iterations/neb0_image05_iter8_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:49:37
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.230 0.483- 6 1.62 5 1.63
2 0.561 0.462 0.382- 8 1.67 6 1.68
3 0.332 0.365 0.668- 7 1.66 5 1.68
4 0.326 0.631 0.576- 7 1.77
5 0.331 0.229 0.570- 9 1.47 10 1.47 1 1.63 3 1.68
6 0.603 0.310 0.440- 11 1.48 12 1.49 1 1.62 2 1.68
7 0.277 0.518 0.703- 14 1.50 13 1.50 3 1.66 4 1.77
8 0.514 0.619 0.413- 17 1.46 16 1.53 2 1.67
9 0.330 0.115 0.662- 5 1.47
10 0.216 0.235 0.479- 5 1.47
11 0.667 0.237 0.327- 6 1.48
12 0.695 0.328 0.555- 6 1.49
13 0.127 0.509 0.707- 7 1.50
14 0.344 0.552 0.832- 7 1.50
15 0.354 0.790 0.381-
16 0.554 0.693 0.285- 8 1.53
17 0.586 0.679 0.526- 8 1.46
18 0.323 0.770 0.540-
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)
0.469575180 0.229604840 0.483459650
0.560714220 0.462174240 0.381769140
0.331769640 0.365307920 0.668485540
0.325849380 0.631347160 0.575681600
0.331397510 0.229459250 0.570281600
0.603286860 0.310073540 0.439561210
0.277250040 0.517927530 0.702568200
0.513571810 0.619287610 0.413427180
0.330344690 0.115334430 0.662410710
0.215702770 0.234827090 0.479417490
0.667055470 0.237360030 0.327341220
0.694941310 0.328069660 0.555186380
0.127453410 0.508750960 0.707230680
0.344285350 0.551611970 0.832036270
0.353774210 0.790362390 0.380925780
0.553801730 0.692862200 0.285343240
0.586128280 0.678643730 0.525521230
0.323184280 0.769513400 0.540410900
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)
0.46957518 0.22960484 0.48345965
0.56071422 0.46217424 0.38176914
0.33176964 0.36530792 0.66848554
0.32584938 0.63134716 0.57568160
0.33139751 0.22945925 0.57028160
0.60328686 0.31007354 0.43956121
0.27725004 0.51792753 0.70256820
0.51357181 0.61928761 0.41342718
0.33034469 0.11533443 0.66241071
0.21570277 0.23482709 0.47941749
0.66705547 0.23736003 0.32734122
0.69494131 0.32806966 0.55518638
0.12745341 0.50875096 0.70723068
0.34428535 0.55161197 0.83203627
0.35377421 0.79036239 0.38092578
0.55380173 0.69286220 0.28534324
0.58612828 0.67864373 0.52552123
0.32318428 0.76951340 0.54041090
position of ions in cartesian coordinates (Angst):
4.69575180 2.29604840 4.83459650
5.60714220 4.62174240 3.81769140
3.31769640 3.65307920 6.68485540
3.25849380 6.31347160 5.75681600
3.31397510 2.29459250 5.70281600
6.03286860 3.10073540 4.39561210
2.77250040 5.17927530 7.02568200
5.13571810 6.19287610 4.13427180
3.30344690 1.15334430 6.62410710
2.15702770 2.34827090 4.79417490
6.67055470 2.37360030 3.27341220
6.94941310 3.28069660 5.55186380
1.27453410 5.08750960 7.07230680
3.44285350 5.51611970 8.32036270
3.53774210 7.90362390 3.80925780
5.53801730 6.92862200 2.85343240
5.86128280 6.78643730 5.25521230
3.23184280 7.69513400 5.40410900
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1346
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3588755E+03 (-0.1416699E+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 = 888.79294757
-Hartree energ DENC = -2705.07171543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.77204687
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02715187
eigenvalues EBANDS = -256.31546482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.87548032 eV
energy without entropy = 358.90263218 energy(sigma->0) = 358.88453094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3526120E+03 (-0.3406350E+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 = 888.79294757
-Hartree energ DENC = -2705.07171543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.77204687
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00296511
eigenvalues EBANDS = -608.95757075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.26349136 eV
energy without entropy = 6.26052625 energy(sigma->0) = 6.26250299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.9655657E+02 (-0.9589017E+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 = 888.79294757
-Hartree energ DENC = -2705.07171543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.77204687
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01301982
eigenvalues EBANDS = -705.52419911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29308229 eV
energy without entropy = -90.30610211 energy(sigma->0) = -90.29742223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4804901E+01 (-0.4782889E+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 = 888.79294757
-Hartree energ DENC = -2705.07171543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.77204687
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160551
eigenvalues EBANDS = -710.32768546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.09798295 eV
energy without entropy = -95.10958846 energy(sigma->0) = -95.10185146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1098081E+00 (-0.1097502E+00)
number of electron 50.0000039 magnetization
augmentation part 2.6231898 magnetization
Broyden mixing:
rms(total) = 0.21293E+01 rms(broyden)= 0.21283E+01
rms(prec ) = 0.26529E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79294757
-Hartree energ DENC = -2705.07171543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.77204687
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160418
eigenvalues EBANDS = -710.43749226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.20779108 eV
energy without entropy = -95.21939526 energy(sigma->0) = -95.21165914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8170976E+01 (-0.3146219E+01)
number of electron 50.0000032 magnetization
augmentation part 1.9821919 magnetization
Broyden mixing:
rms(total) = 0.11206E+01 rms(broyden)= 0.11200E+01
rms(prec ) = 0.12544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0575
1.0575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79294757
-Hartree energ DENC = -2803.76488145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.19739230
PAW double counting = 2948.82159892 -2887.05221092
entropy T*S EENTRO = 0.01164984
eigenvalues EBANDS = -608.67846208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.03681463 eV
energy without entropy = -87.04846446 energy(sigma->0) = -87.04069790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7365228E+00 (-0.2003994E+00)
number of electron 50.0000028 magnetization
augmentation part 1.9561075 magnetization
Broyden mixing:
rms(total) = 0.48841E+00 rms(broyden)= 0.48834E+00
rms(prec ) = 0.59724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2261
0.9806 1.4716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79294757
-Hartree energ DENC = -2816.91470713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.47275979
PAW double counting = 4183.50190383 -4121.67423609
entropy T*S EENTRO = 0.01167263
eigenvalues EBANDS = -596.12578363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.30029184 eV
energy without entropy = -86.31196447 energy(sigma->0) = -86.30418271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3700596E+00 (-0.6652385E-01)
number of electron 50.0000030 magnetization
augmentation part 1.9593438 magnetization
Broyden mixing:
rms(total) = 0.17364E+00 rms(broyden)= 0.17362E+00
rms(prec ) = 0.23173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
2.0507 1.0503 1.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79294757
-Hartree energ DENC = -2833.75687130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.78665450
PAW double counting = 4894.90505525 -4833.08572821
entropy T*S EENTRO = 0.01167469
eigenvalues EBANDS = -580.21911596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.93023227 eV
energy without entropy = -85.94190696 energy(sigma->0) = -85.93412383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7034951E-01 (-0.1602939E-01)
number of electron 50.0000031 magnetization
augmentation part 1.9612285 magnetization
Broyden mixing:
rms(total) = 0.58353E-01 rms(broyden)= 0.58324E-01
rms(prec ) = 0.98271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.2885 1.0388 1.0388 1.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79294757
-Hartree energ DENC = -2847.11353888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.62249234
PAW double counting = 5125.10294365 -5063.31421315
entropy T*S EENTRO = 0.01168181
eigenvalues EBANDS = -567.59734729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.85988275 eV
energy without entropy = -85.87156456 energy(sigma->0) = -85.86377669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1055114E-01 (-0.5332427E-02)
number of electron 50.0000030 magnetization
augmentation part 1.9579795 magnetization
Broyden mixing:
rms(total) = 0.35923E-01 rms(broyden)= 0.35899E-01
rms(prec ) = 0.63727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3269
2.2837 1.5821 0.9701 0.9701 0.8285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79294757
-Hartree energ DENC = -2854.60662676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.95861300
PAW double counting = 5149.58143416 -5087.80879068
entropy T*S EENTRO = 0.01169008
eigenvalues EBANDS = -560.41375018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.84933161 eV
energy without entropy = -85.86102169 energy(sigma->0) = -85.85322830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4791915E-03 (-0.1015379E-02)
number of electron 50.0000031 magnetization
augmentation part 1.9532931 magnetization
Broyden mixing:
rms(total) = 0.21017E-01 rms(broyden)= 0.21008E-01
rms(prec ) = 0.45588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4476
2.5159 2.2295 0.8842 0.8842 1.0860 1.0860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79294757
-Hartree energ DENC = -2855.70253997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.97422097
PAW double counting = 5135.56270520 -5073.78375197
entropy T*S EENTRO = 0.01168873
eigenvalues EBANDS = -559.33927414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.84885242 eV
energy without entropy = -85.86054115 energy(sigma->0) = -85.85274866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.3687044E-02 (-0.1269558E-02)
number of electron 50.0000031 magnetization
augmentation part 1.9596399 magnetization
Broyden mixing:
rms(total) = 0.17309E-01 rms(broyden)= 0.17296E-01
rms(prec ) = 0.30386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4147
2.4679 2.4679 1.2095 0.9238 0.9238 0.9552 0.9552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79294757
-Hartree energ DENC = -2858.80543478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03359188
PAW double counting = 5095.86589103 -5034.06091195
entropy T*S EENTRO = 0.01168789
eigenvalues EBANDS = -556.32546230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.85253946 eV
energy without entropy = -85.86422735 energy(sigma->0) = -85.85643543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) :-0.2876372E-02 (-0.3077210E-03)
number of electron 50.0000031 magnetization
augmentation part 1.9565844 magnetization
Broyden mixing:
rms(total) = 0.73296E-02 rms(broyden)= 0.73246E-02
rms(prec ) = 0.17169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5311
3.0401 2.4992 1.8550 1.1131 0.8973 0.8973 0.9735 0.9735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79294757
-Hartree energ DENC = -2860.52938738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07770987
PAW double counting = 5094.11019026 -5032.30788572
entropy T*S EENTRO = 0.01168970
eigenvalues EBANDS = -554.64583133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.85541584 eV
energy without entropy = -85.86710554 energy(sigma->0) = -85.85931240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3476346E-02 (-0.1865234E-03)
number of electron 50.0000031 magnetization
augmentation part 1.9561254 magnetization
Broyden mixing:
rms(total) = 0.63759E-02 rms(broyden)= 0.63731E-02
rms(prec ) = 0.10819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5515
3.7208 2.5422 1.9523 0.9315 0.9315 1.0652 1.0652 0.8774 0.8774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79294757
-Hartree energ DENC = -2862.11003707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10349691
PAW double counting = 5096.93314413 -5035.12397908
entropy T*S EENTRO = 0.01168972
eigenvalues EBANDS = -553.10130556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.85889218 eV
energy without entropy = -85.87058190 energy(sigma->0) = -85.86278875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1497183E-02 (-0.3379713E-04)
number of electron 50.0000031 magnetization
augmentation part 1.9563283 magnetization
Broyden mixing:
rms(total) = 0.32073E-02 rms(broyden)= 0.32057E-02
rms(prec ) = 0.62719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6486
4.4446 2.6712 2.0439 1.3311 1.3311 0.9663 0.9663 0.9133 0.9133 0.9044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79294757
-Hartree energ DENC = -2862.48263147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10221710
PAW double counting = 5093.36393335 -5031.55393812
entropy T*S EENTRO = 0.01168951
eigenvalues EBANDS = -552.72975851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.86038937 eV
energy without entropy = -85.87207887 energy(sigma->0) = -85.86428587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.2120272E-02 (-0.5184066E-04)
number of electron 50.0000031 magnetization
augmentation part 1.9567775 magnetization
Broyden mixing:
rms(total) = 0.32744E-02 rms(broyden)= 0.32719E-02
rms(prec ) = 0.48233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6921
5.4390 2.7455 2.3047 1.4332 0.9699 0.9699 1.0091 1.0091 0.9383 0.8972
0.8972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79294757
-Hartree energ DENC = -2862.73656392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09932881
PAW double counting = 5094.92523241 -5033.11597376
entropy T*S EENTRO = 0.01168948
eigenvalues EBANDS = -552.47432143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.86250964 eV
energy without entropy = -85.87419912 energy(sigma->0) = -85.86640613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.4927656E-03 (-0.6946889E-05)
number of electron 50.0000031 magnetization
augmentation part 1.9566503 magnetization
Broyden mixing:
rms(total) = 0.19355E-02 rms(broyden)= 0.19352E-02
rms(prec ) = 0.29944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7566
6.1944 2.7836 2.3459 1.8271 1.0939 1.0939 0.9803 0.9803 1.1172 0.9084
0.9084 0.8458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79294757
-Hartree energ DENC = -2862.82192337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10034878
PAW double counting = 5096.66526100 -5034.85609189
entropy T*S EENTRO = 0.01168955
eigenvalues EBANDS = -552.39038523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.86300240 eV
energy without entropy = -85.87469195 energy(sigma->0) = -85.86689892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.6473756E-03 (-0.1456959E-04)
number of electron 50.0000031 magnetization
augmentation part 1.9567834 magnetization
Broyden mixing:
rms(total) = 0.11174E-02 rms(broyden)= 0.11153E-02
rms(prec ) = 0.17818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7864
6.7194 2.8983 2.5855 1.9705 1.0259 1.0259 1.2486 0.9584 0.9584 1.0309
1.0309 0.8854 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79294757
-Hartree energ DENC = -2862.81764736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09749071
PAW double counting = 5096.26133911 -5034.45180452
entropy T*S EENTRO = 0.01168955
eigenvalues EBANDS = -552.39281604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.86364978 eV
energy without entropy = -85.87533933 energy(sigma->0) = -85.86754630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3623749E-03 (-0.3230006E-05)
number of electron 50.0000031 magnetization
augmentation part 1.9566982 magnetization
Broyden mixing:
rms(total) = 0.94826E-03 rms(broyden)= 0.94812E-03
rms(prec ) = 0.12940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8304
7.1508 3.3948 2.4577 2.2617 1.5569 1.0463 1.0463 0.9661 0.9661 1.1665
0.8954 0.8954 0.9642 0.8577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79294757
-Hartree energ DENC = -2862.81560709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09694953
PAW double counting = 5097.15013982 -5035.34076984
entropy T*S EENTRO = 0.01168955
eigenvalues EBANDS = -552.39451289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.86401215 eV
energy without entropy = -85.87570171 energy(sigma->0) = -85.86790867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1238100E-03 (-0.2468197E-05)
number of electron 50.0000031 magnetization
augmentation part 1.9565952 magnetization
Broyden mixing:
rms(total) = 0.46217E-03 rms(broyden)= 0.46148E-03
rms(prec ) = 0.63774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8416
7.2617 3.7189 2.5621 2.3470 1.6291 1.0396 1.0396 1.1906 1.1906 0.9762
0.9762 0.9957 0.9045 0.9045 0.8878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79294757
-Hartree energ DENC = -2862.80487762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09618552
PAW double counting = 5097.05058342 -5035.24112604
entropy T*S EENTRO = 0.01168954
eigenvalues EBANDS = -552.40468954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.86413596 eV
energy without entropy = -85.87582550 energy(sigma->0) = -85.86803248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.5669680E-04 (-0.7407594E-06)
number of electron 50.0000031 magnetization
augmentation part 1.9566406 magnetization
Broyden mixing:
rms(total) = 0.21333E-03 rms(broyden)= 0.21301E-03
rms(prec ) = 0.31638E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8847
7.6316 4.4233 2.6621 2.4071 1.8509 1.0535 1.0535 0.9738 0.9738 1.1855
1.1855 1.1967 0.9194 0.9194 0.8597 0.8597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79294757
-Hartree energ DENC = -2862.79843895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09598322
PAW double counting = 5096.56061955 -5034.75115431
entropy T*S EENTRO = 0.01168957
eigenvalues EBANDS = -552.41099049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.86419266 eV
energy without entropy = -85.87588223 energy(sigma->0) = -85.86808918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2188386E-04 (-0.3820051E-06)
number of electron 50.0000031 magnetization
augmentation part 1.9566440 magnetization
Broyden mixing:
rms(total) = 0.21350E-03 rms(broyden)= 0.21340E-03
rms(prec ) = 0.28525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8803
7.7134 4.7488 2.8032 2.4313 1.8783 1.5556 1.0142 1.0142 1.0831 1.0831
0.9758 0.9758 1.0199 1.0199 0.8951 0.8951 0.8586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79294757
-Hartree energ DENC = -2862.79885302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09607145
PAW double counting = 5096.47112570 -5034.66163100
entropy T*S EENTRO = 0.01168957
eigenvalues EBANDS = -552.41071601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.86421454 eV
energy without entropy = -85.87590411 energy(sigma->0) = -85.86811107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.8024653E-05 (-0.1172901E-06)
number of electron 50.0000031 magnetization
augmentation part 1.9566440 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.79294757
-Hartree energ DENC = -2862.79711452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09603722
PAW double counting = 5096.48435639 -5034.67482424
entropy T*S EENTRO = 0.01168955
eigenvalues EBANDS = -552.41246573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.86422257 eV
energy without entropy = -85.87591212 energy(sigma->0) = -85.86811909
--------------------------------------------------------------------------------------------------------
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 -79.9565 2 -80.1315 3 -79.5647 4 -79.0348 5 -93.2526
6 -93.4325 7 -93.0922 8 -94.0106 9 -39.9017 10 -39.9222
11 -39.9664 12 -39.9311 13 -39.6189 14 -39.5950 15 -38.3546
16 -39.7850 17 -40.1979 18 -40.9908
E-fermi : -4.5304 XC(G=0): -2.6881 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3667 2.00000
2 -23.8219 2.00000
3 -23.4135 2.00000
4 -21.8246 2.00000
5 -14.2592 2.00000
6 -13.2502 2.00000
7 -12.4152 2.00000
8 -10.6215 2.00000
9 -10.4936 2.00000
10 -9.7137 2.00000
11 -9.5297 2.00000
12 -9.1889 2.00000
13 -9.0601 2.00000
14 -8.6544 2.00000
15 -8.4521 2.00000
16 -8.1818 2.00000
17 -7.9283 2.00000
18 -7.3715 2.00000
19 -7.0741 2.00000
20 -6.9623 2.00000
21 -6.7305 2.00000
22 -6.3934 2.00000
23 -6.2449 2.00000
24 -5.5513 2.00000
25 -4.6897 1.97818
26 -2.2073 -0.00000
27 -0.6407 -0.00000
28 0.0787 -0.00000
29 0.4323 -0.00000
30 0.5129 -0.00000
31 0.5668 -0.00000
32 1.1775 0.00000
33 1.2418 0.00000
34 1.4292 0.00000
35 1.5849 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3671 2.00000
2 -23.8225 2.00000
3 -23.4141 2.00000
4 -21.8251 2.00000
5 -14.2594 2.00000
6 -13.2504 2.00000
7 -12.4157 2.00000
8 -10.6200 2.00000
9 -10.4942 2.00000
10 -9.7151 2.00000
11 -9.5317 2.00000
12 -9.1894 2.00000
13 -9.0601 2.00000
14 -8.6532 2.00000
15 -8.4528 2.00000
16 -8.1826 2.00000
17 -7.9299 2.00000
18 -7.3728 2.00000
19 -7.0756 2.00000
20 -6.9633 2.00000
21 -6.7319 2.00000
22 -6.3899 2.00000
23 -6.2482 2.00000
24 -5.5540 2.00000
25 -4.6905 1.98020
26 -2.2049 -0.00000
27 -0.6434 -0.00000
28 0.2291 -0.00000
29 0.4454 -0.00000
30 0.5448 -0.00000
31 0.6016 -0.00000
32 0.8772 0.00000
33 1.1893 0.00000
34 1.4116 0.00000
35 1.4791 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3671 2.00000
2 -23.8224 2.00000
3 -23.4141 2.00000
4 -21.8251 2.00000
5 -14.2588 2.00000
6 -13.2501 2.00000
7 -12.4174 2.00000
8 -10.6199 2.00000
9 -10.4992 2.00000
10 -9.7009 2.00000
11 -9.5306 2.00000
12 -9.1871 2.00000
13 -9.0607 2.00000
14 -8.6759 2.00000
15 -8.4521 2.00000
16 -8.1864 2.00000
17 -7.9292 2.00000
18 -7.3722 2.00000
19 -7.0727 2.00000
20 -6.9409 2.00000
21 -6.7343 2.00000
22 -6.3943 2.00000
23 -6.2356 2.00000
24 -5.5528 2.00000
25 -4.7088 2.01988
26 -2.2027 -0.00000
27 -0.7122 -0.00000
28 0.1245 -0.00000
29 0.4335 -0.00000
30 0.4412 -0.00000
31 0.9475 0.00000
32 1.0578 0.00000
33 1.1430 0.00000
34 1.3290 0.00000
35 1.4707 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3672 2.00000
2 -23.8224 2.00000
3 -23.4140 2.00000
4 -21.8251 2.00000
5 -14.2595 2.00000
6 -13.2503 2.00000
7 -12.4156 2.00000
8 -10.6214 2.00000
9 -10.4942 2.00000
10 -9.7140 2.00000
11 -9.5302 2.00000
12 -9.1903 2.00000
13 -9.0597 2.00000
14 -8.6550 2.00000
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16 -8.1847 2.00000
17 -7.9289 2.00000
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19 -7.0737 2.00000
20 -6.9626 2.00000
21 -6.7309 2.00000
22 -6.3935 2.00000
23 -6.2459 2.00000
24 -5.5535 2.00000
25 -4.6903 1.97981
26 -2.2078 -0.00000
27 -0.6459 -0.00000
28 0.2402 -0.00000
29 0.3492 -0.00000
30 0.5347 -0.00000
31 0.7392 -0.00000
32 0.8397 0.00000
33 1.2789 0.00000
34 1.3775 0.00000
35 1.4854 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3671 2.00000
2 -23.8224 2.00000
3 -23.4140 2.00000
4 -21.8251 2.00000
5 -14.2588 2.00000
6 -13.2501 2.00000
7 -12.4175 2.00000
8 -10.6181 2.00000
9 -10.4994 2.00000
10 -9.7018 2.00000
11 -9.5321 2.00000
12 -9.1872 2.00000
13 -9.0602 2.00000
14 -8.6743 2.00000
15 -8.4522 2.00000
16 -8.1865 2.00000
17 -7.9301 2.00000
18 -7.3725 2.00000
19 -7.0735 2.00000
20 -6.9411 2.00000
21 -6.7349 2.00000
22 -6.3898 2.00000
23 -6.2385 2.00000
24 -5.5546 2.00000
25 -4.7091 2.02039
26 -2.2005 -0.00000
27 -0.7108 -0.00000
28 0.2626 -0.00000
29 0.4166 -0.00000
30 0.6077 -0.00000
31 0.8469 0.00000
32 0.9394 0.00000
33 1.1202 0.00000
34 1.3065 0.00000
35 1.4103 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3670 2.00000
2 -23.8224 2.00000
3 -23.4141 2.00000
4 -21.8251 2.00000
5 -14.2588 2.00000
6 -13.2500 2.00000
7 -12.4176 2.00000
8 -10.6196 2.00000
9 -10.4992 2.00000
10 -9.7008 2.00000
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12 -9.1879 2.00000
13 -9.0598 2.00000
14 -8.6761 2.00000
15 -8.4503 2.00000
16 -8.1888 2.00000
17 -7.9290 2.00000
18 -7.3735 2.00000
19 -7.0716 2.00000
20 -6.9406 2.00000
21 -6.7338 2.00000
22 -6.3937 2.00000
23 -6.2356 2.00000
24 -5.5542 2.00000
25 -4.7090 2.02019
26 -2.2031 -0.00000
27 -0.7173 -0.00000
28 0.2379 -0.00000
29 0.4258 -0.00000
30 0.5305 -0.00000
31 0.9026 0.00000
32 0.9371 0.00000
33 1.1839 0.00000
34 1.3127 0.00000
35 1.3806 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3671 2.00000
2 -23.8224 2.00000
3 -23.4141 2.00000
4 -21.8251 2.00000
5 -14.2595 2.00000
6 -13.2503 2.00000
7 -12.4158 2.00000
8 -10.6197 2.00000
9 -10.4941 2.00000
10 -9.7150 2.00000
11 -9.5317 2.00000
12 -9.1904 2.00000
13 -9.0591 2.00000
14 -8.6534 2.00000
15 -8.4510 2.00000
16 -8.1849 2.00000
17 -7.9296 2.00000
18 -7.3741 2.00000
19 -7.0744 2.00000
20 -6.9626 2.00000
21 -6.7317 2.00000
22 -6.3889 2.00000
23 -6.2483 2.00000
24 -5.5555 2.00000
25 -4.6908 1.98094
26 -2.2051 -0.00000
27 -0.6460 -0.00000
28 0.3102 -0.00000
29 0.4419 -0.00000
30 0.5111 -0.00000
31 0.7659 -0.00000
32 1.0890 0.00000
33 1.1602 0.00000
34 1.1852 0.00000
35 1.3572 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3667 2.00000
2 -23.8221 2.00000
3 -23.4137 2.00000
4 -21.8247 2.00000
5 -14.2587 2.00000
6 -13.2498 2.00000
7 -12.4174 2.00000
8 -10.6177 2.00000
9 -10.4990 2.00000
10 -9.7015 2.00000
11 -9.5317 2.00000
12 -9.1877 2.00000
13 -9.0589 2.00000
14 -8.6740 2.00000
15 -8.4501 2.00000
16 -8.1886 2.00000
17 -7.9294 2.00000
18 -7.3734 2.00000
19 -7.0718 2.00000
20 -6.9403 2.00000
21 -6.7338 2.00000
22 -6.3884 2.00000
23 -6.2378 2.00000
24 -5.5555 2.00000
25 -4.7091 2.02040
26 -2.2007 -0.00000
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30 0.5513 -0.00000
31 0.9027 0.00000
32 1.1209 0.00000
33 1.1587 0.00000
34 1.2527 0.00000
35 1.4081 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
13.722 -16.816 -0.039 -0.020 0.000 0.050 0.026 -0.000
-16.816 20.638 0.050 0.026 -0.000 -0.063 -0.033 0.000
-0.039 0.050 -10.297 0.013 -0.039 12.727 -0.018 0.053
-0.020 0.026 0.013 -10.302 0.063 -0.018 12.733 -0.084
0.000 -0.000 -0.039 0.063 -10.405 0.053 -0.084 12.871
0.050 -0.063 12.727 -0.018 0.053 -15.651 0.024 -0.071
0.026 -0.033 -0.018 12.733 -0.084 0.024 -15.660 0.113
-0.000 0.000 0.053 -0.084 12.871 -0.071 0.113 -15.845
total augmentation occupancy for first ion, spin component: 1
3.041 0.589 0.143 0.070 0.000 0.057 0.028 -0.000
0.589 0.144 0.127 0.065 -0.001 0.026 0.013 -0.000
0.143 0.127 2.276 -0.026 0.079 0.279 -0.018 0.053
0.070 0.065 -0.026 2.308 -0.129 -0.018 0.290 -0.086
0.000 -0.001 0.079 -0.129 2.495 0.053 -0.086 0.426
0.057 0.026 0.279 -0.018 0.053 0.039 -0.005 0.015
0.028 0.013 -0.018 0.290 -0.086 -0.005 0.042 -0.024
-0.000 -0.000 0.053 -0.086 0.426 0.015 -0.024 0.081
------------------------ 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 -47.79785 1141.06167 -204.47296 -92.30098 -51.10446 -639.39908
Hartree 700.00787 1559.03541 603.76030 -58.59436 -40.13123 -446.32024
E(xc) -201.58553 -200.56064 -201.69185 -0.22418 -0.22427 -0.62745
Local -1232.93057 -3250.33977 -992.47165 146.31840 91.78608 1069.04250
n-local 15.75646 18.39029 19.88317 0.27945 1.07262 1.65459
augment 7.37542 5.43879 7.20509 0.43796 -0.10994 0.65615
Kinetic 745.68883 705.31798 751.35808 6.72018 0.62681 17.36572
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9523078 -14.1232132 -8.8967722 2.6364587 1.9156001 2.3721898
in kB -9.5366526 -22.6278920 -14.2542067 4.2240744 3.0691311 3.8006688
external PRESSURE = -15.4729171 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
-----------------------------------------------------------------------------------------------
-.287E+02 0.178E+03 0.618E+02 0.287E+02 -.194E+03 -.702E+02 -.124E+00 0.158E+02 0.827E+01 -.597E-04 0.126E-03 0.579E-03
-.851E+02 -.441E+02 0.146E+03 0.884E+02 0.426E+02 -.164E+03 -.406E+01 0.196E+01 0.187E+02 0.353E-04 0.147E-03 0.498E-03
0.387E+02 0.507E+02 -.152E+03 -.282E+02 -.555E+02 0.164E+03 -.105E+02 0.457E+01 -.131E+02 0.138E-03 -.358E-03 0.102E-03
0.643E+02 -.135E+03 0.452E+01 -.602E+02 0.141E+03 -.208E+02 -.379E+01 -.514E+01 0.164E+02 0.322E-03 0.332E-03 0.796E-04
0.119E+03 0.133E+03 -.112E+02 -.121E+03 -.135E+03 0.115E+02 0.271E+01 0.325E+01 0.470E+00 -.307E-03 -.571E-04 0.468E-03
-.167E+03 0.641E+02 0.290E+02 0.170E+03 -.664E+02 -.280E+02 -.305E+01 0.301E+01 -.118E+01 0.343E-03 -.120E-04 0.136E-03
0.933E+02 -.685E+02 -.127E+03 -.952E+02 0.683E+02 0.131E+03 0.247E+01 0.112E+01 -.482E+01 0.102E-03 -.171E-03 0.775E-04
-.937E+00 -.129E+03 0.441E+02 0.140E+02 0.134E+03 -.454E+02 -.132E+02 -.400E+01 0.809E+00 0.638E-04 0.399E-03 0.739E-04
0.100E+02 0.411E+02 -.297E+02 -.100E+02 -.440E+02 0.319E+02 0.176E-01 0.255E+01 -.213E+01 -.382E-04 -.474E-04 0.120E-05
0.452E+02 0.137E+02 0.269E+02 -.480E+02 -.137E+02 -.292E+02 0.258E+01 -.134E+00 0.202E+01 0.415E-05 -.603E-04 0.879E-04
-.316E+02 0.265E+02 0.356E+02 0.330E+02 -.281E+02 -.381E+02 -.139E+01 0.161E+01 0.247E+01 0.250E-04 -.660E-04 -.209E-04
-.434E+02 0.389E+01 -.301E+02 0.454E+02 -.350E+01 0.326E+02 -.197E+01 -.382E+00 -.249E+01 0.117E-04 0.107E-04 0.606E-04
0.488E+02 -.458E+01 -.144E+02 -.517E+02 0.459E+01 0.145E+02 0.307E+01 0.225E+00 -.561E-01 -.343E-04 -.166E-04 0.556E-04
-.887E+01 -.158E+02 -.471E+02 0.101E+02 0.166E+02 0.497E+02 -.145E+01 -.669E+00 -.268E+01 0.152E-04 0.366E-04 0.327E-05
0.110E+02 -.215E+02 0.231E+02 -.109E+02 0.211E+02 -.221E+02 0.217E+00 -.347E+00 0.566E+00 0.789E-04 0.437E-04 0.126E-04
-.137E+02 -.275E+02 0.360E+02 0.141E+02 0.284E+02 -.380E+02 -.745E+00 -.149E+01 0.240E+01 0.217E-04 0.758E-04 0.808E-06
-.327E+02 -.293E+02 -.224E+02 0.345E+02 0.307E+02 0.254E+02 -.161E+01 -.142E+01 -.255E+01 -.277E-05 0.517E-04 0.173E-06
0.123E+02 -.551E+02 0.361E+01 -.121E+02 0.533E+02 -.458E+01 0.106E+00 -.120E+01 0.162E-01 0.469E-04 0.875E-04 0.536E-04
-----------------------------------------------------------------------------------------------
0.308E+02 -.193E+02 -.230E+02 0.124E-13 0.853E-13 0.113E-12 -.308E+02 0.193E+02 0.230E+02 0.766E-03 0.521E-03 0.227E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69575 2.29605 4.83460 -0.084999 -0.385748 -0.101086
5.60714 4.62174 3.81769 -0.789000 0.511038 0.548637
3.31770 3.65308 6.68486 -0.051429 -0.159608 -0.552154
3.25849 6.31347 5.75682 0.277565 0.539210 0.061628
3.31398 2.29459 5.70282 0.025227 1.134474 0.819685
6.03287 3.10074 4.39561 -0.011377 0.726160 -0.249244
2.77250 5.17928 7.02568 0.545070 0.873389 -1.278190
5.13572 6.19288 4.13427 -0.171967 1.171930 -0.551007
3.30345 1.15334 6.62411 -0.008302 -0.348546 0.068506
2.15703 2.34827 4.79417 -0.191659 -0.070397 -0.194033
6.67055 2.37360 3.27341 0.013296 0.040585 -0.029177
6.94941 3.28070 5.55186 0.014208 0.008241 0.031935
1.27453 5.08751 7.07231 0.177064 0.228992 0.093999
3.44285 5.51612 8.32036 -0.224293 0.121365 -0.088221
3.53774 7.90362 3.80926 0.300453 -0.732006 1.595840
5.53802 6.92862 2.85343 -0.316990 -0.604742 0.372705
5.86128 6.78644 5.25521 0.178455 -0.036627 0.404119
3.23184 7.69513 5.40411 0.318677 -3.017707 -0.953942
-----------------------------------------------------------------------------------
total drift: 0.004981 -0.002251 -0.021493
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -85.8642225694 eV
energy without entropy= -85.8759121163 energy(sigma->0) = -85.86811909
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.990 0.005 4.230
2 1.239 2.935 0.005 4.179
3 1.236 2.956 0.004 4.196
4 1.271 2.770 0.003 4.044
5 0.675 0.955 0.299 1.929
6 0.674 0.951 0.298 1.923
7 0.674 0.904 0.252 1.829
8 0.686 0.823 0.177 1.685
9 0.154 0.001 0.000 0.155
10 0.154 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.150 0.001 0.000 0.150
14 0.150 0.001 0.000 0.151
15 0.113 0.000 0.000 0.113
16 0.144 0.001 0.000 0.144
17 0.152 0.001 0.000 0.153
18 0.084 0.001 0.000 0.085
--------------------------------------------------
tot 9.09 15.29 1.04 25.43
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 165.463
User time (sec): 164.635
System time (sec): 0.828
Elapsed time (sec): 165.643
Maximum memory used (kb): 891344.
Average memory used (kb): N/A
Minor page faults: 168010
Major page faults: 0
Voluntary context switches: 4588