy without entropy = -89.34132108 energy(sigma->0) = -89.32914932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1477209E-03 (-0.3386779E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0391132 magnetization
Broyden mixing:
rms(total) = 0.49760E-03 rms(broyden)= 0.49668E-03
rms(prec ) = 0.74017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8707
7.1241 3.6279 2.5597 2.2428 1.0712 1.0712 1.4365 1.0489 1.0489 1.0516
1.0516 0.8663 1.0151 0.9737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1004.83705969
-Hartree energ DENC = -2977.48517907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18909491
PAW double counting = 5429.63479586 -5368.11836488
entropy T*S EENTRO = 0.01827270
eigenvalues EBANDS = -559.03404157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32321117 eV
energy without entropy = -89.34148387 energy(sigma->0) = -89.32930207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.1207076E-03 (-0.1622923E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0389977 magnetization
Broyden mixing:
rms(total) = 0.43062E-03 rms(broyden)= 0.43037E-03
rms(prec ) = 0.56688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9425
7.5669 4.1751 2.7679 2.3472 2.0015 1.0194 1.0194 1.0131 1.0131 1.1164
1.1164 1.2205 0.9410 0.9410 0.8790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1004.83705969
-Hartree energ DENC = -2977.49059292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18978337
PAW double counting = 5429.97603020 -5368.45994194
entropy T*S EENTRO = 0.01826918
eigenvalues EBANDS = -559.02909067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32333188 eV
energy without entropy = -89.34160106 energy(sigma->0) = -89.32942160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.4965774E-04 (-0.6022543E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0389551 magnetization
Broyden mixing:
rms(total) = 0.38780E-03 rms(broyden)= 0.38776E-03
rms(prec ) = 0.49273E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9478
7.6745 4.4967 2.6201 2.5162 1.9033 1.5968 1.0736 1.0736 1.0557 1.0557
1.0984 1.0984 1.0421 1.0421 0.9327 0.8848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1004.83705969
-Hartree energ DENC = -2977.48613403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18981692
PAW double counting = 5430.16771233 -5368.65166872
entropy T*S EENTRO = 0.01827668
eigenvalues EBANDS = -559.03359560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32338154 eV
energy without entropy = -89.34165821 energy(sigma->0) = -89.32947376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 438
total energy-change (2. order) :-0.1887357E-04 (-0.4215362E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0389881 magnetization
Broyden mixing:
rms(total) = 0.21804E-03 rms(broyden)= 0.21789E-03
rms(prec ) = 0.28073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9549
7.7604 4.6207 2.6948 2.6948 2.0425 2.0425 1.0503 1.0503 1.0615 1.0615
1.1238 1.1238 1.2293 0.9837 0.9837 0.9043 0.8058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1004.83705969
-Hartree energ DENC = -2977.47737811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18930552
PAW double counting = 5429.88325309 -5368.36707759
entropy T*S EENTRO = 0.01827910
eigenvalues EBANDS = -559.04199331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32340041 eV
energy without entropy = -89.34167951 energy(sigma->0) = -89.32949344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.5830594E-05 (-0.2897515E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0389881 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1004.83705969
-Hartree energ DENC = -2977.47819397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18935103
PAW double counting = 5429.85529047 -5368.33911861
entropy T*S EENTRO = 0.01827400
eigenvalues EBANDS = -559.04122005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32340624 eV
energy without entropy = -89.34168024 energy(sigma->0) = -89.32949757
--------------------------------------------------------------------------------------------------------
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 -79.4743 2 -79.3125 3 -79.8198 4 -79.9594 5 -93.0874
6 -93.1468 7 -93.2748 8 -92.7786 9 -39.6046 10 -39.5353
11 -39.4380 12 -39.3723 13 -40.0783 14 -40.0851 15 -39.5836
16 -38.9936 17 -39.4885 18 -43.9752
E-fermi : -5.4621 XC(G=0): -2.6275 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3199 2.00000
2 -23.8851 2.00000
3 -23.4734 2.00000
4 -22.9471 2.00000
5 -14.2786 2.00000
6 -13.3024 2.00000
7 -12.8082 2.00000
8 -11.5266 2.00000
9 -10.4794 2.00000
10 -10.1082 2.00000
11 -9.4180 2.00000
12 -9.2596 2.00000
13 -8.7485 2.00000
14 -8.6574 2.00000
15 -8.3332 2.00000
16 -8.1138 2.00000
17 -7.8764 2.00000
18 -7.2749 2.00000
19 -7.1789 2.00000
20 -6.9205 2.00000
21 -6.8316 2.00000
22 -6.2446 2.00000
23 -6.0725 2.00014
24 -5.8282 2.02659
25 -5.6215 1.97839
26 -0.3906 -0.00000
27 0.0525 0.00000
28 0.3037 0.00000
29 0.6462 0.00000
30 0.7276 0.00000
31 1.1311 0.00000
32 1.3594 0.00000
33 1.4576 0.00000
34 1.6492 0.00000
35 1.6762 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3203 2.00000
2 -23.8858 2.00000
3 -23.4738 2.00000
4 -22.9476 2.00000
5 -14.2789 2.00000
6 -13.3028 2.00000
7 -12.8086 2.00000
8 -11.5272 2.00000
9 -10.4780 2.00000
10 -10.1093 2.00000
11 -9.4188 2.00000
12 -9.2609 2.00000
13 -8.7479 2.00000
14 -8.6577 2.00000
15 -8.3335 2.00000
16 -8.1144 2.00000
17 -7.8776 2.00000
18 -7.2756 2.00000
19 -7.1803 2.00000
20 -6.9222 2.00000
21 -6.8333 2.00000
22 -6.2426 2.00000
23 -6.0732 2.00014
24 -5.8296 2.02607
25 -5.6244 1.98589
26 -0.3703 -0.00000
27 0.1658 0.00000
28 0.3523 0.00000
29 0.6258 0.00000
30 0.7075 0.00000
31 0.9378 0.00000
32 1.1329 0.00000
33 1.4938 0.00000
34 1.6381 0.00000
35 1.7056 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3204 2.00000
2 -23.8856 2.00000
3 -23.4738 2.00000
4 -22.9476 2.00000
5 -14.2778 2.00000
6 -13.3034 2.00000
7 -12.8109 2.00000
8 -11.5261 2.00000
9 -10.4742 2.00000
10 -10.1086 2.00000
11 -9.4197 2.00000
12 -9.2683 2.00000
13 -8.7487 2.00000
14 -8.6561 2.00000
15 -8.3359 2.00000
16 -8.1160 2.00000
17 -7.8761 2.00000
18 -7.2756 2.00000
19 -7.1735 2.00000
20 -6.9180 2.00000
21 -6.8292 2.00000
22 -6.2453 2.00000
23 -6.0727 2.00014
24 -5.8382 2.02307
25 -5.6159 1.96330
26 -0.3639 -0.00000
27 0.0373 0.00000
28 0.2680 0.00000
29 0.6366 0.00000
30 0.8670 0.00000
31 0.9220 0.00000
32 1.2513 0.00000
33 1.4228 0.00000
34 1.5307 0.00000
35 1.7242 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3204 2.00000
2 -23.8857 2.00000
3 -23.4738 2.00000
4 -22.9476 2.00000
5 -14.2790 2.00000
6 -13.3026 2.00000
7 -12.8086 2.00000
8 -11.5273 2.00000
9 -10.4790 2.00000
10 -10.1089 2.00000
11 -9.4187 2.00000
12 -9.2598 2.00000
13 -8.7488 2.00000
14 -8.6589 2.00000
15 -8.3333 2.00000
16 -8.1141 2.00000
17 -7.8779 2.00000
18 -7.2752 2.00000
19 -7.1797 2.00000
20 -6.9214 2.00000
21 -6.8319 2.00000
22 -6.2470 2.00000
23 -6.0733 2.00014
24 -5.8270 2.02701
25 -5.6226 1.98137
26 -0.3897 -0.00000
27 0.1334 0.00000
28 0.3544 0.00000
29 0.5613 0.00000
30 0.8082 0.00000
31 1.0754 0.00000
32 1.1820 0.00000
33 1.3848 0.00000
34 1.5075 0.00000
35 1.7388 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3204 2.00000
2 -23.8856 2.00000
3 -23.4737 2.00000
4 -22.9476 2.00000
5 -14.2778 2.00000
6 -13.3035 2.00000
7 -12.8109 2.00000
8 -11.5263 2.00000
9 -10.4726 2.00000
10 -10.1091 2.00000
11 -9.4201 2.00000
12 -9.2693 2.00000
13 -8.7475 2.00000
14 -8.6557 2.00000
15 -8.3357 2.00000
16 -8.1161 2.00000
17 -7.8768 2.00000
18 -7.2752 2.00000
19 -7.1739 2.00000
20 -6.9187 2.00000
21 -6.8305 2.00000
22 -6.2425 2.00000
23 -6.0727 2.00014
24 -5.8391 2.02279
25 -5.6184 1.97035
26 -0.3540 -0.00000
27 0.1225 0.00000
28 0.3516 0.00000
29 0.5671 0.00000
30 0.8508 0.00000
31 1.0695 0.00000
32 1.1236 0.00000
33 1.2547 0.00000
34 1.4427 0.00000
35 1.6312 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3203 2.00000
2 -23.8857 2.00000
3 -23.4738 2.00000
4 -22.9476 2.00000
5 -14.2778 2.00000
6 -13.3033 2.00000
7 -12.8109 2.00000
8 -11.5262 2.00000
9 -10.4736 2.00000
10 -10.1088 2.00000
11 -9.4200 2.00000
12 -9.2681 2.00000
13 -8.7484 2.00000
14 -8.6571 2.00000
15 -8.3356 2.00000
16 -8.1159 2.00000
17 -7.8767 2.00000
18 -7.2749 2.00000
19 -7.1735 2.00000
20 -6.9179 2.00000
21 -6.8288 2.00000
22 -6.2469 2.00000
23 -6.0728 2.00014
24 -5.8366 2.02361
25 -5.6162 1.96425
26 -0.3718 -0.00000
27 0.0614 0.00000
28 0.3590 0.00000
29 0.6706 0.00000
30 0.8660 0.00000
31 0.9452 0.00000
32 1.2277 0.00000
33 1.3150 0.00000
34 1.4332 0.00000
35 1.5405 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3204 2.00000
2 -23.8856 2.00000
3 -23.4738 2.00000
4 -22.9475 2.00000
5 -14.2789 2.00000
6 -13.3027 2.00000
7 -12.8086 2.00000
8 -11.5273 2.00000
9 -10.4774 2.00000
10 -10.1095 2.00000
11 -9.4191 2.00000
12 -9.2607 2.00000
13 -8.7476 2.00000
14 -8.6585 2.00000
15 -8.3331 2.00000
16 -8.1142 2.00000
17 -7.8783 2.00000
18 -7.2749 2.00000
19 -7.1801 2.00000
20 -6.9222 2.00000
21 -6.8332 2.00000
22 -6.2443 2.00000
23 -6.0730 2.00014
24 -5.8281 2.02663
25 -5.6249 1.98694
26 -0.3733 -0.00000
27 0.1972 0.00000
28 0.4062 0.00000
29 0.6246 0.00000
30 0.8633 0.00000
31 0.9223 0.00000
32 1.1345 0.00000
33 1.3169 0.00000
34 1.5405 0.00000
35 1.6341 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3200 2.00000
2 -23.8853 2.00000
3 -23.4734 2.00000
4 -22.9472 2.00000
5 -14.2776 2.00000
6 -13.3032 2.00000
7 -12.8105 2.00000
8 -11.5260 2.00000
9 -10.4719 2.00000
10 -10.1089 2.00000
11 -9.4201 2.00000
12 -9.2688 2.00000
13 -8.7471 2.00000
14 -8.6562 2.00000
15 -8.3349 2.00000
16 -8.1156 2.00000
17 -7.8770 2.00000
18 -7.2741 2.00000
19 -7.1732 2.00000
20 -6.9180 2.00000
21 -6.8296 2.00000
22 -6.2437 2.00000
23 -6.0720 2.00014
24 -5.8372 2.02342
25 -5.6180 1.96920
26 -0.3605 -0.00000
27 0.1325 0.00000
28 0.3950 0.00000
29 0.5900 0.00000
30 0.9704 0.00000
31 1.0841 0.00000
32 1.2199 0.00000
33 1.2496 0.00000
34 1.3826 0.00000
35 1.6126 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
13.643 -16.714 -0.050 -0.022 0.010 0.063 0.028 -0.012
-16.714 20.506 0.064 0.028 -0.012 -0.080 -0.035 0.016
-0.050 0.064 -10.214 0.013 -0.036 12.611 -0.017 0.048
-0.022 0.028 0.013 -10.212 0.062 -0.017 12.609 -0.083
0.010 -0.012 -0.036 0.062 -10.293 0.048 -0.083 12.717
0.063 -0.080 12.611 -0.017 0.048 -15.489 0.023 -0.065
0.028 -0.035 -0.017 12.609 -0.083 0.023 -15.486 0.111
-0.012 0.016 0.048 -0.083 12.717 -0.065 0.111 -15.632
total augmentation occupancy for first ion, spin component: 1
2.996 0.565 0.171 0.077 -0.035 0.069 0.031 -0.014
0.565 0.140 0.164 0.071 -0.031 0.032 0.014 -0.006
0.171 0.164 2.267 -0.020 0.065 0.287 -0.017 0.049
0.077 0.071 -0.020 2.284 -0.119 -0.017 0.288 -0.085
-0.035 -0.031 0.065 -0.119 2.437 0.049 -0.085 0.398
0.069 0.032 0.287 -0.017 0.049 0.041 -0.005 0.014
0.031 0.014 -0.017 0.288 -0.085 -0.005 0.042 -0.024
-0.014 -0.006 0.049 -0.085 0.398 0.014 -0.024 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -74.23762 1252.14774 -173.07517 -107.93714 -74.00635 -676.11501
Hartree 703.18063 1627.28450 647.02367 -60.60018 -44.14726 -477.25056
E(xc) -203.98284 -202.73357 -203.97264 -0.08238 -0.25628 -0.60126
Local -1218.78054 -3418.80704 -1069.24762 163.48834 112.60426 1138.77796
n-local 15.32964 14.28072 15.60863 -2.66777 0.97338 1.67077
augment 8.05263 5.83779 8.18682 0.69406 0.28520 0.47192
Kinetic 760.77393 704.16009 765.69789 10.57681 6.25035 12.34685
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1311086 -10.2967124 -2.2453587 3.4717302 1.7033048 -0.6993228
in kB -3.4144139 -16.4971593 -3.5974628 5.5623275 2.7289964 -1.1204392
external PRESSURE = -7.8363453 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
-----------------------------------------------------------------------------------------------
-.432E+02 0.194E+03 0.648E+02 0.472E+02 -.214E+03 -.738E+02 -.383E+01 0.207E+02 0.892E+01 0.558E-03 0.607E-04 -.109E-03
-.691E+02 -.356E+02 0.139E+03 0.652E+02 0.344E+02 -.149E+03 0.369E+01 0.570E+00 0.106E+02 0.418E-03 -.319E-03 0.280E-03
0.421E+02 0.583E+02 -.149E+03 -.308E+02 -.602E+02 0.158E+03 -.113E+02 0.182E+01 -.835E+01 -.226E-03 0.136E-03 -.206E-03
0.607E+02 -.131E+03 -.558E+01 -.462E+02 0.113E+03 -.689E+01 -.148E+02 0.178E+02 0.129E+02 0.423E-03 0.193E-03 -.111E-03
0.117E+03 0.141E+03 -.205E+02 -.119E+03 -.143E+03 0.191E+02 0.206E+01 0.189E+01 0.111E+01 -.847E-03 -.496E-03 0.166E-03
-.166E+03 0.510E+02 0.446E+02 0.169E+03 -.545E+02 -.427E+02 -.395E+01 0.387E+01 -.190E+01 0.879E-03 0.433E-03 -.295E-03
0.104E+03 -.621E+02 -.147E+03 -.107E+03 0.622E+02 0.151E+03 0.303E+01 0.142E+00 -.520E+01 0.682E-04 0.959E-03 -.409E-03
-.305E+02 -.131E+03 0.611E+02 0.366E+02 0.138E+03 -.622E+02 -.522E+01 -.750E+01 0.449E+00 -.949E-04 0.230E-03 0.178E-03
0.104E+02 0.406E+02 -.289E+02 -.104E+02 -.428E+02 0.307E+02 0.438E-01 0.250E+01 -.179E+01 -.484E-04 -.658E-04 -.154E-04
0.453E+02 0.164E+02 0.264E+02 -.478E+02 -.165E+02 -.283E+02 0.244E+01 0.854E-01 0.196E+01 -.581E-04 -.430E-04 0.140E-06
-.320E+02 0.251E+02 0.342E+02 0.330E+02 -.261E+02 -.361E+02 -.138E+01 0.169E+01 0.203E+01 0.495E-04 0.511E-05 -.327E-06
-.444E+02 0.588E+01 -.276E+02 0.460E+02 -.551E+01 0.296E+02 -.195E+01 0.116E-01 -.228E+01 0.340E-04 0.123E-04 -.661E-04
0.516E+02 -.504E+01 -.157E+02 -.557E+02 0.500E+01 0.159E+02 0.339E+01 0.189E+00 -.779E-01 -.184E-04 0.140E-04 -.495E-05
-.838E+01 -.161E+02 -.502E+02 0.102E+02 0.172E+02 0.540E+02 -.156E+01 -.789E+00 -.300E+01 0.591E-05 0.561E-04 -.194E-05
0.192E+02 -.362E+02 0.252E+02 -.211E+02 0.374E+02 -.258E+02 0.208E+01 -.177E+01 0.315E+00 0.169E-04 0.131E-04 0.537E-04
-.185E+02 -.236E+02 0.388E+02 0.199E+02 0.244E+02 -.413E+02 -.110E+01 -.836E+00 0.265E+01 0.134E-04 0.572E-04 -.130E-04
-.357E+02 -.273E+02 -.249E+02 0.376E+02 0.284E+02 0.277E+02 -.162E+01 -.612E+00 -.271E+01 -.503E-04 0.316E-04 -.320E-05
0.262E+02 -.965E+02 0.175E+02 -.273E+02 0.103E+03 -.191E+02 0.943E+00 -.715E+01 0.229E+01 0.130E-03 -.570E-03 0.174E-03
-----------------------------------------------------------------------------------------------
0.290E+02 -.326E+02 -.179E+02 -.497E-13 -.284E-13 0.284E-13 -.290E+02 0.326E+02 0.179E+02 0.125E-02 0.709E-03 -.383E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69664 2.27621 4.83176 0.159259 0.298236 -0.095473
5.35469 4.78930 3.92967 -0.209581 -0.650193 0.230219
3.32532 3.76128 6.58865 -0.001844 -0.004548 0.268268
3.30208 6.25410 5.78291 -0.362064 0.086046 0.399743
3.32794 2.37275 5.72853 -0.078467 -0.428775 -0.276039
5.94218 3.26973 4.36458 -0.238551 0.369589 -0.001666
2.77020 5.23814 7.01573 0.562647 0.147027 -1.311180
5.09141 6.46710 4.04204 0.874665 -0.526479 -0.617896
3.30058 1.16201 6.61983 0.012044 0.315074 -0.002272
2.15695 2.34048 4.80340 -0.021927 0.055879 0.062432
6.63909 2.45196 3.28361 -0.378559 0.717292 0.052436
6.92161 3.30891 5.52018 -0.297687 0.379460 -0.245622
1.32301 5.17804 7.06056 -0.759862 0.145088 0.101427
3.40191 5.57851 8.26524 0.271659 0.290565 0.775020
3.87230 7.38818 3.97434 0.105359 -0.514559 -0.273765
5.67694 6.89410 2.72365 0.288012 -0.001092 0.201684
5.84053 6.79400 5.26627 0.254490 0.465457 0.050128
3.15748 7.20036 5.50964 -0.179593 -1.144068 0.682556
-----------------------------------------------------------------------------------
total drift: 0.001310 0.001860 0.001270
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3234062395 eV
energy without entropy= -89.3416802409 energy(sigma->0) = -89.32949757
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.963 0.006 4.208
2 1.229 2.939 0.004 4.172
3 1.232 2.989 0.004 4.225
4 1.240 2.947 0.008 4.194
5 0.670 0.958 0.311 1.939
6 0.662 0.910 0.276 1.848
7 0.678 0.967 0.298 1.943
8 0.678 0.919 0.195 1.792
9 0.151 0.001 0.000 0.151
10 0.152 0.001 0.000 0.153
11 0.147 0.001 0.000 0.148
12 0.149 0.001 0.000 0.150
13 0.157 0.001 0.000 0.157
14 0.158 0.001 0.000 0.158
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.153 0.001 0.000 0.154
18 0.142 0.005 0.000 0.148
--------------------------------------------------
tot 9.14 15.60 1.10 25.84
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.004
User time (sec): 160.128
System time (sec): 0.876
Elapsed time (sec): 161.146
Maximum memory used (kb): 891144.
Average memory used (kb): N/A
Minor page faults: 167551
Major page faults: 0
Voluntary context switches: 3648