iterations/neb0_image05_iter48_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 22:42:45
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 0.225 0.482- 5 1.63 6 1.65
2 0.527 0.476 0.409- 6 1.63 8 1.67
3 0.335 0.365 0.663- 5 1.64 7 1.65
4 0.350 0.606 0.560- 18 1.08 7 1.68 8 2.03
5 0.333 0.230 0.570- 9 1.47 10 1.48 1 1.63 3 1.64
6 0.591 0.329 0.441- 11 1.48 12 1.48 2 1.63 1 1.65
7 0.286 0.521 0.690- 14 1.51 13 1.52 3 1.65 4 1.68
8 0.502 0.640 0.430- 17 1.48 16 1.49 15 1.64 2 1.67 4 2.03
9 0.331 0.117 0.664- 5 1.47
10 0.214 0.233 0.481- 5 1.48
11 0.656 0.263 0.326- 6 1.48
12 0.690 0.337 0.551- 6 1.48
13 0.135 0.533 0.692- 7 1.52
14 0.343 0.568 0.821- 7 1.51
15 0.391 0.761 0.422- 8 1.64
16 0.532 0.684 0.291- 8 1.49
17 0.596 0.691 0.533- 8 1.48
18 0.330 0.695 0.502- 4 1.08
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)
0.469732600 0.225274350 0.482480020
0.527357810 0.475942960 0.409067790
0.334733950 0.365252070 0.662978160
0.349968280 0.606227020 0.560261960
0.332656500 0.229817350 0.569672540
0.590555950 0.329047030 0.441146030
0.285959910 0.520508490 0.689677810
0.501947080 0.639826330 0.430265210
0.330683080 0.117396510 0.664374930
0.213630310 0.232899760 0.481288020
0.655787810 0.262688230 0.326295920
0.689593290 0.337029640 0.551312350
0.134754240 0.532716770 0.692418300
0.343327040 0.568412120 0.820819550
0.391148710 0.760683210 0.422445950
0.532361190 0.683549900 0.290992460
0.595886790 0.690513690 0.533155000
0.330001560 0.694732530 0.502405980
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)
0.46973260 0.22527435 0.48248002
0.52735781 0.47594296 0.40906779
0.33473395 0.36525207 0.66297816
0.34996828 0.60622702 0.56026196
0.33265650 0.22981735 0.56967254
0.59055595 0.32904703 0.44114603
0.28595991 0.52050849 0.68967781
0.50194708 0.63982633 0.43026521
0.33068308 0.11739651 0.66437493
0.21363031 0.23289976 0.48128802
0.65578781 0.26268823 0.32629592
0.68959329 0.33702964 0.55131235
0.13475424 0.53271677 0.69241830
0.34332704 0.56841212 0.82081955
0.39114871 0.76068321 0.42244595
0.53236119 0.68354990 0.29099246
0.59588679 0.69051369 0.53315500
0.33000156 0.69473253 0.50240598
position of ions in cartesian coordinates (Angst):
4.69732600 2.25274350 4.82480020
5.27357810 4.75942960 4.09067790
3.34733950 3.65252070 6.62978160
3.49968280 6.06227020 5.60261960
3.32656500 2.29817350 5.69672540
5.90555950 3.29047030 4.41146030
2.85959910 5.20508490 6.89677810
5.01947080 6.39826330 4.30265210
3.30683080 1.17396510 6.64374930
2.13630310 2.32899760 4.81288020
6.55787810 2.62688230 3.26295920
6.89593290 3.37029640 5.51312350
1.34754240 5.32716770 6.92418300
3.43327040 5.68412120 8.20819550
3.91148710 7.60683210 4.22445950
5.32361190 6.83549900 2.90992460
5.95886790 6.90513690 5.33155000
3.30001560 6.94732530 5.02405980
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4055 (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) : 0.3732044E+03 (-0.1431158E+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 = 1141.38143796
-Hartree energ DENC = -2933.73117578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69747059
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00660013
eigenvalues EBANDS = -267.87470391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.20444698 eV
energy without entropy = 373.19784685 energy(sigma->0) = 373.20224693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3689036E+03 (-0.3570461E+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 = 1141.38143796
-Hartree energ DENC = -2933.73117578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69747059
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00462573
eigenvalues EBANDS = -636.77637186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.30080462 eV
energy without entropy = 4.29617889 energy(sigma->0) = 4.29926271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9798930E+02 (-0.9763661E+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 = 1141.38143796
-Hartree energ DENC = -2933.73117578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69747059
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01185556
eigenvalues EBANDS = -734.77290429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.68849797 eV
energy without entropy = -93.70035354 energy(sigma->0) = -93.69244983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4727211E+01 (-0.4713220E+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 = 1141.38143796
-Hartree energ DENC = -2933.73117578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69747059
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160019
eigenvalues EBANDS = -739.49986008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.41570913 eV
energy without entropy = -98.42730932 energy(sigma->0) = -98.41957586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1006585E+00 (-0.1006166E+00)
number of electron 49.9999973 magnetization
augmentation part 2.6683338 magnetization
Broyden mixing:
rms(total) = 0.21926E+01 rms(broyden)= 0.21917E+01
rms(prec ) = 0.26909E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.38143796
-Hartree energ DENC = -2933.73117578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69747059
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159953
eigenvalues EBANDS = -739.60051794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.51636765 eV
energy without entropy = -98.52796718 energy(sigma->0) = -98.52023416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8272966E+01 (-0.2896516E+01)
number of electron 49.9999980 magnetization
augmentation part 2.1158806 magnetization
Broyden mixing:
rms(total) = 0.11298E+01 rms(broyden)= 0.11294E+01
rms(prec ) = 0.12656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
1.1859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.38143796
-Hartree energ DENC = -3033.43682525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.19637007
PAW double counting = 3077.36826959 -3015.70644960
entropy T*S EENTRO = 0.01172269
eigenvalues EBANDS = -636.69307834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24340168 eV
energy without entropy = -90.25512437 energy(sigma->0) = -90.24730924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8469791E+00 (-0.1722831E+00)
number of electron 49.9999980 magnetization
augmentation part 2.0299096 magnetization
Broyden mixing:
rms(total) = 0.46590E+00 rms(broyden)= 0.46583E+00
rms(prec ) = 0.57300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
1.1208 1.4208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.38143796
-Hartree energ DENC = -3059.14833931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23469016
PAW double counting = 4646.34789074 -4584.79459734
entropy T*S EENTRO = 0.01165397
eigenvalues EBANDS = -612.06430997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.39642260 eV
energy without entropy = -89.40807657 energy(sigma->0) = -89.40030725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3782673E+00 (-0.5916193E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0509402 magnetization
Broyden mixing:
rms(total) = 0.16039E+00 rms(broyden)= 0.16037E+00
rms(prec ) = 0.22352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
2.1635 1.0964 1.0964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.38143796
-Hartree energ DENC = -3074.52736254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45760787
PAW double counting = 5333.96976268 -5272.41516007
entropy T*S EENTRO = 0.01162229
eigenvalues EBANDS = -597.53121468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01815530 eV
energy without entropy = -89.02977758 energy(sigma->0) = -89.02202939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8770789E-01 (-0.1296414E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0524801 magnetization
Broyden mixing:
rms(total) = 0.43884E-01 rms(broyden)= 0.43862E-01
rms(prec ) = 0.90330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4606
2.3319 1.1000 1.1000 1.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.38143796
-Hartree energ DENC = -3090.32132055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41947196
PAW double counting = 5615.43660237 -5553.93279851
entropy T*S EENTRO = 0.01162200
eigenvalues EBANDS = -582.56061383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.93044741 eV
energy without entropy = -88.94206941 energy(sigma->0) = -88.93432141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1059076E-01 (-0.3178847E-02)
number of electron 49.9999980 magnetization
augmentation part 2.0436720 magnetization
Broyden mixing:
rms(total) = 0.29707E-01 rms(broyden)= 0.29697E-01
rms(prec ) = 0.58843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5942
2.3932 2.3932 0.9305 1.1272 1.1272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.38143796
-Hartree energ DENC = -3098.14033215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73568273
PAW double counting = 5649.61449911 -5588.12098446
entropy T*S EENTRO = 0.01162553
eigenvalues EBANDS = -575.03693657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.91985664 eV
energy without entropy = -88.93148218 energy(sigma->0) = -88.92373182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.2223299E-02 (-0.9843276E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0480562 magnetization
Broyden mixing:
rms(total) = 0.13283E-01 rms(broyden)= 0.13278E-01
rms(prec ) = 0.32262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5330
2.6168 2.2734 1.0294 1.0294 1.1243 1.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.38143796
-Hartree energ DENC = -3101.56477273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75303235
PAW double counting = 5586.20591735 -5524.67382798
entropy T*S EENTRO = 0.01162893
eigenvalues EBANDS = -571.67064702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.92207994 eV
energy without entropy = -88.93370887 energy(sigma->0) = -88.92595625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2069633E-02 (-0.2158800E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0463692 magnetization
Broyden mixing:
rms(total) = 0.97997E-02 rms(broyden)= 0.97983E-02
rms(prec ) = 0.22881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6341
3.0024 2.5598 1.3576 1.3576 0.9323 1.1144 1.1144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.38143796
-Hartree energ DENC = -3103.88570047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83038969
PAW double counting = 5595.30913702 -5533.77677771
entropy T*S EENTRO = 0.01162750
eigenvalues EBANDS = -569.42941476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.92414958 eV
energy without entropy = -88.93577708 energy(sigma->0) = -88.92802541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.5250770E-02 (-0.2693101E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0477053 magnetization
Broyden mixing:
rms(total) = 0.85958E-02 rms(broyden)= 0.85924E-02
rms(prec ) = 0.14181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6338
3.3712 2.3899 2.1619 0.9173 1.1012 1.1012 1.0137 1.0137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.38143796
-Hartree energ DENC = -3105.66761380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83341659
PAW double counting = 5580.89869345 -5519.35382067
entropy T*S EENTRO = 0.01162541
eigenvalues EBANDS = -567.66829048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.92940035 eV
energy without entropy = -88.94102576 energy(sigma->0) = -88.93327548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2180997E-02 (-0.6385638E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0463416 magnetization
Broyden mixing:
rms(total) = 0.41367E-02 rms(broyden)= 0.41352E-02
rms(prec ) = 0.82347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7284
4.3204 2.5310 2.3225 1.1768 1.1768 1.1379 1.1379 0.9424 0.8096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.38143796
-Hartree energ DENC = -3106.46448144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85556986
PAW double counting = 5588.17483116 -5526.63277768
entropy T*S EENTRO = 0.01162664
eigenvalues EBANDS = -566.89293904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.93158134 eV
energy without entropy = -88.94320798 energy(sigma->0) = -88.93545689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2948112E-02 (-0.1046684E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0455342 magnetization
Broyden mixing:
rms(total) = 0.47753E-02 rms(broyden)= 0.47715E-02
rms(prec ) = 0.69830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7950
5.4295 2.6904 2.1827 1.5092 1.0999 1.0999 0.9462 0.9462 1.0231 1.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.38143796
-Hartree energ DENC = -3106.91180359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85640609
PAW double counting = 5588.55166792 -5527.01036628
entropy T*S EENTRO = 0.01162816
eigenvalues EBANDS = -566.44865091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.93452946 eV
energy without entropy = -88.94615761 energy(sigma->0) = -88.93840551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 933
total energy-change (2. order) :-0.1183092E-02 (-0.2712419E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0461324 magnetization
Broyden mixing:
rms(total) = 0.20236E-02 rms(broyden)= 0.20224E-02
rms(prec ) = 0.34402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7547
5.6423 2.5068 2.5068 1.0789 1.0789 1.0637 1.0637 1.2930 1.2127 1.0146
0.8398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.38143796
-Hartree energ DENC = -3106.90370693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84814324
PAW double counting = 5587.11801262 -5525.57580255
entropy T*S EENTRO = 0.01162718
eigenvalues EBANDS = -566.45057525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.93571255 eV
energy without entropy = -88.94733973 energy(sigma->0) = -88.93958827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.1073845E-02 (-0.2303350E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0459134 magnetization
Broyden mixing:
rms(total) = 0.20508E-02 rms(broyden)= 0.20494E-02
rms(prec ) = 0.29443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9127
6.8631 3.2761 2.5662 2.0363 0.9983 0.9983 1.1438 1.1438 1.0382 1.0382
0.9252 0.9252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.38143796
-Hartree energ DENC = -3106.98841296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84983005
PAW double counting = 5589.98629408 -5528.44479362
entropy T*S EENTRO = 0.01162681
eigenvalues EBANDS = -566.36791990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.93678639 eV
energy without entropy = -88.94841320 energy(sigma->0) = -88.94066200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.5163656E-03 (-0.7202851E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0462905 magnetization
Broyden mixing:
rms(total) = 0.14978E-02 rms(broyden)= 0.14975E-02
rms(prec ) = 0.19929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8695
7.0371 3.4474 2.6269 2.0756 1.2975 1.1080 1.1080 0.9818 0.9818 0.8998
0.8898 0.9249 0.9249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.38143796
-Hartree energ DENC = -3106.90101302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84295054
PAW double counting = 5588.41833634 -5526.87605786
entropy T*S EENTRO = 0.01162701
eigenvalues EBANDS = -566.44973491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.93730276 eV
energy without entropy = -88.94892976 energy(sigma->0) = -88.94117843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1612222E-03 (-0.5517821E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0462511 magnetization
Broyden mixing:
rms(total) = 0.64621E-03 rms(broyden)= 0.64486E-03
rms(prec ) = 0.89522E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8786
7.1552 3.6884 2.4370 2.4370 1.6106 1.0150 1.0150 1.1057 1.1057 0.9918
0.9918 0.9777 0.9777 0.7920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.38143796
-Hartree energ DENC = -3106.90806763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84343211
PAW double counting = 5588.41286181 -5526.87081810
entropy T*S EENTRO = 0.01162725
eigenvalues EBANDS = -566.44308858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.93746398 eV
energy without entropy = -88.94909123 energy(sigma->0) = -88.94133973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.1170560E-03 (-0.1204722E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0461848 magnetization
Broyden mixing:
rms(total) = 0.42699E-03 rms(broyden)= 0.42685E-03
rms(prec ) = 0.57436E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9491
7.5859 4.3061 2.6953 2.4236 2.0627 0.9766 0.9766 1.1029 1.1029 1.1797
1.0525 0.9355 0.8695 0.9837 0.9837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.38143796
-Hartree energ DENC = -3106.88870091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84261438
PAW double counting = 5588.16124839 -5526.61922041
entropy T*S EENTRO = 0.01162712
eigenvalues EBANDS = -566.46173876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.93758104 eV
energy without entropy = -88.94920815 energy(sigma->0) = -88.94145674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.5345287E-04 (-0.7376714E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0461458 magnetization
Broyden mixing:
rms(total) = 0.29959E-03 rms(broyden)= 0.29951E-03
rms(prec ) = 0.38973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9516
7.8117 4.6381 2.6338 2.6338 1.9948 1.6420 0.9970 0.9970 1.0834 1.0834
1.0684 1.0684 0.9258 0.9322 0.9322 0.7841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.38143796
-Hartree energ DENC = -3106.88938846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84305871
PAW double counting = 5588.27162833 -5526.72953523
entropy T*S EENTRO = 0.01162709
eigenvalues EBANDS = -566.46161409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.93763449 eV
energy without entropy = -88.94926158 energy(sigma->0) = -88.94151019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1515594E-04 (-0.2538368E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0461750 magnetization
Broyden mixing:
rms(total) = 0.13337E-03 rms(broyden)= 0.13329E-03
rms(prec ) = 0.17747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9394
7.8390 4.8432 2.7952 2.6826 1.6439 1.6439 1.0084 1.0084 1.1921 1.1921
1.2356 1.2356 0.9638 0.9638 0.9411 0.8907 0.8907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.38143796
-Hartree energ DENC = -3106.88235297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84262062
PAW double counting = 5587.94267689 -5526.40042618
entropy T*S EENTRO = 0.01162711
eigenvalues EBANDS = -566.46838427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.93764965 eV
energy without entropy = -88.94927676 energy(sigma->0) = -88.94152535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 433
total energy-change (2. order) :-0.5650024E-05 (-0.1466469E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0461750 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.38143796
-Hartree energ DENC = -3106.88438503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84266339
PAW double counting = 5587.95397977 -5526.41173838
entropy T*S EENTRO = 0.01162713
eigenvalues EBANDS = -566.46639133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.93765530 eV
energy without entropy = -88.94928242 energy(sigma->0) = -88.94153101
--------------------------------------------------------------------------------------------------------
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 -79.5431 2 -79.4029 3 -79.7607 4 -80.3929 5 -93.0498
6 -92.9043 7 -93.5822 8 -93.1181 9 -39.6929 10 -39.7384
11 -39.4794 12 -39.4575 13 -39.9671 14 -39.9204 15 -39.4044
16 -38.9528 17 -39.5699 18 -43.1715
E-fermi : -5.1776 XC(G=0): -2.5888 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6654 2.00000
2 -24.0315 2.00000
3 -23.6122 2.00000
4 -23.1702 2.00000
5 -14.7830 2.00000
6 -13.4615 2.00000
7 -13.1359 2.00000
8 -11.5477 2.00000
9 -10.5648 2.00000
10 -10.1831 2.00000
11 -9.5302 2.00000
12 -9.3341 2.00000
13 -9.1972 2.00000
14 -8.9036 2.00000
15 -8.3606 2.00000
16 -8.2490 2.00000
17 -8.1493 2.00000
18 -7.3914 2.00000
19 -7.2201 2.00000
20 -6.9644 2.00000
21 -6.9446 2.00000
22 -6.3841 2.00000
23 -6.2549 2.00000
24 -5.8400 2.00003
25 -5.3418 1.99037
26 -0.1677 -0.00000
27 0.0535 -0.00000
28 0.2717 0.00000
29 0.6882 0.00000
30 0.8682 0.00000
31 1.0083 0.00000
32 1.3343 0.00000
33 1.5688 0.00000
34 1.6201 0.00000
35 1.6516 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6659 2.00000
2 -24.0319 2.00000
3 -23.6127 2.00000
4 -23.1707 2.00000
5 -14.7832 2.00000
6 -13.4620 2.00000
7 -13.1361 2.00000
8 -11.5484 2.00000
9 -10.5637 2.00000
10 -10.1841 2.00000
11 -9.5306 2.00000
12 -9.3352 2.00000
13 -9.1979 2.00000
14 -8.9027 2.00000
15 -8.3609 2.00000
16 -8.2496 2.00000
17 -8.1506 2.00000
18 -7.3921 2.00000
19 -7.2211 2.00000
20 -6.9656 2.00000
21 -6.9466 2.00000
22 -6.3851 2.00000
23 -6.2539 2.00000
24 -5.8429 2.00003
25 -5.3428 1.99290
26 -0.1300 -0.00000
27 0.2319 0.00000
28 0.2935 0.00000
29 0.5860 0.00000
30 0.7464 0.00000
31 0.9856 0.00000
32 1.1311 0.00000
33 1.5058 0.00000
34 1.5271 0.00000
35 1.7294 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6658 2.00000
2 -24.0319 2.00000
3 -23.6127 2.00000
4 -23.1708 2.00000
5 -14.7825 2.00000
6 -13.4635 2.00000
7 -13.1365 2.00000
8 -11.5467 2.00000
9 -10.5602 2.00000
10 -10.1835 2.00000
11 -9.5341 2.00000
12 -9.3450 2.00000
13 -9.1967 2.00000
14 -8.9020 2.00000
15 -8.3615 2.00000
16 -8.2496 2.00000
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19 -7.2149 2.00000
20 -6.9611 2.00000
21 -6.9415 2.00000
22 -6.3833 2.00000
23 -6.2535 2.00000
24 -5.8482 2.00002
25 -5.3506 2.00972
26 -0.1362 -0.00000
27 0.0764 -0.00000
28 0.3065 0.00000
29 0.7070 0.00000
30 0.8721 0.00000
31 1.0334 0.00000
32 1.2673 0.00000
33 1.3776 0.00000
34 1.5454 0.00000
35 1.6179 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6658 2.00000
2 -24.0320 2.00000
3 -23.6126 2.00000
4 -23.1707 2.00000
5 -14.7833 2.00000
6 -13.4619 2.00000
7 -13.1361 2.00000
8 -11.5483 2.00000
9 -10.5645 2.00000
10 -10.1835 2.00000
11 -9.5305 2.00000
12 -9.3345 2.00000
13 -9.1991 2.00000
14 -8.9038 2.00000
15 -8.3600 2.00000
16 -8.2500 2.00000
17 -8.1501 2.00000
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20 -6.9634 2.00000
21 -6.9455 2.00000
22 -6.3865 2.00000
23 -6.2556 2.00000
24 -5.8406 2.00003
25 -5.3416 1.99010
26 -0.1589 -0.00000
27 0.1546 0.00000
28 0.2881 0.00000
29 0.5652 0.00000
30 0.8426 0.00000
31 1.0467 0.00000
32 1.2591 0.00000
33 1.4519 0.00000
34 1.5413 0.00000
35 1.7353 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.6658 2.00000
2 -24.0320 2.00000
3 -23.6126 2.00000
4 -23.1707 2.00000
5 -14.7825 2.00000
6 -13.4636 2.00000
7 -13.1365 2.00000
8 -11.5468 2.00000
9 -10.5589 2.00000
10 -10.1839 2.00000
11 -9.5340 2.00000
12 -9.3456 2.00000
13 -9.1970 2.00000
14 -8.9006 2.00000
15 -8.3614 2.00000
16 -8.2497 2.00000
17 -8.1482 2.00000
18 -7.3928 2.00000
19 -7.2147 2.00000
20 -6.9616 2.00000
21 -6.9427 2.00000
22 -6.3834 2.00000
23 -6.2518 2.00000
24 -5.8507 2.00002
25 -5.3507 2.00987
26 -0.0943 -0.00000
27 0.1955 0.00000
28 0.3750 0.00000
29 0.6472 0.00000
30 0.7762 0.00000
31 1.0162 0.00000
32 1.1812 0.00000
33 1.3746 0.00000
34 1.4312 0.00000
35 1.5086 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6658 2.00000
2 -24.0320 2.00000
3 -23.6127 2.00000
4 -23.1707 2.00000
5 -14.7825 2.00000
6 -13.4635 2.00000
7 -13.1364 2.00000
8 -11.5467 2.00000
9 -10.5598 2.00000
10 -10.1834 2.00000
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12 -9.3449 2.00000
13 -9.1981 2.00000
14 -8.9020 2.00000
15 -8.3604 2.00000
16 -8.2502 2.00000
17 -8.1473 2.00000
18 -7.3930 2.00000
19 -7.2155 2.00000
20 -6.9592 2.00000
21 -6.9418 2.00000
22 -6.3849 2.00000
23 -6.2535 2.00000
24 -5.8482 2.00002
25 -5.3497 2.00793
26 -0.1523 -0.00000
27 0.0995 -0.00000
28 0.4278 0.00000
29 0.7124 0.00000
30 0.8956 0.00000
31 1.0419 0.00000
32 1.1482 0.00000
33 1.3414 0.00000
34 1.4139 0.00000
35 1.6064 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6659 2.00000
2 -24.0319 2.00000
3 -23.6127 2.00000
4 -23.1707 2.00000
5 -14.7832 2.00000
6 -13.4620 2.00000
7 -13.1361 2.00000
8 -11.5485 2.00000
9 -10.5632 2.00000
10 -10.1840 2.00000
11 -9.5305 2.00000
12 -9.3352 2.00000
13 -9.1995 2.00000
14 -8.9024 2.00000
15 -8.3598 2.00000
16 -8.2501 2.00000
17 -8.1508 2.00000
18 -7.3919 2.00000
19 -7.2216 2.00000
20 -6.9637 2.00000
21 -6.9466 2.00000
22 -6.3867 2.00000
23 -6.2538 2.00000
24 -5.8428 2.00003
25 -5.3421 1.99111
26 -0.1592 -0.00000
27 0.3022 0.00000
28 0.3590 0.00000
29 0.6263 0.00000
30 0.7651 0.00000
31 0.9278 0.00000
32 1.2326 0.00000
33 1.3599 0.00000
34 1.5749 0.00000
35 1.6112 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.6654 2.00000
2 -24.0316 2.00000
3 -23.6123 2.00000
4 -23.1703 2.00000
5 -14.7823 2.00000
6 -13.4633 2.00000
7 -13.1362 2.00000
8 -11.5465 2.00000
9 -10.5582 2.00000
10 -10.1836 2.00000
11 -9.5337 2.00000
12 -9.3453 2.00000
13 -9.1983 2.00000
14 -8.9001 2.00000
15 -8.3600 2.00000
16 -8.2497 2.00000
17 -8.1477 2.00000
18 -7.3922 2.00000
19 -7.2148 2.00000
20 -6.9596 2.00000
21 -6.9421 2.00000
22 -6.3844 2.00000
23 -6.2512 2.00000
24 -5.8499 2.00002
25 -5.3497 2.00781
26 -0.1374 -0.00000
27 0.2165 0.00000
28 0.4745 0.00000
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30 0.8744 0.00000
31 1.1190 0.00000
32 1.1941 0.00000
33 1.2728 0.00000
34 1.3977 0.00000
35 1.6175 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
13.654 -16.728 -0.050 -0.024 0.012 0.062 0.030 -0.015
-16.728 20.523 0.063 0.031 -0.015 -0.080 -0.039 0.019
-0.050 0.063 -10.227 0.013 -0.041 12.629 -0.017 0.055
-0.024 0.031 0.013 -10.220 0.059 -0.017 12.619 -0.079
0.012 -0.015 -0.041 0.059 -10.308 0.055 -0.079 12.737
0.062 -0.080 12.629 -0.017 0.055 -15.513 0.023 -0.074
0.030 -0.039 -0.017 12.619 -0.079 0.023 -15.500 0.106
-0.015 0.019 0.055 -0.079 12.737 -0.074 0.106 -15.659
total augmentation occupancy for first ion, spin component: 1
3.021 0.578 0.177 0.084 -0.042 0.072 0.034 -0.017
0.578 0.144 0.161 0.077 -0.038 0.033 0.015 -0.008
0.177 0.161 2.293 -0.026 0.076 0.296 -0.018 0.056
0.084 0.077 -0.026 2.299 -0.123 -0.018 0.288 -0.081
-0.042 -0.038 0.076 -0.123 2.453 0.055 -0.081 0.405
0.072 0.033 0.296 -0.018 0.055 0.043 -0.005 0.016
0.034 0.015 -0.018 0.288 -0.081 -0.005 0.042 -0.023
-0.017 -0.008 0.056 -0.081 0.405 0.016 -0.023 0.075
------------------------ 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 -13.20667 1322.49106 -167.90509 -85.56837 -89.06749 -714.00020
Hartree 738.77907 1721.39462 646.72116 -51.93089 -52.29303 -490.37031
E(xc) -204.32648 -203.43861 -204.47532 -0.04266 -0.34471 -0.68530
Local -1308.25594 -3594.02324 -1071.03024 133.25987 134.01894 1188.07737
n-local 13.81577 14.52419 16.06548 -1.85078 1.28904 1.48328
augment 7.87523 6.47797 7.87406 0.53143 0.21150 0.42992
Kinetic 755.34632 721.54345 762.95501 7.03460 5.51543 13.76553
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4396574 -3.4974891 -2.2618962 1.4331902 -0.6703234 -1.2997140
in kB -3.9087638 -5.6035977 -3.6239588 2.2962249 -1.0739770 -2.0823723
external PRESSURE = -4.3787734 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
-----------------------------------------------------------------------------------------------
-.476E+02 0.207E+03 0.725E+02 0.525E+02 -.227E+03 -.823E+02 -.483E+01 0.201E+02 0.970E+01 0.741E-04 -.643E-03 -.343E-03
-.832E+02 -.358E+02 0.152E+03 0.764E+02 0.360E+02 -.163E+03 0.673E+01 -.117E+00 0.112E+02 0.253E-03 0.988E-04 -.198E-03
0.552E+02 0.648E+02 -.178E+03 -.448E+02 -.693E+02 0.191E+03 -.108E+02 0.520E+01 -.124E+02 -.274E-03 0.405E-04 0.196E-03
0.801E+02 -.130E+03 -.279E+02 -.714E+02 0.124E+03 0.241E+02 -.918E+01 0.596E+01 0.383E+01 -.137E-03 0.508E-03 0.177E-04
0.125E+03 0.146E+03 -.136E+02 -.127E+03 -.148E+03 0.139E+02 0.149E+01 0.224E+01 0.326E-01 0.336E-03 -.466E-03 -.490E-03
-.178E+03 0.606E+02 0.463E+02 0.181E+03 -.622E+02 -.459E+02 -.357E+01 0.141E+01 -.370E+00 -.476E-04 -.767E-03 0.300E-04
0.112E+03 -.732E+02 -.149E+03 -.114E+03 0.732E+02 0.152E+03 0.193E+01 -.447E+00 -.288E+01 -.251E-03 0.233E-03 0.320E-03
-.555E+02 -.145E+03 0.624E+02 0.655E+02 0.151E+03 -.666E+02 -.959E+01 -.552E+01 0.379E+01 0.125E-03 0.634E-03 -.181E-03
0.107E+02 0.420E+02 -.310E+02 -.107E+02 -.448E+02 0.332E+02 0.221E-01 0.248E+01 -.215E+01 -.647E-05 -.804E-04 -.193E-04
0.468E+02 0.159E+02 0.261E+02 -.495E+02 -.159E+02 -.281E+02 0.256E+01 -.666E-01 0.191E+01 -.452E-04 -.442E-04 -.427E-04
-.334E+02 0.232E+02 0.387E+02 0.348E+02 -.245E+02 -.415E+02 -.143E+01 0.152E+01 0.247E+01 0.426E-04 -.862E-04 -.468E-04
-.474E+02 0.576E+01 -.276E+02 0.495E+02 -.548E+01 0.301E+02 -.213E+01 -.135E+00 -.234E+01 0.702E-04 -.368E-04 0.508E-05
0.499E+02 -.983E+01 -.145E+02 -.524E+02 0.101E+02 0.144E+02 0.302E+01 -.220E+00 -.937E-01 -.564E-04 0.136E-05 0.309E-04
-.544E+01 -.192E+02 -.487E+02 0.655E+01 0.201E+02 0.510E+02 -.116E+01 -.967E+00 -.271E+01 -.358E-05 0.397E-04 0.693E-04
0.118E+02 -.447E+02 0.242E+02 -.126E+02 0.466E+02 -.250E+02 0.724E+00 -.206E+01 0.824E+00 0.332E-04 0.101E-03 -.452E-04
-.136E+02 -.256E+02 0.443E+02 0.145E+02 0.264E+02 -.473E+02 -.551E+00 -.943E+00 0.285E+01 0.324E-04 0.948E-04 -.392E-04
-.397E+02 -.300E+02 -.220E+02 0.418E+02 0.312E+02 0.241E+02 -.201E+01 -.109E+01 -.220E+01 0.222E-04 0.812E-04 -.292E-04
0.389E+02 -.757E+02 0.329E+02 -.404E+02 0.793E+02 -.344E+02 0.135E+01 -.373E+01 0.218E+01 -.207E-04 0.208E-03 -.996E-04
-----------------------------------------------------------------------------------------------
0.274E+02 -.236E+02 -.136E+02 0.497E-13 -.114E-12 -.782E-13 -.274E+02 0.236E+02 0.136E+02 0.148E-03 -.834E-04 -.864E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69733 2.25274 4.82480 0.068622 -0.199011 -0.145276
5.27358 4.75943 4.09068 -0.111252 0.112851 0.004785
3.34734 3.65252 6.62978 -0.364419 0.700833 0.464735
3.49968 6.06227 5.60262 -0.394963 0.021689 0.028368
3.32656 2.29817 5.69673 -0.120219 0.194603 0.277791
5.90556 3.29047 4.41146 -0.000088 -0.115728 0.062471
2.85960 5.20508 6.89678 -0.020576 -0.504143 0.055597
5.01947 6.39826 4.30265 0.370198 0.252684 -0.412750
3.30683 1.17397 6.64375 -0.037661 -0.337430 0.060142
2.13630 2.32900 4.81288 -0.077367 -0.044950 -0.112877
6.55788 2.62688 3.26296 0.018609 0.205244 -0.314092
6.89593 3.37030 5.51312 0.029332 0.138147 0.186123
1.34754 5.32717 6.92418 0.473272 0.015868 -0.153113
3.43327 5.68412 8.20820 -0.060830 -0.121861 -0.421792
3.91149 7.60683 4.22446 -0.043483 -0.142065 -0.023656
5.32361 6.83550 2.90992 0.382802 -0.139218 -0.164492
5.95887 6.90514 5.33155 0.064592 0.111045 -0.052588
3.30002 6.94733 5.02406 -0.176571 -0.148557 0.660626
-----------------------------------------------------------------------------------
total drift: -0.001911 0.011886 0.007472
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.9376552956 eV
energy without entropy= -88.9492824244 energy(sigma->0) = -88.94153101
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.006 4.222
2 1.233 2.975 0.004 4.212
3 1.234 2.975 0.005 4.214
4 1.247 2.945 0.006 4.198
5 0.676 0.972 0.316 1.963
6 0.671 0.964 0.313 1.949
7 0.670 0.929 0.278 1.878
8 0.660 0.896 0.240 1.795
9 0.155 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.148 0.001 0.000 0.149
14 0.149 0.001 0.000 0.149
15 0.150 0.001 0.000 0.151
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.122 0.005 0.000 0.128
--------------------------------------------------
tot 9.12 15.64 1.17 25.93
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.684
User time (sec): 159.833
System time (sec): 0.852
Elapsed time (sec): 160.900
Maximum memory used (kb): 892496.
Average memory used (kb): N/A
Minor page faults: 168935
Major page faults: 0
Voluntary context switches: 4667