iterations/neb0_image04_iter28_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 21:46:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.228 0.483- 5 1.63 6 1.66
2 0.534 0.479 0.394- 6 1.68 8 1.70
3 0.333 0.377 0.659- 7 1.62 5 1.65
4 0.331 0.623 0.579- 18 1.02 7 1.66
5 0.333 0.237 0.572- 10 1.49 9 1.50 1 1.63 3 1.65
6 0.593 0.328 0.436- 12 1.52 11 1.52 1 1.66 2 1.68
7 0.277 0.524 0.701- 14 1.45 13 1.45 3 1.62 4 1.66
8 0.509 0.647 0.404- 17 1.47 15 1.50 16 1.50 2 1.70
9 0.330 0.117 0.662- 5 1.50
10 0.216 0.234 0.481- 5 1.49
11 0.663 0.246 0.329- 6 1.52
12 0.692 0.331 0.551- 6 1.52
13 0.132 0.519 0.706- 7 1.45
14 0.340 0.559 0.826- 7 1.45
15 0.389 0.736 0.399- 8 1.50
16 0.568 0.689 0.272- 8 1.50
17 0.584 0.680 0.527- 8 1.47
18 0.315 0.719 0.550- 4 1.02
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)
0.469472960 0.227764690 0.483466620
0.533798470 0.479192830 0.394135940
0.332533760 0.377154050 0.658748530
0.330894560 0.622574460 0.578727120
0.333012680 0.236602970 0.572353440
0.593361290 0.328380060 0.436293740
0.277434190 0.523716400 0.700504210
0.509462590 0.647405990 0.404399610
0.330181210 0.116675410 0.662047580
0.215936250 0.233814080 0.480848580
0.663285350 0.246302780 0.328522050
0.691762270 0.331189580 0.551498270
0.132395640 0.518851950 0.705568390
0.340060920 0.558721950 0.826205360
0.389126550 0.736409900 0.399234280
0.567692630 0.688963700 0.272111450
0.584282630 0.679814310 0.526556630
0.315392180 0.718982850 0.549836210
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)
0.46947296 0.22776469 0.48346662
0.53379847 0.47919283 0.39413594
0.33253376 0.37715405 0.65874853
0.33089456 0.62257446 0.57872712
0.33301268 0.23660297 0.57235344
0.59336129 0.32838006 0.43629374
0.27743419 0.52371640 0.70050421
0.50946259 0.64740599 0.40439961
0.33018121 0.11667541 0.66204758
0.21593625 0.23381408 0.48084858
0.66328535 0.24630278 0.32852205
0.69176227 0.33118958 0.55149827
0.13239564 0.51885195 0.70556839
0.34006092 0.55872195 0.82620536
0.38912655 0.73640990 0.39923428
0.56769263 0.68896370 0.27211145
0.58428263 0.67981431 0.52655663
0.31539218 0.71898285 0.54983621
position of ions in cartesian coordinates (Angst):
4.69472960 2.27764690 4.83466620
5.33798470 4.79192830 3.94135940
3.32533760 3.77154050 6.58748530
3.30894560 6.22574460 5.78727120
3.33012680 2.36602970 5.72353440
5.93361290 3.28380060 4.36293740
2.77434190 5.23716400 7.00504210
5.09462590 6.47405990 4.04399610
3.30181210 1.16675410 6.62047580
2.15936250 2.33814080 4.80848580
6.63285350 2.46302780 3.28522050
6.91762270 3.31189580 5.51498270
1.32395640 5.18851950 7.05568390
3.40060920 5.58721950 8.26205360
3.89126550 7.36409900 3.99234280
5.67692630 6.88963700 2.72111450
5.84282630 6.79814310 5.26556630
3.15392180 7.18982850 5.49836210
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4064 (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) : 0.3675602E+03 (-0.1429437E+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 = 1019.21861011
-Hartree energ DENC = -2816.97383490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04917003
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01888667
eigenvalues EBANDS = -267.43964949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.56022707 eV
energy without entropy = 367.57911374 energy(sigma->0) = 367.56652262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3627337E+03 (-0.3509764E+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 = 1019.21861011
-Hartree energ DENC = -2816.97383490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04917003
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00647868
eigenvalues EBANDS = -630.19866842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.82657347 eV
energy without entropy = 4.82009480 energy(sigma->0) = 4.82441392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9939820E+02 (-0.9901666E+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 = 1019.21861011
-Hartree energ DENC = -2816.97383490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04917003
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02168415
eigenvalues EBANDS = -729.61207504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.57162766 eV
energy without entropy = -94.59331182 energy(sigma->0) = -94.57885572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4497157E+01 (-0.4485453E+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 = 1019.21861011
-Hartree energ DENC = -2816.97383490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04917003
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02650443
eigenvalues EBANDS = -734.11405256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.06878491 eV
energy without entropy = -99.09528933 energy(sigma->0) = -99.07761972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8821052E-01 (-0.8817271E-01)
number of electron 50.0000059 magnetization
augmentation part 2.6654896 magnetization
Broyden mixing:
rms(total) = 0.21953E+01 rms(broyden)= 0.21943E+01
rms(prec ) = 0.27079E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.21861011
-Hartree energ DENC = -2816.97383490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04917003
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02645021
eigenvalues EBANDS = -734.20220886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.15699543 eV
energy without entropy = -99.18344564 energy(sigma->0) = -99.16581217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8468915E+01 (-0.3001811E+01)
number of electron 50.0000052 magnetization
augmentation part 2.1036707 magnetization
Broyden mixing:
rms(total) = 0.11404E+01 rms(broyden)= 0.11400E+01
rms(prec ) = 0.12785E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1643
1.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.21861011
-Hartree energ DENC = -2918.62795571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64258429
PAW double counting = 3058.46533639 -2996.84308954
entropy T*S EENTRO = 0.02049707
eigenvalues EBANDS = -629.19921459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68808079 eV
energy without entropy = -90.70857786 energy(sigma->0) = -90.69491315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8586208E+00 (-0.1661904E+00)
number of electron 50.0000051 magnetization
augmentation part 2.0216620 magnetization
Broyden mixing:
rms(total) = 0.47926E+00 rms(broyden)= 0.47920E+00
rms(prec ) = 0.59030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
1.1176 1.4262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.21861011
-Hartree energ DENC = -2943.61371828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.63044963
PAW double counting = 4591.41384388 -4529.89500390
entropy T*S EENTRO = 0.01807968
eigenvalues EBANDS = -605.23687228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.82945997 eV
energy without entropy = -89.84753965 energy(sigma->0) = -89.83548653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4057976E+00 (-0.6368361E-01)
number of electron 50.0000051 magnetization
augmentation part 2.0441747 magnetization
Broyden mixing:
rms(total) = 0.16095E+00 rms(broyden)= 0.16093E+00
rms(prec ) = 0.22603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4519
2.1540 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.21861011
-Hartree energ DENC = -2959.38142237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89753798
PAW double counting = 5295.38278278 -5233.86889969
entropy T*S EENTRO = 0.01848774
eigenvalues EBANDS = -590.32591012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.42366239 eV
energy without entropy = -89.44215013 energy(sigma->0) = -89.42982497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8973239E-01 (-0.1292101E-01)
number of electron 50.0000051 magnetization
augmentation part 2.0451938 magnetization
Broyden mixing:
rms(total) = 0.45072E-01 rms(broyden)= 0.45051E-01
rms(prec ) = 0.92224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4799
2.3527 1.0863 1.0863 1.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.21861011
-Hartree energ DENC = -2975.35252040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87306293
PAW double counting = 5549.20914991 -5487.75311658
entropy T*S EENTRO = 0.01725767
eigenvalues EBANDS = -575.18152483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.33393001 eV
energy without entropy = -89.35118768 energy(sigma->0) = -89.33968256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) : 0.1004698E-01 (-0.4124516E-02)
number of electron 50.0000051 magnetization
augmentation part 2.0356012 magnetization
Broyden mixing:
rms(total) = 0.32436E-01 rms(broyden)= 0.32424E-01
rms(prec ) = 0.59809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5697
2.3212 2.3212 0.9413 1.1325 1.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.21861011
-Hartree energ DENC = -2983.81744721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22550707
PAW double counting = 5582.44800573 -5521.00387713
entropy T*S EENTRO = 0.01596829
eigenvalues EBANDS = -567.04580108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32388303 eV
energy without entropy = -89.33985131 energy(sigma->0) = -89.32920579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.3888832E-02 (-0.1133194E-02)
number of electron 50.0000051 magnetization
augmentation part 2.0416391 magnetization
Broyden mixing:
rms(total) = 0.14085E-01 rms(broyden)= 0.14077E-01
rms(prec ) = 0.33847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5295
2.5440 2.3824 1.0038 1.0038 1.1213 1.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.21861011
-Hartree energ DENC = -2985.93323175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18477793
PAW double counting = 5512.86164648 -5451.37538278
entropy T*S EENTRO = 0.01566667
eigenvalues EBANDS = -564.93500971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32777186 eV
energy without entropy = -89.34343853 energy(sigma->0) = -89.33299408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1507524E-02 (-0.2857408E-03)
number of electron 50.0000051 magnetization
augmentation part 2.0405360 magnetization
Broyden mixing:
rms(total) = 0.12035E-01 rms(broyden)= 0.12033E-01
rms(prec ) = 0.24456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6260
3.0373 2.5502 0.9307 1.2897 1.2897 1.1421 1.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.21861011
-Hartree energ DENC = -2988.56203419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27519875
PAW double counting = 5522.86616440 -5461.37845333
entropy T*S EENTRO = 0.01537757
eigenvalues EBANDS = -562.39929389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32927938 eV
energy without entropy = -89.34465695 energy(sigma->0) = -89.33440524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 751
total energy-change (2. order) :-0.5032538E-02 (-0.4173796E-03)
number of electron 50.0000051 magnetization
augmentation part 2.0388326 magnetization
Broyden mixing:
rms(total) = 0.91166E-02 rms(broyden)= 0.91109E-02
rms(prec ) = 0.15010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6705
3.5056 2.3481 2.3481 0.9425 1.1315 1.1315 0.9782 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.21861011
-Hartree energ DENC = -2990.63239003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30008587
PAW double counting = 5519.96712801 -5458.47196364
entropy T*S EENTRO = 0.01497747
eigenvalues EBANDS = -560.36591091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.33431192 eV
energy without entropy = -89.34928940 energy(sigma->0) = -89.33930441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.2377778E-02 (-0.8684356E-04)
number of electron 50.0000051 magnetization
augmentation part 2.0384448 magnetization
Broyden mixing:
rms(total) = 0.58784E-02 rms(broyden)= 0.58778E-02
rms(prec ) = 0.96247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6569
3.9368 2.4224 2.4224 1.0208 1.0208 1.1460 1.1460 0.9549 0.8423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.21861011
-Hartree energ DENC = -2991.45856845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32347563
PAW double counting = 5527.32052364 -5465.82566298
entropy T*S EENTRO = 0.01499528
eigenvalues EBANDS = -559.56521413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.33668970 eV
energy without entropy = -89.35168498 energy(sigma->0) = -89.34168813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 678
total energy-change (2. order) :-0.2569300E-02 (-0.1349595E-03)
number of electron 50.0000051 magnetization
augmentation part 2.0391502 magnetization
Broyden mixing:
rms(total) = 0.44967E-02 rms(broyden)= 0.44916E-02
rms(prec ) = 0.69635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7733
5.2179 2.7323 2.1860 1.3853 0.9262 1.0651 1.1112 1.1112 0.9987 0.9987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.21861011
-Hartree energ DENC = -2991.56812903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31094461
PAW double counting = 5520.83955677 -5459.34395329
entropy T*S EENTRO = 0.01504835
eigenvalues EBANDS = -559.44648771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.33925900 eV
energy without entropy = -89.35430735 energy(sigma->0) = -89.34427512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 810
total energy-change (2. order) :-0.1249677E-02 (-0.2236124E-04)
number of electron 50.0000051 magnetization
augmentation part 2.0390434 magnetization
Broyden mixing:
rms(total) = 0.23311E-02 rms(broyden)= 0.23305E-02
rms(prec ) = 0.38481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7702
5.6468 2.6760 2.3976 1.4090 0.9046 1.0872 1.0872 1.1148 1.1148 1.0170
1.0170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.21861011
-Hartree energ DENC = -2991.68165140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30709532
PAW double counting = 5520.28917320 -5458.79345815
entropy T*S EENTRO = 0.01500410
eigenvalues EBANDS = -559.33043306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34050868 eV
energy without entropy = -89.35551278 energy(sigma->0) = -89.34551004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1037030E-02 (-0.1699499E-04)
number of electron 50.0000051 magnetization
augmentation part 2.0388790 magnetization
Broyden mixing:
rms(total) = 0.10327E-02 rms(broyden)= 0.10310E-02
rms(prec ) = 0.19252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9150
6.7114 3.1717 2.5290 2.1379 0.9935 0.9935 0.9558 0.9558 1.1577 1.1577
1.1077 1.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.21861011
-Hartree energ DENC = -2991.78592856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30893744
PAW double counting = 5522.42230240 -5460.92744642
entropy T*S EENTRO = 0.01500725
eigenvalues EBANDS = -559.22817912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34154571 eV
energy without entropy = -89.35655296 energy(sigma->0) = -89.34654812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.5786520E-03 (-0.7073009E-05)
number of electron 50.0000051 magnetization
augmentation part 2.0390687 magnetization
Broyden mixing:
rms(total) = 0.11215E-02 rms(broyden)= 0.11210E-02
rms(prec ) = 0.15347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9191
7.0683 3.6222 2.5717 2.1308 1.2938 1.1168 1.1168 0.9296 0.9296 1.0085
1.0085 1.0759 1.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.21861011
-Hartree energ DENC = -2991.72053633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30330698
PAW double counting = 5521.96453645 -5460.46948674
entropy T*S EENTRO = 0.01501346
eigenvalues EBANDS = -559.28871948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34212436 eV
energy without entropy = -89.35713782 energy(sigma->0) = -89.34712885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1378347E-03 (-0.1134484E-05)
number of electron 50.0000051 magnetization
augmentation part 2.0390642 magnetization
Broyden mixing:
rms(total) = 0.47987E-03 rms(broyden)= 0.47971E-03
rms(prec ) = 0.71101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9507
7.2699 3.9091 2.5465 2.4038 1.7522 1.0280 1.0280 1.1375 1.1375 1.0990
1.0990 1.0326 0.9336 0.9336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.21861011
-Hartree energ DENC = -2991.71804978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30312418
PAW double counting = 5522.10022260 -5460.60516635
entropy T*S EENTRO = 0.01501455
eigenvalues EBANDS = -559.29116870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34226219 eV
energy without entropy = -89.35727675 energy(sigma->0) = -89.34726704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 551
total energy-change (2. order) :-0.1349717E-03 (-0.3754385E-05)
number of electron 50.0000051 magnetization
augmentation part 2.0389783 magnetization
Broyden mixing:
rms(total) = 0.77037E-03 rms(broyden)= 0.76978E-03
rms(prec ) = 0.98237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9306
7.4834 4.2021 2.6416 2.4393 1.8846 1.0599 1.0599 1.0107 1.0107 1.1263
1.1263 1.1813 0.9037 0.9148 0.9148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.21861011
-Hartree energ DENC = -2991.70560310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30299077
PAW double counting = 5522.20311290 -5460.70814767
entropy T*S EENTRO = 0.01501601
eigenvalues EBANDS = -559.30352737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34239717 eV
energy without entropy = -89.35741317 energy(sigma->0) = -89.34740250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.1594325E-04 (-0.2768108E-06)
number of electron 50.0000051 magnetization
augmentation part 2.0389771 magnetization
Broyden mixing:
rms(total) = 0.41437E-03 rms(broyden)= 0.41430E-03
rms(prec ) = 0.52759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9205
7.6287 4.3638 2.6370 2.5913 1.9724 1.1183 1.1183 1.0078 1.0078 1.2058
1.1090 1.1090 0.9287 0.9287 1.0004 1.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.21861011
-Hartree energ DENC = -2991.70746644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30311721
PAW double counting = 5522.29679775 -5460.80188196
entropy T*S EENTRO = 0.01501780
eigenvalues EBANDS = -559.30175878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34241311 eV
energy without entropy = -89.35743091 energy(sigma->0) = -89.34741904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.1724073E-04 (-0.6045914E-06)
number of electron 50.0000051 magnetization
augmentation part 2.0389976 magnetization
Broyden mixing:
rms(total) = 0.14018E-03 rms(broyden)= 0.13955E-03
rms(prec ) = 0.18983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9294
7.7624 4.6926 2.8112 2.5811 2.0057 1.5601 1.1265 1.1265 1.0038 1.0038
1.1213 1.1213 1.0332 1.0332 0.9155 0.9507 0.9507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.21861011
-Hartree energ DENC = -2991.70531356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30301639
PAW double counting = 5522.16672375 -5460.67178907
entropy T*S EENTRO = 0.01502058
eigenvalues EBANDS = -559.30384974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34243035 eV
energy without entropy = -89.35745093 energy(sigma->0) = -89.34743721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.8060943E-05 (-0.1134779E-06)
number of electron 50.0000051 magnetization
augmentation part 2.0389976 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.21861011
-Hartree energ DENC = -2991.70329305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30290735
PAW double counting = 5522.02399107 -5460.52901560
entropy T*S EENTRO = 0.01502017
eigenvalues EBANDS = -559.30580964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34243841 eV
energy without entropy = -89.35745858 energy(sigma->0) = -89.34744513
--------------------------------------------------------------------------------------------------------
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 -79.4891 2 -79.3526 3 -79.7384 4 -79.9788 5 -93.0860
6 -93.1421 7 -93.1231 8 -92.7879 9 -39.6444 10 -39.5795
11 -39.4241 12 -39.3564 13 -39.9488 14 -39.9214 15 -39.8087
16 -39.0356 17 -39.5397 18 -43.8061
E-fermi : -5.4899 XC(G=0): -2.6213 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3110 2.00000
2 -23.8574 2.00000
3 -23.4606 2.00000
4 -23.0010 2.00000
5 -14.2449 2.00000
6 -13.3112 2.00000
7 -12.8499 2.00000
8 -11.4966 2.00000
9 -10.4878 2.00000
10 -10.1101 2.00000
11 -9.3941 2.00000
12 -9.2778 2.00000
13 -8.7468 2.00000
14 -8.6912 2.00000
15 -8.3156 2.00000
16 -8.1541 2.00000
17 -7.8768 2.00000
18 -7.2519 2.00000
19 -7.1514 2.00000
20 -6.9570 2.00000
21 -6.8377 2.00000
22 -6.1936 2.00001
23 -6.1015 2.00013
24 -5.9083 2.01174
25 -5.6541 1.99061
26 -0.3855 -0.00000
27 0.0426 0.00000
28 0.3471 0.00000
29 0.6465 0.00000
30 0.7619 0.00000
31 1.1444 0.00000
32 1.3692 0.00000
33 1.4496 0.00000
34 1.6490 0.00000
35 1.6762 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3114 2.00000
2 -23.8581 2.00000
3 -23.4610 2.00000
4 -23.0015 2.00000
5 -14.2451 2.00000
6 -13.3115 2.00000
7 -12.8503 2.00000
8 -11.4972 2.00000
9 -10.4865 2.00000
10 -10.1111 2.00000
11 -9.3948 2.00000
12 -9.2793 2.00000
13 -8.7466 2.00000
14 -8.6910 2.00000
15 -8.3160 2.00000
16 -8.1547 2.00000
17 -7.8780 2.00000
18 -7.2526 2.00000
19 -7.1527 2.00000
20 -6.9588 2.00000
21 -6.8392 2.00000
22 -6.1921 2.00001
23 -6.1015 2.00013
24 -5.9096 2.01148
25 -5.6575 1.99843
26 -0.3606 -0.00000
27 0.1404 0.00000
28 0.3986 0.00000
29 0.6475 0.00000
30 0.7109 0.00000
31 0.9713 0.00000
32 1.1322 0.00000
33 1.4920 0.00000
34 1.6310 0.00000
35 1.7080 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3114 2.00000
2 -23.8579 2.00000
3 -23.4611 2.00000
4 -23.0015 2.00000
5 -14.2440 2.00000
6 -13.3120 2.00000
7 -12.8527 2.00000
8 -11.4962 2.00000
9 -10.4825 2.00000
10 -10.1106 2.00000
11 -9.3960 2.00000
12 -9.2863 2.00000
13 -8.7474 2.00000
14 -8.6893 2.00000
15 -8.3187 2.00000
16 -8.1559 2.00000
17 -7.8766 2.00000
18 -7.2535 2.00000
19 -7.1443 2.00000
20 -6.9561 2.00000
21 -6.8349 2.00000
22 -6.1942 2.00001
23 -6.1011 2.00014
24 -5.9177 2.00994
25 -5.6491 1.97807
26 -0.3723 -0.00000
27 0.0282 0.00000
28 0.3074 0.00000
29 0.6413 0.00000
30 0.8967 0.00000
31 0.9715 0.00000
32 1.2459 0.00000
33 1.4498 0.00000
34 1.5304 0.00000
35 1.7235 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3115 2.00000
2 -23.8579 2.00000
3 -23.4610 2.00000
4 -23.0015 2.00000
5 -14.2452 2.00000
6 -13.3113 2.00000
7 -12.8503 2.00000
8 -11.4973 2.00000
9 -10.4874 2.00000
10 -10.1107 2.00000
11 -9.3947 2.00000
12 -9.2780 2.00000
13 -8.7476 2.00000
14 -8.6922 2.00000
15 -8.3159 2.00000
16 -8.1543 2.00000
17 -7.8783 2.00000
18 -7.2522 2.00000
19 -7.1524 2.00000
20 -6.9579 2.00000
21 -6.8379 2.00000
22 -6.1962 2.00001
23 -6.1021 2.00013
24 -5.9066 2.01209
25 -5.6555 1.99380
26 -0.3820 -0.00000
27 0.1181 0.00000
28 0.3939 0.00000
29 0.5824 0.00000
30 0.8120 0.00000
31 1.0980 0.00000
32 1.1877 0.00000
33 1.3876 0.00000
34 1.5203 0.00000
35 1.7503 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3114 2.00000
2 -23.8579 2.00000
3 -23.4609 2.00000
4 -23.0015 2.00000
5 -14.2440 2.00000
6 -13.3121 2.00000
7 -12.8527 2.00000
8 -11.4964 2.00000
9 -10.4810 2.00000
10 -10.1110 2.00000
11 -9.3963 2.00000
12 -9.2873 2.00000
13 -8.7467 2.00000
14 -8.6884 2.00000
15 -8.3184 2.00000
16 -8.1560 2.00000
17 -7.8773 2.00000
18 -7.2531 2.00000
19 -7.1445 2.00000
20 -6.9570 2.00000
21 -6.8360 2.00000
22 -6.1919 2.00001
23 -6.1005 2.00014
24 -5.9185 2.00981
25 -5.6521 1.98562
26 -0.3595 -0.00000
27 0.1073 0.00000
28 0.4070 0.00000
29 0.5658 0.00000
30 0.8618 0.00000
31 1.1164 0.00000
32 1.1295 0.00000
33 1.2611 0.00000
34 1.4648 0.00000
35 1.6364 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3113 2.00000
2 -23.8580 2.00000
3 -23.4611 2.00000
4 -23.0015 2.00000
5 -14.2440 2.00000
6 -13.3120 2.00000
7 -12.8527 2.00000
8 -11.4963 2.00000
9 -10.4820 2.00000
10 -10.1107 2.00000
11 -9.3962 2.00000
12 -9.2861 2.00000
13 -8.7476 2.00000
14 -8.6898 2.00000
15 -8.3185 2.00000
16 -8.1555 2.00000
17 -7.8772 2.00000
18 -7.2528 2.00000
19 -7.1445 2.00000
20 -6.9560 2.00000
21 -6.8345 2.00000
22 -6.1961 2.00001
23 -6.1011 2.00014
24 -5.9155 2.01033
25 -5.6497 1.97969
26 -0.3761 -0.00000
27 0.0489 0.00000
28 0.4015 0.00000
29 0.6791 0.00000
30 0.8776 0.00000
31 0.9658 0.00000
32 1.2466 0.00000
33 1.3465 0.00000
34 1.4485 0.00000
35 1.5677 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3114 2.00000
2 -23.8579 2.00000
3 -23.4610 2.00000
4 -23.0015 2.00000
5 -14.2452 2.00000
6 -13.3114 2.00000
7 -12.8503 2.00000
8 -11.4974 2.00000
9 -10.4860 2.00000
10 -10.1112 2.00000
11 -9.3951 2.00000
12 -9.2790 2.00000
13 -8.7468 2.00000
14 -8.6912 2.00000
15 -8.3158 2.00000
16 -8.1543 2.00000
17 -7.8788 2.00000
18 -7.2520 2.00000
19 -7.1526 2.00000
20 -6.9588 2.00000
21 -6.8389 2.00000
22 -6.1940 2.00001
23 -6.1013 2.00014
24 -5.9075 2.01190
25 -5.6582 1.99994
26 -0.3624 -0.00000
27 0.1759 0.00000
28 0.4538 0.00000
29 0.6244 0.00000
30 0.8657 0.00000
31 0.9467 0.00000
32 1.1653 0.00000
33 1.3235 0.00000
34 1.5302 0.00000
35 1.6501 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3110 2.00000
2 -23.8576 2.00000
3 -23.4606 2.00000
4 -23.0011 2.00000
5 -14.2438 2.00000
6 -13.3118 2.00000
7 -12.8524 2.00000
8 -11.4961 2.00000
9 -10.4803 2.00000
10 -10.1107 2.00000
11 -9.3963 2.00000
12 -9.2868 2.00000
13 -8.7467 2.00000
14 -8.6884 2.00000
15 -8.3179 2.00000
16 -8.1553 2.00000
17 -7.8775 2.00000
18 -7.2520 2.00000
19 -7.1439 2.00000
20 -6.9563 2.00000
21 -6.8351 2.00000
22 -6.1934 2.00001
23 -6.0997 2.00014
24 -5.9160 2.01024
25 -5.6519 1.98515
26 -0.3632 -0.00000
27 0.1159 0.00000
28 0.4497 0.00000
29 0.5906 0.00000
30 0.9843 0.00000
31 1.0943 0.00000
32 1.2303 0.00000
33 1.2630 0.00000
34 1.3977 0.00000
35 1.6216 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
13.645 -16.717 -0.050 -0.022 0.012 0.062 0.028 -0.015
-16.717 20.510 0.063 0.028 -0.015 -0.080 -0.036 0.019
-0.050 0.063 -10.217 0.013 -0.036 12.615 -0.018 0.049
-0.022 0.028 0.013 -10.215 0.062 -0.018 12.613 -0.083
0.012 -0.015 -0.036 0.062 -10.296 0.049 -0.083 12.721
0.062 -0.080 12.615 -0.018 0.049 -15.495 0.024 -0.066
0.028 -0.036 -0.018 12.613 -0.083 0.024 -15.491 0.112
-0.015 0.019 0.049 -0.083 12.721 -0.066 0.112 -15.636
total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.170 0.079 -0.044 0.069 0.032 -0.017
0.567 0.140 0.163 0.071 -0.036 0.032 0.014 -0.007
0.170 0.163 2.269 -0.021 0.064 0.289 -0.017 0.050
0.079 0.071 -0.021 2.287 -0.121 -0.017 0.289 -0.085
-0.044 -0.036 0.064 -0.121 2.440 0.050 -0.085 0.398
0.069 0.032 0.289 -0.017 0.050 0.041 -0.005 0.014
0.032 0.014 -0.017 0.289 -0.085 -0.005 0.042 -0.024
-0.017 -0.007 0.050 -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 -70.67058 1259.56449 -169.67740 -106.81176 -79.39439 -682.08169
Hartree 706.48802 1633.53036 651.69000 -59.73532 -44.95204 -480.60928
E(xc) -204.14198 -202.89684 -204.11921 -0.05738 -0.23774 -0.59145
Local -1225.47826 -3433.28019 -1077.51212 161.49869 118.40266 1148.04546
n-local 15.81034 14.92175 15.84496 -3.03957 0.50404 1.42803
augment 8.01271 5.83367 8.17727 0.70649 0.31029 0.47212
Kinetic 761.20928 704.92480 766.45699 10.55793 6.42233 12.24555
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.2374187 -9.8689125 -1.6064565 3.1190858 1.0551580 -1.0912674
in kB -1.9825642 -15.8117478 -2.5738282 4.9973286 1.6905502 -1.7484038
external PRESSURE = -6.7893801 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
-----------------------------------------------------------------------------------------------
-.451E+02 0.195E+03 0.651E+02 0.500E+02 -.215E+03 -.742E+02 -.449E+01 0.206E+02 0.893E+01 0.269E-03 -.511E-03 -.239E-03
-.682E+02 -.365E+02 0.140E+03 0.634E+02 0.357E+02 -.150E+03 0.458E+01 0.417E+00 0.101E+02 0.289E-03 0.844E-04 -.961E-05
0.422E+02 0.637E+02 -.149E+03 -.307E+02 -.667E+02 0.157E+03 -.114E+02 0.226E+01 -.794E+01 -.183E-03 -.324E-04 -.163E-03
0.598E+02 -.137E+03 -.309E+01 -.447E+02 0.121E+03 -.104E+02 -.154E+02 0.170E+02 0.131E+02 0.410E-03 0.810E-04 -.230E-03
0.118E+03 0.140E+03 -.228E+02 -.120E+03 -.142E+03 0.212E+02 0.184E+01 0.261E+01 0.171E+01 -.139E-03 -.314E-03 -.112E-03
-.166E+03 0.522E+02 0.454E+02 0.170E+03 -.555E+02 -.435E+02 -.402E+01 0.344E+01 -.176E+01 0.343E-03 -.349E-03 -.414E-04
0.108E+03 -.625E+02 -.151E+03 -.110E+03 0.625E+02 0.155E+03 0.238E+01 0.663E-01 -.389E+01 0.114E-04 0.420E-03 -.189E-03
-.334E+02 -.132E+03 0.620E+02 0.390E+02 0.139E+03 -.630E+02 -.445E+01 -.791E+01 0.352E+00 -.397E-04 0.524E-03 0.146E-04
0.104E+02 0.407E+02 -.291E+02 -.104E+02 -.430E+02 0.310E+02 0.468E-01 0.251E+01 -.184E+01 -.322E-04 -.840E-04 -.270E-04
0.456E+02 0.166E+02 0.263E+02 -.482E+02 -.166E+02 -.283E+02 0.248E+01 0.722E-01 0.197E+01 -.485E-04 -.435E-04 -.107E-04
-.322E+02 0.251E+02 0.342E+02 0.332E+02 -.261E+02 -.362E+02 -.138E+01 0.170E+01 0.201E+01 0.552E-04 -.662E-04 -.606E-05
-.446E+02 0.609E+01 -.274E+02 0.463E+02 -.573E+01 0.295E+02 -.196E+01 0.392E-01 -.227E+01 0.613E-04 -.231E-04 -.343E-04
0.518E+02 -.531E+01 -.158E+02 -.559E+02 0.530E+01 0.160E+02 0.336E+01 0.160E+00 -.955E-01 -.635E-04 0.395E-05 0.146E-04
-.816E+01 -.164E+02 -.505E+02 0.990E+01 0.174E+02 0.541E+02 -.152E+01 -.796E+00 -.296E+01 0.740E-05 0.618E-04 0.488E-04
0.195E+02 -.368E+02 0.251E+02 -.220E+02 0.385E+02 -.257E+02 0.223E+01 -.185E+01 0.295E+00 0.439E-04 0.598E-04 0.154E-04
-.185E+02 -.234E+02 0.390E+02 0.199E+02 0.242E+02 -.415E+02 -.110E+01 -.810E+00 0.267E+01 0.197E-04 0.849E-04 -.703E-05
-.359E+02 -.275E+02 -.249E+02 0.378E+02 0.286E+02 0.278E+02 -.162E+01 -.609E+00 -.273E+01 -.376E-04 0.590E-04 -.314E-04
0.267E+02 -.941E+02 0.177E+02 -.277E+02 0.987E+02 -.189E+02 0.913E+00 -.655E+01 0.217E+01 0.774E-04 -.178E-03 0.595E-04
-----------------------------------------------------------------------------------------------
0.295E+02 -.323E+02 -.199E+02 -.391E-13 0.568E-13 0.959E-13 -.295E+02 0.323E+02 0.199E+02 0.104E-02 -.222E-03 -.947E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69473 2.27765 4.83467 0.346588 0.314901 -0.227305
5.33798 4.79193 3.94136 -0.219112 -0.478875 0.154744
3.32534 3.77154 6.58749 0.117702 -0.810431 -0.025162
3.30895 6.22574 5.78727 -0.335902 1.428951 -0.350821
3.33013 2.36603 5.72353 -0.160145 0.057691 0.092094
5.93361 3.28380 4.36294 -0.175706 0.126421 0.084689
2.77434 5.23716 7.00504 0.261014 0.094889 -0.633054
5.09463 6.47406 4.04400 1.154384 -0.876427 -0.630590
3.30181 1.16675 6.62048 0.011474 0.239361 0.045107
2.15936 2.33814 4.80849 -0.102396 0.045415 -0.007832
6.63285 2.46303 3.28522 -0.393214 0.727412 0.029863
6.91762 3.31190 5.51498 -0.300678 0.403508 -0.232955
1.32396 5.18852 7.05568 -0.726064 0.143286 0.097089
3.40061 5.58722 8.26205 0.216847 0.261020 0.688337
3.89127 7.36410 3.99234 -0.246889 -0.224277 -0.315472
5.67693 6.88964 2.72111 0.279143 0.021341 0.211052
5.84283 6.79814 5.26557 0.299681 0.484261 0.094356
3.15392 7.18983 5.49836 -0.026728 -1.958448 0.925861
-----------------------------------------------------------------------------------
total drift: -0.001354 -0.005588 -0.002571
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3424384102 eV
energy without entropy= -89.3574585819 energy(sigma->0) = -89.34744513
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.965 0.006 4.210
2 1.229 2.944 0.004 4.177
3 1.232 2.988 0.004 4.225
4 1.241 2.945 0.007 4.193
5 0.671 0.957 0.309 1.937
6 0.661 0.913 0.279 1.853
7 0.679 0.984 0.315 1.978
8 0.680 0.929 0.197 1.805
9 0.151 0.001 0.000 0.152
10 0.153 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 0.157 0.001 0.000 0.158
15 0.154 0.001 0.000 0.155
16 0.151 0.001 0.000 0.152
17 0.154 0.001 0.000 0.154
18 0.136 0.005 0.000 0.141
--------------------------------------------------
tot 9.14 15.64 1.12 25.90
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 163.372
User time (sec): 162.020
System time (sec): 1.352
Elapsed time (sec): 163.678
Maximum memory used (kb): 895528.
Average memory used (kb): N/A
Minor page faults: 162816
Major page faults: 0
Voluntary context switches: 6427