iterations/neb0_image01_iter118_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 2024.09.30 01:59:03
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 0.467 0.245 0.474- 6 1.64 5 1.64
2 0.554 0.476 0.364- 6 1.64 8 1.64
3 0.330 0.380 0.662- 5 1.64 7 1.65
4 0.267 0.644 0.623- 18 0.98 7 1.65
5 0.328 0.250 0.561- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.333 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.262 0.515 0.726- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.532 0.639 0.371- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.321 0.126 0.643- 5 1.49
10 0.213 0.259 0.467- 5 1.49
11 0.670 0.254 0.326- 6 1.48
12 0.684 0.358 0.550- 6 1.49
13 0.118 0.492 0.748- 7 1.48
14 0.336 0.543 0.852- 7 1.49
15 0.391 0.673 0.338- 8 1.49
16 0.624 0.705 0.273- 8 1.49
17 0.563 0.689 0.509- 8 1.50
18 0.351 0.694 0.615- 4 0.98
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)
0.467217380 0.244646800 0.473826280
0.553568340 0.475860790 0.363570200
0.330266730 0.379548160 0.661696930
0.267288140 0.643556210 0.623058260
0.328138160 0.249880810 0.561051590
0.598652420 0.332710110 0.429799300
0.262177500 0.514981290 0.725806280
0.532308500 0.638820960 0.370681530
0.320786050 0.125985100 0.642964530
0.213114230 0.259421310 0.466942560
0.670154750 0.253934460 0.326425670
0.683725790 0.358082240 0.549617580
0.117525710 0.491526230 0.748097240
0.336306100 0.542946130 0.851995400
0.391012630 0.673432960 0.338320970
0.623560200 0.704936750 0.273251620
0.563273320 0.688615740 0.508814300
0.351010170 0.693631930 0.615137730
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)
0.46721738 0.24464680 0.47382628
0.55356834 0.47586079 0.36357020
0.33026673 0.37954816 0.66169693
0.26728814 0.64355621 0.62305826
0.32813816 0.24988081 0.56105159
0.59865242 0.33271011 0.42979930
0.26217750 0.51498129 0.72580628
0.53230850 0.63882096 0.37068153
0.32078605 0.12598510 0.64296453
0.21311423 0.25942131 0.46694256
0.67015475 0.25393446 0.32642567
0.68372579 0.35808224 0.54961758
0.11752571 0.49152623 0.74809724
0.33630610 0.54294613 0.85199540
0.39101263 0.67343296 0.33832097
0.62356020 0.70493675 0.27325162
0.56327332 0.68861574 0.50881430
0.35101017 0.69363193 0.61513773
position of ions in cartesian coordinates (Angst):
4.67217380 2.44646800 4.73826280
5.53568340 4.75860790 3.63570200
3.30266730 3.79548160 6.61696930
2.67288140 6.43556210 6.23058260
3.28138160 2.49880810 5.61051590
5.98652420 3.32710110 4.29799300
2.62177500 5.14981290 7.25806280
5.32308500 6.38820960 3.70681530
3.20786050 1.25985100 6.42964530
2.13114230 2.59421310 4.66942560
6.70154750 2.53934460 3.26425670
6.83725790 3.58082240 5.49617580
1.17525710 4.91526230 7.48097240
3.36306100 5.42946130 8.51995400
3.91012630 6.73432960 3.38320970
6.23560200 7.04936750 2.73251620
5.63273320 6.88615740 5.08814300
3.51010170 6.93631930 6.15137730
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1341
Maximum index for augmentation-charges 4060 (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) : 0.3662317E+03 (-0.1429720E+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 = 863.39761902
-Hartree energ DENC = -2658.05528591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86315955
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00467781
eigenvalues EBANDS = -271.69393745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.23169540 eV
energy without entropy = 366.23637321 energy(sigma->0) = 366.23325467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3628802E+03 (-0.3496289E+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 = 863.39761902
-Hartree energ DENC = -2658.05528591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86315955
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00301748
eigenvalues EBANDS = -634.58180851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.35151962 eV
energy without entropy = 3.34850214 energy(sigma->0) = 3.35051379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9903150E+02 (-0.9868639E+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 = 863.39761902
-Hartree energ DENC = -2658.05528591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86315955
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02073876
eigenvalues EBANDS = -733.63102937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67997996 eV
energy without entropy = -95.70071872 energy(sigma->0) = -95.68689288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4513324E+01 (-0.4503574E+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 = 863.39761902
-Hartree energ DENC = -2658.05528591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86315955
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02754905
eigenvalues EBANDS = -738.15116387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19330417 eV
energy without entropy = -100.22085321 energy(sigma->0) = -100.20248718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9034110E-01 (-0.9028826E-01)
number of electron 49.9999968 magnetization
augmentation part 2.6697995 magnetization
Broyden mixing:
rms(total) = 0.22219E+01 rms(broyden)= 0.22209E+01
rms(prec ) = 0.27313E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.39761902
-Hartree energ DENC = -2658.05528591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86315955
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02708271
eigenvalues EBANDS = -738.24103864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28364527 eV
energy without entropy = -100.31072798 energy(sigma->0) = -100.29267284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8601986E+01 (-0.3103387E+01)
number of electron 49.9999972 magnetization
augmentation part 2.1062955 magnetization
Broyden mixing:
rms(total) = 0.11673E+01 rms(broyden)= 0.11669E+01
rms(prec ) = 0.13000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
1.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.39761902
-Hartree energ DENC = -2760.83763912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61979285
PAW double counting = 3106.84455141 -3045.25582579
entropy T*S EENTRO = 0.01864946
eigenvalues EBANDS = -632.10395848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68165945 eV
energy without entropy = -91.70030892 energy(sigma->0) = -91.68787594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8105365E+00 (-0.1818243E+00)
number of electron 49.9999973 magnetization
augmentation part 2.0206502 magnetization
Broyden mixing:
rms(total) = 0.48385E+00 rms(broyden)= 0.48378E+00
rms(prec ) = 0.58953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
1.1370 1.3930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.39761902
-Hartree energ DENC = -2786.80419720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69902331
PAW double counting = 4729.77916903 -4668.29860981
entropy T*S EENTRO = 0.01727604
eigenvalues EBANDS = -607.29655458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87112299 eV
energy without entropy = -90.88839903 energy(sigma->0) = -90.87688167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3789786E+00 (-0.5613395E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0437526 magnetization
Broyden mixing:
rms(total) = 0.16678E+00 rms(broyden)= 0.16677E+00
rms(prec ) = 0.22655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.2069 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.39761902
-Hartree energ DENC = -2801.80565320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94415199
PAW double counting = 5451.22404992 -5389.74593093
entropy T*S EENTRO = 0.01676242
eigenvalues EBANDS = -593.15829478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49214436 eV
energy without entropy = -90.50890678 energy(sigma->0) = -90.49773183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8312091E-01 (-0.1348882E-01)
number of electron 49.9999972 magnetization
augmentation part 2.0469164 magnetization
Broyden mixing:
rms(total) = 0.42725E-01 rms(broyden)= 0.42702E-01
rms(prec ) = 0.84334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5174
2.3695 1.1083 1.1083 1.4836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.39761902
-Hartree energ DENC = -2817.71927699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97059168
PAW double counting = 5760.17264432 -5698.75037206
entropy T*S EENTRO = 0.01645254
eigenvalues EBANDS = -578.13183317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40902345 eV
energy without entropy = -90.42547599 energy(sigma->0) = -90.41450763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5112965E-02 (-0.4485912E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0360076 magnetization
Broyden mixing:
rms(total) = 0.31425E-01 rms(broyden)= 0.31412E-01
rms(prec ) = 0.53440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5419
2.2843 2.2843 0.9086 1.1161 1.1161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.39761902
-Hartree energ DENC = -2826.31657762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33281629
PAW double counting = 5796.30529908 -5734.89698904
entropy T*S EENTRO = 0.01620353
eigenvalues EBANDS = -569.87743293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40391049 eV
energy without entropy = -90.42011401 energy(sigma->0) = -90.40931166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3866822E-02 (-0.6476569E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0380946 magnetization
Broyden mixing:
rms(total) = 0.14111E-01 rms(broyden)= 0.14110E-01
rms(prec ) = 0.32280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5477
2.6766 1.9484 1.0355 1.1587 1.2336 1.2336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.39761902
-Hartree energ DENC = -2827.38713805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28912371
PAW double counting = 5745.24860530 -5683.80841031
entropy T*S EENTRO = 0.01603763
eigenvalues EBANDS = -568.79876581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40777731 eV
energy without entropy = -90.42381494 energy(sigma->0) = -90.41312319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3579865E-02 (-0.6990700E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0426685 magnetization
Broyden mixing:
rms(total) = 0.12799E-01 rms(broyden)= 0.12789E-01
rms(prec ) = 0.22837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5185
2.6403 2.5856 0.9513 1.1259 1.1259 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.39761902
-Hartree energ DENC = -2829.73725545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35661429
PAW double counting = 5742.15781262 -5680.70395396
entropy T*S EENTRO = 0.01584684
eigenvalues EBANDS = -566.53319172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41135717 eV
energy without entropy = -90.42720401 energy(sigma->0) = -90.41663945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2666364E-02 (-0.1480046E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0414598 magnetization
Broyden mixing:
rms(total) = 0.74729E-02 rms(broyden)= 0.74718E-02
rms(prec ) = 0.14445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6551
3.3632 2.5147 2.0730 0.9303 1.0897 1.0897 1.0902 1.0902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.39761902
-Hartree energ DENC = -2830.63072145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34492930
PAW double counting = 5723.49191619 -5662.03596644
entropy T*S EENTRO = 0.01585472
eigenvalues EBANDS = -565.63280606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41402354 eV
energy without entropy = -90.42987826 energy(sigma->0) = -90.41930845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2930553E-02 (-0.1338578E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0400746 magnetization
Broyden mixing:
rms(total) = 0.56844E-02 rms(broyden)= 0.56811E-02
rms(prec ) = 0.90724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7190
4.4109 2.5112 2.3216 1.1388 1.1388 1.0662 0.9029 0.9901 0.9901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.39761902
-Hartree energ DENC = -2832.04789856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37954951
PAW double counting = 5733.55750044 -5672.10235850
entropy T*S EENTRO = 0.01579113
eigenvalues EBANDS = -564.25230833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41695409 eV
energy without entropy = -90.43274522 energy(sigma->0) = -90.42221780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2029715E-02 (-0.3678343E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0390233 magnetization
Broyden mixing:
rms(total) = 0.44389E-02 rms(broyden)= 0.44376E-02
rms(prec ) = 0.65594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7742
5.1456 2.6523 2.3684 1.4407 1.0741 1.0741 1.0706 1.0706 0.9228 0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.39761902
-Hartree energ DENC = -2832.55631139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39259270
PAW double counting = 5737.99307329 -5676.54083599
entropy T*S EENTRO = 0.01573340
eigenvalues EBANDS = -563.75600604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41898381 eV
energy without entropy = -90.43471720 energy(sigma->0) = -90.42422827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1384480E-02 (-0.7363328E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0408692 magnetization
Broyden mixing:
rms(total) = 0.34597E-02 rms(broyden)= 0.34556E-02
rms(prec ) = 0.48141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8845
5.9853 3.0576 2.6081 1.8128 1.0230 1.0230 1.1433 1.1433 1.1080 0.9539
0.8710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.39761902
-Hartree energ DENC = -2832.51087789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37953917
PAW double counting = 5733.05602223 -5671.59948114
entropy T*S EENTRO = 0.01570542
eigenvalues EBANDS = -563.79404629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42036829 eV
energy without entropy = -90.43607370 energy(sigma->0) = -90.42560343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.7619895E-03 (-0.1511177E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0408885 magnetization
Broyden mixing:
rms(total) = 0.21590E-02 rms(broyden)= 0.21586E-02
rms(prec ) = 0.27528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8668
6.5064 3.0780 2.4620 2.1459 1.0221 1.0221 1.1353 1.1353 1.0141 1.0141
0.9987 0.8678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.39761902
-Hartree energ DENC = -2832.56577591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37848052
PAW double counting = 5734.78748503 -5673.33104578
entropy T*S EENTRO = 0.01572378
eigenvalues EBANDS = -563.73876814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42113028 eV
energy without entropy = -90.43685405 energy(sigma->0) = -90.42637154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1978068E-03 (-0.5845243E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0407707 magnetization
Broyden mixing:
rms(total) = 0.11495E-02 rms(broyden)= 0.11489E-02
rms(prec ) = 0.15332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9416
6.8066 3.4504 2.5074 2.5074 1.6980 1.0371 1.0371 1.1614 1.1614 1.0499
1.0499 0.8868 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.39761902
-Hartree energ DENC = -2832.51696666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37543805
PAW double counting = 5734.41935049 -5672.96256405
entropy T*S EENTRO = 0.01571951
eigenvalues EBANDS = -563.78507563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42132808 eV
energy without entropy = -90.43704759 energy(sigma->0) = -90.42656792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2036324E-03 (-0.5061974E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0402713 magnetization
Broyden mixing:
rms(total) = 0.61049E-03 rms(broyden)= 0.60952E-03
rms(prec ) = 0.80120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9355
7.2728 4.0703 2.6526 2.2923 1.7045 1.0177 1.0177 1.1112 1.1112 1.0824
1.0824 0.9744 0.8538 0.8538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.39761902
-Hartree energ DENC = -2832.54651684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37761162
PAW double counting = 5736.60690055 -5675.15081892
entropy T*S EENTRO = 0.01571172
eigenvalues EBANDS = -563.75719006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42153172 eV
energy without entropy = -90.43724343 energy(sigma->0) = -90.42676895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1980882E-04 (-0.3609962E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0402635 magnetization
Broyden mixing:
rms(total) = 0.60744E-03 rms(broyden)= 0.60735E-03
rms(prec ) = 0.75591E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9293
7.4505 4.0936 2.6007 2.1038 2.1038 1.0645 1.0645 1.1870 1.1870 1.1855
1.1855 0.9975 0.9275 0.9275 0.8602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.39761902
-Hartree energ DENC = -2832.54302901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37744166
PAW double counting = 5736.50443337 -5675.04838261
entropy T*S EENTRO = 0.01571527
eigenvalues EBANDS = -563.76050042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42155152 eV
energy without entropy = -90.43726679 energy(sigma->0) = -90.42678995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3748817E-04 (-0.6600194E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0403227 magnetization
Broyden mixing:
rms(total) = 0.44539E-03 rms(broyden)= 0.44526E-03
rms(prec ) = 0.56705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9749
7.6956 4.6282 2.7470 2.7470 2.1298 1.5271 1.0297 1.0297 1.1183 1.1183
1.1131 1.1131 0.9253 0.9253 0.8834 0.8672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.39761902
-Hartree energ DENC = -2832.53780308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37744856
PAW double counting = 5735.65940726 -5674.20342878
entropy T*S EENTRO = 0.01571855
eigenvalues EBANDS = -563.76570174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42158901 eV
energy without entropy = -90.43730756 energy(sigma->0) = -90.42682853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1435606E-04 (-0.3632103E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0403727 magnetization
Broyden mixing:
rms(total) = 0.22726E-03 rms(broyden)= 0.22716E-03
rms(prec ) = 0.28486E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9282
7.7472 4.6868 2.7457 2.7457 2.1078 1.7435 1.0608 1.0608 1.0700 1.0700
1.1126 1.1126 0.9782 0.9782 0.8930 0.8930 0.7730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.39761902
-Hartree energ DENC = -2832.52719796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37689289
PAW double counting = 5735.18907095 -5673.73299327
entropy T*S EENTRO = 0.01571423
eigenvalues EBANDS = -563.77586043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42160337 eV
energy without entropy = -90.43731760 energy(sigma->0) = -90.42684145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1902745E-05 (-0.2769410E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0403727 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.39761902
-Hartree energ DENC = -2832.52395343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37665133
PAW double counting = 5735.21940774 -5673.76325043
entropy T*S EENTRO = 0.01571141
eigenvalues EBANDS = -563.77894211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42160527 eV
energy without entropy = -90.43731668 energy(sigma->0) = -90.42684241
--------------------------------------------------------------------------------------------------------
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 -79.6638 2 -79.7338 3 -79.6652 4 -79.6558 5 -93.1120
6 -93.1102 7 -92.9631 8 -92.8667 9 -39.6519 10 -39.6371
11 -39.6462 12 -39.6362 13 -39.5977 14 -39.6090 15 -39.7576
16 -39.7902 17 -39.9032 18 -43.8591
E-fermi : -5.7900 XC(G=0): -2.6534 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2125 2.00000
2 -24.0195 2.00000
3 -23.6771 2.00000
4 -23.3388 2.00000
5 -14.0864 2.00000
6 -13.4401 2.00000
7 -12.6151 2.00000
8 -11.5909 2.00000
9 -10.5820 2.00000
10 -9.7641 2.00000
11 -9.4495 2.00000
12 -9.3079 2.00000
13 -9.0092 2.00000
14 -8.6202 2.00000
15 -8.4527 2.00000
16 -8.2184 2.00000
17 -7.9131 2.00000
18 -7.7315 2.00000
19 -7.1221 2.00000
20 -6.9375 2.00000
21 -6.7242 2.00000
22 -6.5593 2.00000
23 -6.3486 2.00057
24 -6.2047 2.01251
25 -5.9533 1.98840
26 -0.0023 0.00000
27 0.0119 0.00000
28 0.5445 0.00000
29 0.6322 0.00000
30 0.7249 0.00000
31 1.1310 0.00000
32 1.3744 0.00000
33 1.5121 0.00000
34 1.6351 0.00000
35 1.6803 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2130 2.00000
2 -24.0201 2.00000
3 -23.6775 2.00000
4 -23.3393 2.00000
5 -14.0867 2.00000
6 -13.4404 2.00000
7 -12.6156 2.00000
8 -11.5912 2.00000
9 -10.5816 2.00000
10 -9.7639 2.00000
11 -9.4518 2.00000
12 -9.3085 2.00000
13 -9.0091 2.00000
14 -8.6208 2.00000
15 -8.4525 2.00000
16 -8.2182 2.00000
17 -7.9143 2.00000
18 -7.7320 2.00000
19 -7.1246 2.00000
20 -6.9391 2.00000
21 -6.7249 2.00000
22 -6.5602 2.00000
23 -6.3510 2.00053
24 -6.2000 2.01355
25 -5.9576 1.99836
26 0.0148 0.00000
27 0.1239 0.00000
28 0.5673 0.00000
29 0.6665 0.00000
30 0.7719 0.00000
31 0.9373 0.00000
32 1.2775 0.00000
33 1.4393 0.00000
34 1.6454 0.00000
35 1.6978 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2130 2.00000
2 -24.0201 2.00000
3 -23.6775 2.00000
4 -23.3393 2.00000
5 -14.0863 2.00000
6 -13.4402 2.00000
7 -12.6169 2.00000
8 -11.5916 2.00000
9 -10.5796 2.00000
10 -9.7645 2.00000
11 -9.4497 2.00000
12 -9.3099 2.00000
13 -9.0088 2.00000
14 -8.6193 2.00000
15 -8.4568 2.00000
16 -8.2204 2.00000
17 -7.9166 2.00000
18 -7.7314 2.00000
19 -7.1213 2.00000
20 -6.9391 2.00000
21 -6.7250 2.00000
22 -6.5610 2.00000
23 -6.3458 2.00061
24 -6.2054 2.01236
25 -5.9480 1.97482
26 0.0072 0.00000
27 0.0281 0.00000
28 0.5053 0.00000
29 0.6613 0.00000
30 0.9426 0.00000
31 0.9753 0.00000
32 1.1186 0.00000
33 1.4631 0.00000
34 1.5658 0.00000
35 1.7246 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2131 2.00000
2 -24.0201 2.00000
3 -23.6775 2.00000
4 -23.3392 2.00000
5 -14.0868 2.00000
6 -13.4402 2.00000
7 -12.6155 2.00000
8 -11.5916 2.00000
9 -10.5817 2.00000
10 -9.7647 2.00000
11 -9.4509 2.00000
12 -9.3087 2.00000
13 -9.0084 2.00000
14 -8.6197 2.00000
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16 -8.2195 2.00000
17 -7.9141 2.00000
18 -7.7322 2.00000
19 -7.1240 2.00000
20 -6.9362 2.00000
21 -6.7246 2.00000
22 -6.5597 2.00000
23 -6.3508 2.00054
24 -6.2059 2.01225
25 -5.9544 1.99093
26 0.0139 0.00000
27 0.1385 0.00000
28 0.4762 0.00000
29 0.6875 0.00000
30 0.7672 0.00000
31 1.0028 0.00000
32 1.2245 0.00000
33 1.4221 0.00000
34 1.5896 0.00000
35 1.7047 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2130 2.00000
2 -24.0201 2.00000
3 -23.6776 2.00000
4 -23.3392 2.00000
5 -14.0862 2.00000
6 -13.4401 2.00000
7 -12.6170 2.00000
8 -11.5913 2.00000
9 -10.5789 2.00000
10 -9.7638 2.00000
11 -9.4517 2.00000
12 -9.3101 2.00000
13 -9.0083 2.00000
14 -8.6192 2.00000
15 -8.4563 2.00000
16 -8.2195 2.00000
17 -7.9171 2.00000
18 -7.7313 2.00000
19 -7.1232 2.00000
20 -6.9399 2.00000
21 -6.7247 2.00000
22 -6.5613 2.00000
23 -6.3475 2.00058
24 -6.1998 2.01359
25 -5.9516 1.98411
26 0.0223 0.00000
27 0.1047 0.00000
28 0.5874 0.00000
29 0.7198 0.00000
30 0.8440 0.00000
31 1.0231 0.00000
32 1.1988 0.00000
33 1.2929 0.00000
34 1.5192 0.00000
35 1.5617 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2129 2.00000
2 -24.0200 2.00000
3 -23.6775 2.00000
4 -23.3394 2.00000
5 -14.0864 2.00000
6 -13.4399 2.00000
7 -12.6171 2.00000
8 -11.5917 2.00000
9 -10.5791 2.00000
10 -9.7648 2.00000
11 -9.4507 2.00000
12 -9.3103 2.00000
13 -9.0076 2.00000
14 -8.6182 2.00000
15 -8.4569 2.00000
16 -8.2209 2.00000
17 -7.9171 2.00000
18 -7.7317 2.00000
19 -7.1222 2.00000
20 -6.9371 2.00000
21 -6.7247 2.00000
22 -6.5608 2.00000
23 -6.3473 2.00059
24 -6.2058 2.01229
25 -5.9478 1.97431
26 0.0634 0.00000
27 0.0850 0.00000
28 0.5072 0.00000
29 0.6990 0.00000
30 0.8227 0.00000
31 1.0281 0.00000
32 1.1320 0.00000
33 1.3335 0.00000
34 1.4813 0.00000
35 1.7403 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2128 2.00000
2 -24.0201 2.00000
3 -23.6774 2.00000
4 -23.3394 2.00000
5 -14.0867 2.00000
6 -13.4401 2.00000
7 -12.6157 2.00000
8 -11.5914 2.00000
9 -10.5810 2.00000
10 -9.7641 2.00000
11 -9.4526 2.00000
12 -9.3089 2.00000
13 -9.0078 2.00000
14 -8.6195 2.00000
15 -8.4527 2.00000
16 -8.2187 2.00000
17 -7.9147 2.00000
18 -7.7322 2.00000
19 -7.1257 2.00000
20 -6.9370 2.00000
21 -6.7242 2.00000
22 -6.5602 2.00000
23 -6.3525 2.00051
24 -6.2003 2.01348
25 -5.9577 1.99846
26 0.0252 0.00000
27 0.2203 0.00000
28 0.6100 0.00000
29 0.6770 0.00000
30 0.8256 0.00000
31 0.9771 0.00000
32 1.2004 0.00000
33 1.2795 0.00000
34 1.4267 0.00000
35 1.5695 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2125 2.00000
2 -24.0197 2.00000
3 -23.6771 2.00000
4 -23.3389 2.00000
5 -14.0862 2.00000
6 -13.4397 2.00000
7 -12.6168 2.00000
8 -11.5911 2.00000
9 -10.5782 2.00000
10 -9.7638 2.00000
11 -9.4522 2.00000
12 -9.3102 2.00000
13 -9.0066 2.00000
14 -8.6176 2.00000
15 -8.4560 2.00000
16 -8.2197 2.00000
17 -7.9172 2.00000
18 -7.7311 2.00000
19 -7.1236 2.00000
20 -6.9372 2.00000
21 -6.7237 2.00000
22 -6.5609 2.00000
23 -6.3484 2.00057
24 -6.1996 2.01364
25 -5.9509 1.98244
26 0.0665 0.00000
27 0.1601 0.00000
28 0.5849 0.00000
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30 0.9442 0.00000
31 1.1037 0.00000
32 1.1575 0.00000
33 1.3025 0.00000
34 1.4777 0.00000
35 1.5487 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.675 -16.755 -0.044 -0.021 0.004 0.056 0.026 -0.005
-16.755 20.560 0.056 0.027 -0.005 -0.071 -0.034 0.006
-0.044 0.056 -10.244 0.012 -0.037 12.653 -0.016 0.049
-0.021 0.027 0.012 -10.246 0.061 -0.016 12.656 -0.082
0.004 -0.005 -0.037 0.061 -10.341 0.049 -0.082 12.783
0.056 -0.071 12.653 -0.016 0.049 -15.548 0.021 -0.066
0.026 -0.034 -0.016 12.656 -0.082 0.021 -15.552 0.110
-0.005 0.006 0.049 -0.082 12.783 -0.066 0.110 -15.723
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.155 0.071 -0.013 0.062 0.029 -0.005
0.573 0.140 0.144 0.068 -0.012 0.028 0.013 -0.002
0.155 0.144 2.269 -0.023 0.073 0.280 -0.016 0.051
0.071 0.068 -0.023 2.289 -0.122 -0.016 0.286 -0.084
-0.013 -0.012 0.073 -0.122 2.463 0.051 -0.084 0.413
0.062 0.028 0.280 -0.016 0.051 0.039 -0.005 0.014
0.029 0.013 -0.016 0.286 -0.084 -0.005 0.041 -0.023
-0.005 -0.002 0.051 -0.084 0.413 0.014 -0.023 0.077
------------------------ 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 5.22418 959.80291 -101.63151 -60.87326 -39.55179 -586.37093
Hartree 735.76005 1386.80020 709.98221 -59.73439 -18.83375 -424.20376
E(xc) -204.12821 -203.49519 -204.44384 0.06420 -0.02285 -0.31440
Local -1316.67742 -2900.56679 -1204.75519 128.07096 55.64123 997.90146
n-local 17.18090 16.56282 16.12883 0.43750 -0.75789 -0.21922
augment 6.94008 6.52329 8.25693 -0.58246 0.23646 0.48440
Kinetic 745.05632 723.82194 766.00637 -7.34114 3.10981 12.46310
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1110402 -3.0177499 -2.9231469 0.0414144 -0.1787875 -0.2593499
in kB -4.9844381 -4.8349705 -4.6833997 0.0663533 -0.2864493 -0.4155245
external PRESSURE = -4.8342694 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
-----------------------------------------------------------------------------------------------
-.308E+02 0.181E+03 0.604E+02 0.324E+02 -.199E+03 -.690E+02 -.159E+01 0.181E+02 0.859E+01 -.173E-03 -.118E-03 0.382E-03
-.583E+02 -.416E+02 0.136E+03 0.538E+02 0.371E+02 -.151E+03 0.454E+01 0.452E+01 0.149E+02 0.329E-03 0.259E-03 0.261E-04
0.132E+02 0.488E+02 -.125E+03 0.313E+00 -.496E+02 0.133E+03 -.135E+02 0.816E+00 -.778E+01 -.475E-03 -.339E-03 0.274E-04
0.110E+03 -.159E+03 0.237E+02 -.143E+03 0.164E+03 -.408E+02 0.337E+02 -.520E+01 0.170E+02 -.673E-03 0.578E-03 0.238E-03
0.115E+03 0.132E+03 -.119E+01 -.118E+03 -.134E+03 0.898E+00 0.278E+01 0.222E+01 0.317E+00 -.523E-03 -.427E-03 0.245E-03
-.161E+03 0.634E+02 0.174E+02 0.165E+03 -.646E+02 -.167E+02 -.357E+01 0.118E+01 -.633E+00 0.724E-03 -.800E-03 0.420E-03
0.781E+02 -.253E+02 -.147E+03 -.799E+02 0.267E+02 0.150E+03 0.176E+01 -.155E+01 -.266E+01 -.317E-03 0.723E-03 -.169E-04
-.198E+02 -.144E+03 0.430E+02 0.193E+02 0.147E+03 -.431E+02 0.590E+00 -.337E+01 0.974E-01 -.171E-03 0.131E-02 0.462E-04
0.113E+02 0.429E+02 -.249E+02 -.115E+02 -.456E+02 0.267E+02 0.159E+00 0.265E+01 -.176E+01 -.615E-04 -.541E-04 0.232E-04
0.441E+02 0.127E+02 0.284E+02 -.466E+02 -.125E+02 -.304E+02 0.243E+01 -.196E+00 0.201E+01 -.217E-04 -.464E-04 0.885E-04
-.333E+02 0.279E+02 0.324E+02 0.349E+02 -.296E+02 -.347E+02 -.154E+01 0.171E+01 0.225E+01 0.577E-04 -.807E-04 -.135E-04
-.418E+02 0.108E+01 -.315E+02 0.436E+02 -.532E+00 0.340E+02 -.179E+01 -.519E+00 -.253E+01 0.659E-04 -.296E-04 0.574E-04
0.481E+02 0.310E+01 -.205E+02 -.513E+02 -.361E+01 0.210E+02 0.314E+01 0.486E+00 -.481E+00 -.258E-05 0.356E-04 0.185E-04
-.122E+02 -.117E+02 -.465E+02 0.137E+02 0.123E+02 0.492E+02 -.155E+01 -.576E+00 -.268E+01 -.317E-04 0.547E-04 0.304E-04
0.298E+02 -.234E+02 0.229E+02 -.327E+02 0.241E+02 -.236E+02 0.299E+01 -.726E+00 0.677E+00 0.335E-04 0.864E-04 0.127E-04
-.250E+02 -.268E+02 0.281E+02 0.269E+02 0.282E+02 -.301E+02 -.191E+01 -.139E+01 0.206E+01 -.330E-04 0.782E-04 -.572E-05
-.206E+02 -.288E+02 -.246E+02 0.213E+02 0.298E+02 0.274E+02 -.690E+00 -.999E+00 -.273E+01 -.361E-04 0.809E-04 0.466E-05
-.655E+02 -.659E+02 0.181E+01 0.720E+02 0.700E+02 -.261E+01 -.677E+01 -.429E+01 0.811E+00 -.383E-03 -.121E-03 0.690E-04
-----------------------------------------------------------------------------------------------
-.192E+02 -.129E+02 -.274E+02 -.711E-13 0.995E-13 -.568E-13 0.192E+02 0.129E+02 0.274E+02 -.169E-02 0.119E-02 0.165E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67217 2.44647 4.73826 -0.017731 0.011438 0.022224
5.53568 4.75861 3.63570 0.003359 0.001439 -0.017020
3.30267 3.79548 6.61697 0.021197 -0.011278 -0.007354
2.67288 6.43556 6.23058 0.365008 0.333784 -0.094258
3.28138 2.49881 5.61052 -0.016074 0.021469 0.026463
5.98652 3.32710 4.29799 -0.007439 -0.000577 -0.016627
2.62177 5.14981 7.25806 -0.057306 -0.164126 0.112802
5.32308 6.38821 3.70682 0.005282 -0.000898 -0.014698
3.20786 1.25985 6.42965 0.014528 -0.007254 -0.002339
2.13114 2.59421 4.66943 -0.010698 0.012990 -0.000470
6.70155 2.53934 3.26426 0.015720 0.006117 -0.016878
6.83726 3.58082 5.49618 -0.009083 0.025664 -0.005751
1.17526 4.91526 7.48097 -0.058828 -0.025413 0.024613
3.36306 5.42946 8.51995 0.010696 0.013718 -0.022718
3.91013 6.73433 3.38321 0.014221 -0.038006 -0.015501
6.23560 7.04937 2.73252 0.028425 0.003559 0.015837
5.63273 6.88616 5.08814 -0.007516 0.009356 0.000222
3.51010 6.93632 6.15138 -0.293761 -0.191982 0.011454
-----------------------------------------------------------------------------------
total drift: 0.008802 0.017926 0.001005
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4216052708 eV
energy without entropy= -90.4373166826 energy(sigma->0) = -90.42684241
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.215
2 1.232 2.978 0.005 4.215
3 1.234 2.977 0.004 4.216
4 1.246 2.942 0.010 4.198
5 0.671 0.957 0.307 1.935
6 0.671 0.957 0.308 1.936
7 0.674 0.965 0.303 1.943
8 0.686 0.978 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 160.058
User time (sec): 159.082
System time (sec): 0.976
Elapsed time (sec): 160.610
Maximum memory used (kb): 889428.
Average memory used (kb): N/A
Minor page faults: 153657
Major page faults: 0
Voluntary context switches: 4308