iterations/neb0_image05_iter43_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 22:28:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.226 0.483- 5 1.62 6 1.65
2 0.529 0.476 0.408- 6 1.63 8 1.68
3 0.335 0.369 0.660- 7 1.61 5 1.64
4 0.350 0.609 0.564- 18 1.11 7 1.67 8 2.06
5 0.333 0.231 0.570- 9 1.47 10 1.47 1 1.62 3 1.64
6 0.591 0.328 0.440- 12 1.48 11 1.48 2 1.63 1 1.65
7 0.285 0.520 0.690- 14 1.50 13 1.51 3 1.61 4 1.67
8 0.501 0.640 0.428- 17 1.49 16 1.50 15 1.67 2 1.68 4 2.06
9 0.331 0.118 0.663- 5 1.47
10 0.215 0.233 0.482- 5 1.47
11 0.657 0.258 0.328- 6 1.48
12 0.690 0.335 0.550- 6 1.48
13 0.134 0.531 0.695- 7 1.51
14 0.342 0.567 0.821- 7 1.50
15 0.387 0.762 0.424- 8 1.67
16 0.535 0.684 0.288- 8 1.50
17 0.595 0.688 0.534- 8 1.49
18 0.330 0.697 0.500- 4 1.11
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)
0.469326870 0.226387620 0.483412470
0.529123300 0.475881000 0.407685570
0.334567710 0.369046840 0.660022380
0.349552150 0.608596600 0.564142030
0.332975850 0.231310210 0.570428460
0.590977880 0.328444630 0.440379800
0.285169790 0.519750790 0.690461610
0.501498130 0.640430000 0.428203030
0.330814010 0.118024130 0.663327000
0.215075800 0.232789350 0.482182730
0.657470740 0.258360910 0.327851200
0.689910450 0.334902190 0.550459890
0.134380000 0.530517980 0.694874070
0.342321910 0.567109310 0.821253240
0.386998000 0.762203300 0.424262780
0.534885610 0.684081930 0.288172290
0.594963380 0.687696400 0.533852040
0.330074550 0.696984760 0.500087380
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)
0.46932687 0.22638762 0.48341247
0.52912330 0.47588100 0.40768557
0.33456771 0.36904684 0.66002238
0.34955215 0.60859660 0.56414203
0.33297585 0.23131021 0.57042846
0.59097788 0.32844463 0.44037980
0.28516979 0.51975079 0.69046161
0.50149813 0.64043000 0.42820303
0.33081401 0.11802413 0.66332700
0.21507580 0.23278935 0.48218273
0.65747074 0.25836091 0.32785120
0.68991045 0.33490219 0.55045989
0.13438000 0.53051798 0.69487407
0.34232191 0.56710931 0.82125324
0.38699800 0.76220330 0.42426278
0.53488561 0.68408193 0.28817229
0.59496338 0.68769640 0.53385204
0.33007455 0.69698476 0.50008738
position of ions in cartesian coordinates (Angst):
4.69326870 2.26387620 4.83412470
5.29123300 4.75881000 4.07685570
3.34567710 3.69046840 6.60022380
3.49552150 6.08596600 5.64142030
3.32975850 2.31310210 5.70428460
5.90977880 3.28444630 4.40379800
2.85169790 5.19750790 6.90461610
5.01498130 6.40430000 4.28203030
3.30814010 1.18024130 6.63327000
2.15075800 2.32789350 4.82182730
6.57470740 2.58360910 3.27851200
6.89910450 3.34902190 5.50459890
1.34380000 5.30517980 6.94874070
3.42321910 5.67109310 8.21253240
3.86998000 7.62203300 4.24262780
5.34885610 6.84081930 2.88172290
5.94963380 6.87696400 5.33852040
3.30074550 6.96984760 5.00087380
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4062 (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) : 0.3732365E+03 (-0.1431275E+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 = 1138.92698473
-Hartree energ DENC = -2931.04474501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67870730
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00112802
eigenvalues EBANDS = -268.05034798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.23654505 eV
energy without entropy = 373.23541703 energy(sigma->0) = 373.23616904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3688294E+03 (-0.3571216E+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 = 1138.92698473
-Hartree energ DENC = -2931.04474501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67870730
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00562474
eigenvalues EBANDS = -636.88421339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.40717636 eV
energy without entropy = 4.40155161 energy(sigma->0) = 4.40530144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9794929E+02 (-0.9757689E+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 = 1138.92698473
-Hartree energ DENC = -2931.04474501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67870730
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01202619
eigenvalues EBANDS = -734.83989985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.54210865 eV
energy without entropy = -93.55413484 energy(sigma->0) = -93.54611738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4846843E+01 (-0.4832038E+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 = 1138.92698473
-Hartree energ DENC = -2931.04474501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67870730
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01164013
eigenvalues EBANDS = -739.68635681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.38895167 eV
energy without entropy = -98.40059180 energy(sigma->0) = -98.39283172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1024989E+00 (-0.1024613E+00)
number of electron 50.0000009 magnetization
augmentation part 2.6740805 magnetization
Broyden mixing:
rms(total) = 0.22073E+01 rms(broyden)= 0.22065E+01
rms(prec ) = 0.27056E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.92698473
-Hartree energ DENC = -2931.04474501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.67870730
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01163425
eigenvalues EBANDS = -739.78884988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.49145062 eV
energy without entropy = -98.50308487 energy(sigma->0) = -98.49532870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8323200E+01 (-0.2932018E+01)
number of electron 50.0000009 magnetization
augmentation part 2.1168454 magnetization
Broyden mixing:
rms(total) = 0.11401E+01 rms(broyden)= 0.11397E+01
rms(prec ) = 0.12740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1825
1.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.92698473
-Hartree energ DENC = -3031.68939669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.20596990
PAW double counting = 3093.30522417 -3031.65690432
entropy T*S EENTRO = 0.01243764
eigenvalues EBANDS = -635.90771736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16825073 eV
energy without entropy = -90.18068837 energy(sigma->0) = -90.17239661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8394979E+00 (-0.1693878E+00)
number of electron 50.0000009 magnetization
augmentation part 2.0317183 magnetization
Broyden mixing:
rms(total) = 0.46903E+00 rms(broyden)= 0.46896E+00
rms(prec ) = 0.57527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
1.1127 1.4270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.92698473
-Hartree energ DENC = -3057.26578586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22721376
PAW double counting = 4683.51768487 -4621.97877137
entropy T*S EENTRO = 0.01268480
eigenvalues EBANDS = -611.40391492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32875280 eV
energy without entropy = -89.34143760 energy(sigma->0) = -89.33298107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3782040E+00 (-0.5813438E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0525829 magnetization
Broyden mixing:
rms(total) = 0.16343E+00 rms(broyden)= 0.16341E+00
rms(prec ) = 0.22585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4516
2.1610 1.0969 1.0969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.92698473
-Hartree energ DENC = -3072.93191385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46102703
PAW double counting = 5391.25146631 -5329.71309222
entropy T*S EENTRO = 0.01252412
eigenvalues EBANDS = -596.59269608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.95054876 eV
energy without entropy = -88.96307289 energy(sigma->0) = -88.95472347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8891810E-01 (-0.1319394E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0535368 magnetization
Broyden mixing:
rms(total) = 0.44518E-01 rms(broyden)= 0.44495E-01
rms(prec ) = 0.89884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
2.3229 1.0906 1.0906 1.2934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.92698473
-Hartree energ DENC = -3088.89249694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42827920
PAW double counting = 5679.08805151 -5617.60271748
entropy T*S EENTRO = 0.01238496
eigenvalues EBANDS = -581.45726784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.86163066 eV
energy without entropy = -88.87401562 energy(sigma->0) = -88.86575898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.9834790E-02 (-0.2753665E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0460263 magnetization
Broyden mixing:
rms(total) = 0.29186E-01 rms(broyden)= 0.29178E-01
rms(prec ) = 0.59360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5863
2.3592 2.3592 0.9445 1.1342 1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.92698473
-Hartree energ DENC = -3096.13109587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72058300
PAW double counting = 5709.80699153 -5648.33062892
entropy T*S EENTRO = 0.01243281
eigenvalues EBANDS = -574.49221433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.85179587 eV
energy without entropy = -88.86422868 energy(sigma->0) = -88.85594014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.2544922E-02 (-0.1165708E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0508787 magnetization
Broyden mixing:
rms(total) = 0.14888E-01 rms(broyden)= 0.14878E-01
rms(prec ) = 0.33600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5027
2.4142 2.4142 0.9935 0.9935 1.1003 1.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.92698473
-Hartree energ DENC = -3100.01940568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76188338
PAW double counting = 5650.96053576 -5589.44721224
entropy T*S EENTRO = 0.01264351
eigenvalues EBANDS = -570.68492145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.85434079 eV
energy without entropy = -88.86698430 energy(sigma->0) = -88.85855530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1717930E-02 (-0.2732676E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0476824 magnetization
Broyden mixing:
rms(total) = 0.10710E-01 rms(broyden)= 0.10707E-01
rms(prec ) = 0.24537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5695
2.8285 2.4698 0.9055 1.1036 1.1036 1.2878 1.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.92698473
-Hartree energ DENC = -3102.21404521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83597752
PAW double counting = 5660.18686105 -5598.67744647
entropy T*S EENTRO = 0.01256498
eigenvalues EBANDS = -568.56210651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.85605872 eV
energy without entropy = -88.86862370 energy(sigma->0) = -88.86024705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.4821828E-02 (-0.4404352E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0492360 magnetization
Broyden mixing:
rms(total) = 0.10546E-01 rms(broyden)= 0.10539E-01
rms(prec ) = 0.16953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5622
3.2062 2.4341 1.8425 1.1051 1.1051 0.9204 0.9421 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.92698473
-Hartree energ DENC = -3104.05539055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84599249
PAW double counting = 5646.22498600 -5584.70109180
entropy T*S EENTRO = 0.01243422
eigenvalues EBANDS = -566.74994684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.86088055 eV
energy without entropy = -88.87331477 energy(sigma->0) = -88.86502529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1832822E-02 (-0.6721280E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0482840 magnetization
Broyden mixing:
rms(total) = 0.66942E-02 rms(broyden)= 0.66935E-02
rms(prec ) = 0.11161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6467
3.8820 2.6253 2.1111 1.1144 1.1144 1.1074 1.1074 0.9019 0.8564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.92698473
-Hartree energ DENC = -3104.83536100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86071117
PAW double counting = 5648.51152273 -5586.98886176
entropy T*S EENTRO = 0.01249974
eigenvalues EBANDS = -565.98536017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.86271337 eV
energy without entropy = -88.87521311 energy(sigma->0) = -88.86687995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2868480E-02 (-0.1795099E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0475379 magnetization
Broyden mixing:
rms(total) = 0.51429E-02 rms(broyden)= 0.51354E-02
rms(prec ) = 0.78549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7840
5.3866 2.7420 2.1430 1.4516 1.0333 1.0333 1.1022 1.1022 0.9589 0.8875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.92698473
-Hartree energ DENC = -3105.38124791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86332374
PAW double counting = 5647.89126964 -5586.36897251
entropy T*S EENTRO = 0.01259410
eigenvalues EBANDS = -565.44468483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.86558186 eV
energy without entropy = -88.87817595 energy(sigma->0) = -88.86977989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.1771338E-02 (-0.4139817E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0478008 magnetization
Broyden mixing:
rms(total) = 0.24971E-02 rms(broyden)= 0.24963E-02
rms(prec ) = 0.39752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7241
5.5149 2.6395 2.3584 1.0151 1.0151 1.2300 1.2300 1.0678 1.0678 0.8355
0.9909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.92698473
-Hartree energ DENC = -3105.50047862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85775120
PAW double counting = 5647.52593678 -5586.00247134
entropy T*S EENTRO = 0.01253283
eigenvalues EBANDS = -565.32275996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.86735319 eV
energy without entropy = -88.87988602 energy(sigma->0) = -88.87153080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.9266769E-03 (-0.2028208E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0474990 magnetization
Broyden mixing:
rms(total) = 0.15165E-02 rms(broyden)= 0.15145E-02
rms(prec ) = 0.26038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8835
6.7049 3.0780 2.5498 2.0083 1.0159 1.0159 1.1599 1.1599 1.0558 1.0558
0.8989 0.8989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.92698473
-Hartree energ DENC = -3105.64674126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86232949
PAW double counting = 5650.81321510 -5589.29087177
entropy T*S EENTRO = 0.01252686
eigenvalues EBANDS = -565.18087420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.86827987 eV
energy without entropy = -88.88080673 energy(sigma->0) = -88.87245549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.8532898E-03 (-0.1178396E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0479266 magnetization
Broyden mixing:
rms(total) = 0.10385E-02 rms(broyden)= 0.10379E-02
rms(prec ) = 0.15032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8417
6.9178 3.2765 2.6236 2.0645 1.0149 1.0149 1.1895 1.1027 1.1027 0.9338
0.8349 0.9329 0.9329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.92698473
-Hartree energ DENC = -3105.55509528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85430680
PAW double counting = 5649.62046300 -5588.09752893
entropy T*S EENTRO = 0.01253284
eigenvalues EBANDS = -565.26594751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.86913316 eV
energy without entropy = -88.88166600 energy(sigma->0) = -88.87331077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1618900E-03 (-0.1174105E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0479173 magnetization
Broyden mixing:
rms(total) = 0.56878E-03 rms(broyden)= 0.56867E-03
rms(prec ) = 0.85595E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9303
7.3189 3.8180 2.5787 2.3483 1.6993 1.0120 1.0120 1.1919 1.1919 1.0651
1.0651 0.9328 0.9328 0.8573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.92698473
-Hartree energ DENC = -3105.55977970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85460105
PAW double counting = 5649.79994025 -5588.27720524
entropy T*S EENTRO = 0.01253332
eigenvalues EBANDS = -565.26152066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.86929505 eV
energy without entropy = -88.88182837 energy(sigma->0) = -88.87347282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 539
total energy-change (2. order) :-0.1714103E-03 (-0.3797384E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0477987 magnetization
Broyden mixing:
rms(total) = 0.63563E-03 rms(broyden)= 0.63504E-03
rms(prec ) = 0.83015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9029
7.4775 4.2110 2.5874 2.3258 1.7727 1.0148 1.0148 1.0734 1.0734 1.1071
1.1071 1.0012 1.0012 0.8881 0.8881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.92698473
-Hartree energ DENC = -3105.53334429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85369436
PAW double counting = 5649.68086528 -5588.15819720
entropy T*S EENTRO = 0.01252914
eigenvalues EBANDS = -565.28714967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.86946646 eV
energy without entropy = -88.88199560 energy(sigma->0) = -88.87364284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1939020E-04 (-0.3575818E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0478368 magnetization
Broyden mixing:
rms(total) = 0.33924E-03 rms(broyden)= 0.33919E-03
rms(prec ) = 0.44693E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9250
7.6517 4.3604 2.5839 2.5839 1.8344 1.2739 1.2739 1.0155 1.0155 1.1944
1.1944 1.0772 1.0772 0.9206 0.9206 0.8227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.92698473
-Hartree energ DENC = -3105.52539462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85329419
PAW double counting = 5649.39166478 -5587.86884954
entropy T*S EENTRO = 0.01252847
eigenvalues EBANDS = -565.29486506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.86948585 eV
energy without entropy = -88.88201432 energy(sigma->0) = -88.87366201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.3068140E-04 (-0.9628594E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0478844 magnetization
Broyden mixing:
rms(total) = 0.33597E-03 rms(broyden)= 0.33560E-03
rms(prec ) = 0.43081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9227
7.8174 4.7779 2.8133 2.6091 1.7572 1.7572 1.1149 1.1149 1.0292 1.0292
1.1307 1.1307 0.9639 0.9639 0.9545 0.8608 0.8608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.92698473
-Hartree energ DENC = -3105.52460387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85327388
PAW double counting = 5649.05620141 -5587.53330424
entropy T*S EENTRO = 0.01253139
eigenvalues EBANDS = -565.29575101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.86951653 eV
energy without entropy = -88.88204792 energy(sigma->0) = -88.87369366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6980770E-05 (-0.1825689E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0478844 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.92698473
-Hartree energ DENC = -3105.52822922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85352422
PAW double counting = 5649.20016752 -5587.67733619
entropy T*S EENTRO = 0.01253232
eigenvalues EBANDS = -565.29231809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.86952351 eV
energy without entropy = -88.88205583 energy(sigma->0) = -88.87370095
--------------------------------------------------------------------------------------------------------
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 -79.5496 2 -79.4475 3 -79.8085 4 -80.0983 5 -93.0300
6 -92.9284 7 -93.3648 8 -93.2989 9 -39.7320 10 -39.7368
11 -39.4863 12 -39.4354 13 -39.8411 14 -39.7612 15 -39.6393
16 -39.1222 17 -39.5937 18 -42.8233
E-fermi : -5.3591 XC(G=0): -2.5867 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4518 2.00000
2 -23.9623 2.00000
3 -23.6664 2.00000
4 -23.1794 2.00000
5 -14.6972 2.00000
6 -13.4399 2.00000
7 -13.1930 2.00000
8 -11.5226 2.00000
9 -10.5281 2.00000
10 -10.0721 2.00000
11 -9.5199 2.00000
12 -9.3659 2.00000
13 -9.1077 2.00000
14 -8.8704 2.00000
15 -8.3841 2.00000
16 -8.2391 2.00000
17 -8.0363 2.00000
18 -7.3429 2.00000
19 -7.2716 2.00000
20 -6.9616 2.00000
21 -6.9188 2.00000
22 -6.2768 2.00000
23 -6.2531 2.00000
24 -5.8489 2.00290
25 -5.5233 1.99043
26 -0.3332 -0.00000
27 0.0476 0.00000
28 0.3686 0.00000
29 0.6846 0.00000
30 0.8250 0.00000
31 1.0232 0.00000
32 1.3566 0.00000
33 1.5744 0.00000
34 1.6175 0.00000
35 1.6570 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4523 2.00000
2 -23.9628 2.00000
3 -23.6668 2.00000
4 -23.1799 2.00000
5 -14.6974 2.00000
6 -13.4403 2.00000
7 -13.1932 2.00000
8 -11.5233 2.00000
9 -10.5268 2.00000
10 -10.0735 2.00000
11 -9.5202 2.00000
12 -9.3671 2.00000
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14 -8.8695 2.00000
15 -8.3843 2.00000
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17 -8.0377 2.00000
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19 -7.2726 2.00000
20 -6.9637 2.00000
21 -6.9199 2.00000
22 -6.2768 2.00000
23 -6.2525 2.00000
24 -5.8522 2.00270
25 -5.5246 1.99339
26 -0.3027 -0.00000
27 0.2155 0.00000
28 0.3892 0.00000
29 0.6098 0.00000
30 0.7130 0.00000
31 1.0017 0.00000
32 1.1189 0.00000
33 1.4846 0.00000
34 1.5589 0.00000
35 1.7446 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4523 2.00000
2 -23.9628 2.00000
3 -23.6668 2.00000
4 -23.1799 2.00000
5 -14.6966 2.00000
6 -13.4423 2.00000
7 -13.1933 2.00000
8 -11.5214 2.00000
9 -10.5230 2.00000
10 -10.0727 2.00000
11 -9.5245 2.00000
12 -9.3763 2.00000
13 -9.1074 2.00000
14 -8.8690 2.00000
15 -8.3844 2.00000
16 -8.2393 2.00000
17 -8.0361 2.00000
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19 -7.2649 2.00000
20 -6.9601 2.00000
21 -6.9146 2.00000
22 -6.2766 2.00000
23 -6.2512 2.00000
24 -5.8599 2.00228
25 -5.5294 2.00416
26 -0.2966 -0.00000
27 0.0673 0.00000
28 0.3473 0.00000
29 0.6984 0.00000
30 0.9365 0.00000
31 1.0403 0.00000
32 1.2905 0.00000
33 1.3349 0.00000
34 1.5164 0.00000
35 1.6355 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4523 2.00000
2 -23.9628 2.00000
3 -23.6667 2.00000
4 -23.1799 2.00000
5 -14.6974 2.00000
6 -13.4402 2.00000
7 -13.1931 2.00000
8 -11.5232 2.00000
9 -10.5278 2.00000
10 -10.0726 2.00000
11 -9.5203 2.00000
12 -9.3664 2.00000
13 -9.1097 2.00000
14 -8.8706 2.00000
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16 -8.2402 2.00000
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18 -7.3435 2.00000
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20 -6.9625 2.00000
21 -6.9181 2.00000
22 -6.2792 2.00000
23 -6.2538 2.00000
24 -5.8492 2.00288
25 -5.5233 1.99044
26 -0.3257 -0.00000
27 0.1443 0.00000
28 0.3714 0.00000
29 0.5845 0.00000
30 0.8468 0.00000
31 1.0418 0.00000
32 1.2374 0.00000
33 1.4309 0.00000
34 1.5830 0.00000
35 1.7389 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4523 2.00000
2 -23.9628 2.00000
3 -23.6667 2.00000
4 -23.1799 2.00000
5 -14.6965 2.00000
6 -13.4424 2.00000
7 -13.1933 2.00000
8 -11.5214 2.00000
9 -10.5216 2.00000
10 -10.0735 2.00000
11 -9.5242 2.00000
12 -9.3770 2.00000
13 -9.1077 2.00000
14 -8.8676 2.00000
15 -8.3842 2.00000
16 -8.2393 2.00000
17 -8.0368 2.00000
18 -7.3440 2.00000
19 -7.2649 2.00000
20 -6.9614 2.00000
21 -6.9150 2.00000
22 -6.2755 2.00000
23 -6.2500 2.00000
24 -5.8627 2.00214
25 -5.5297 2.00470
26 -0.2697 -0.00000
27 0.1933 0.00000
28 0.4347 0.00000
29 0.6375 0.00000
30 0.8057 0.00000
31 1.0323 0.00000
32 1.1750 0.00000
33 1.3657 0.00000
34 1.4340 0.00000
35 1.5101 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4522 2.00000
2 -23.9629 2.00000
3 -23.6668 2.00000
4 -23.1799 2.00000
5 -14.6966 2.00000
6 -13.4422 2.00000
7 -13.1933 2.00000
8 -11.5214 2.00000
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10 -10.0726 2.00000
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12 -9.3763 2.00000
13 -9.1088 2.00000
14 -8.8688 2.00000
15 -8.3835 2.00000
16 -8.2399 2.00000
17 -8.0359 2.00000
18 -7.3440 2.00000
19 -7.2654 2.00000
20 -6.9603 2.00000
21 -6.9131 2.00000
22 -6.2782 2.00000
23 -6.2512 2.00000
24 -5.8596 2.00229
25 -5.5287 2.00248
26 -0.3085 -0.00000
27 0.1013 0.00000
28 0.4783 0.00000
29 0.6987 0.00000
30 0.9177 0.00000
31 1.0204 0.00000
32 1.1574 0.00000
33 1.3740 0.00000
34 1.4039 0.00000
35 1.6452 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4523 2.00000
2 -23.9627 2.00000
3 -23.6668 2.00000
4 -23.1798 2.00000
5 -14.6974 2.00000
6 -13.4403 2.00000
7 -13.1931 2.00000
8 -11.5234 2.00000
9 -10.5263 2.00000
10 -10.0734 2.00000
11 -9.5201 2.00000
12 -9.3671 2.00000
13 -9.1100 2.00000
14 -8.8691 2.00000
15 -8.3834 2.00000
16 -8.2403 2.00000
17 -8.0380 2.00000
18 -7.3432 2.00000
19 -7.2731 2.00000
20 -6.9637 2.00000
21 -6.9182 2.00000
22 -6.2785 2.00000
23 -6.2524 2.00000
24 -5.8518 2.00272
25 -5.5239 1.99169
26 -0.3175 -0.00000
27 0.3050 0.00000
28 0.4031 0.00000
29 0.6352 0.00000
30 0.7637 0.00000
31 0.9589 0.00000
32 1.2299 0.00000
33 1.3733 0.00000
34 1.5379 0.00000
35 1.6143 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4518 2.00000
2 -23.9624 2.00000
3 -23.6664 2.00000
4 -23.1795 2.00000
5 -14.6964 2.00000
6 -13.4421 2.00000
7 -13.1930 2.00000
8 -11.5211 2.00000
9 -10.5209 2.00000
10 -10.0732 2.00000
11 -9.5239 2.00000
12 -9.3766 2.00000
13 -9.1090 2.00000
14 -8.8669 2.00000
15 -8.3830 2.00000
16 -8.2395 2.00000
17 -8.0363 2.00000
18 -7.3432 2.00000
19 -7.2648 2.00000
20 -6.9608 2.00000
21 -6.9131 2.00000
22 -6.2767 2.00000
23 -6.2495 2.00000
24 -5.8616 2.00219
25 -5.5287 2.00260
26 -0.2954 -0.00000
27 0.2181 0.00000
28 0.5350 0.00000
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30 0.8903 0.00000
31 1.0935 0.00000
32 1.2141 0.00000
33 1.2757 0.00000
34 1.3874 0.00000
35 1.6086 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
13.655 -16.729 -0.049 -0.024 0.012 0.062 0.030 -0.015
-16.729 20.525 0.062 0.030 -0.015 -0.079 -0.038 0.020
-0.049 0.062 -10.227 0.014 -0.041 12.628 -0.018 0.054
-0.024 0.030 0.014 -10.222 0.061 -0.018 12.621 -0.081
0.012 -0.015 -0.041 0.061 -10.309 0.054 -0.081 12.739
0.062 -0.079 12.628 -0.018 0.054 -15.511 0.024 -0.073
0.030 -0.038 -0.018 12.621 -0.081 0.024 -15.502 0.109
-0.015 0.020 0.054 -0.081 12.739 -0.073 0.109 -15.660
total augmentation occupancy for first ion, spin component: 1
3.028 0.582 0.175 0.084 -0.045 0.071 0.034 -0.018
0.582 0.144 0.159 0.075 -0.038 0.033 0.015 -0.008
0.175 0.159 2.295 -0.026 0.074 0.295 -0.019 0.055
0.084 0.075 -0.026 2.304 -0.127 -0.018 0.291 -0.083
-0.045 -0.038 0.074 -0.127 2.463 0.055 -0.083 0.407
0.071 0.033 0.295 -0.018 0.055 0.043 -0.005 0.016
0.034 0.015 -0.019 0.291 -0.083 -0.005 0.043 -0.023
-0.018 -0.008 0.055 -0.083 0.407 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 -13.26177 1323.37463 -171.18802 -89.02897 -85.85141 -718.90611
Hartree 740.62309 1719.86075 645.05453 -52.82627 -49.66461 -492.60447
E(xc) -204.36313 -203.48733 -204.48484 -0.04092 -0.35803 -0.69129
Local -1309.76511 -3593.72617 -1066.15075 137.46364 128.73003 1194.77631
n-local 13.98300 15.02515 16.03198 -2.04021 1.32233 1.29242
augment 7.86277 6.50966 7.85989 0.53750 0.18451 0.46521
Kinetic 755.04301 722.13864 762.92446 7.38046 5.24555 14.81046
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3450949 -2.7716152 -2.4196857 1.4452237 -0.3916201 -0.8574601
in kB -3.7572579 -4.4406191 -3.8767656 2.3155046 -0.6274449 -1.3738032
external PRESSURE = -4.0248809 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
-----------------------------------------------------------------------------------------------
-.477E+02 0.207E+03 0.715E+02 0.527E+02 -.227E+03 -.812E+02 -.475E+01 0.199E+02 0.942E+01 0.386E-04 -.744E-03 -.369E-03
-.835E+02 -.382E+02 0.151E+03 0.773E+02 0.389E+02 -.162E+03 0.594E+01 -.428E+00 0.108E+02 0.260E-03 0.226E-04 0.287E-03
0.545E+02 0.677E+02 -.172E+03 -.434E+02 -.726E+02 0.183E+03 -.112E+02 0.450E+01 -.103E+02 -.587E-03 0.939E-04 -.518E-03
0.748E+02 -.137E+03 -.286E+02 -.656E+02 0.134E+03 0.249E+02 -.953E+01 0.286E+01 0.322E+01 0.250E-03 0.481E-03 -.510E-04
0.125E+03 0.147E+03 -.179E+02 -.127E+03 -.149E+03 0.175E+02 0.147E+01 0.250E+01 0.637E+00 0.302E-03 -.957E-03 -.844E-03
-.176E+03 0.608E+02 0.484E+02 0.180E+03 -.626E+02 -.474E+02 -.368E+01 0.168E+01 -.850E+00 0.134E-03 -.125E-02 0.198E-03
0.116E+03 -.755E+02 -.152E+03 -.117E+03 0.751E+02 0.154E+03 0.126E+01 0.861E+00 -.241E+01 -.160E-03 0.123E-02 -.222E-03
-.500E+02 -.145E+03 0.650E+02 0.605E+02 0.150E+03 -.685E+02 -.101E+02 -.519E+01 0.331E+01 -.292E-03 0.102E-02 0.281E-03
0.108E+02 0.420E+02 -.309E+02 -.108E+02 -.449E+02 0.333E+02 0.304E-01 0.255E+01 -.211E+01 -.288E-04 -.105E-03 -.702E-04
0.470E+02 0.164E+02 0.262E+02 -.499E+02 -.164E+02 -.284E+02 0.260E+01 -.294E-01 0.195E+01 -.149E-04 -.713E-04 -.173E-04
-.334E+02 0.239E+02 0.378E+02 0.347E+02 -.252E+02 -.405E+02 -.145E+01 0.159E+01 0.237E+01 0.539E-04 -.101E-03 -.924E-05
-.474E+02 0.612E+01 -.275E+02 0.496E+02 -.583E+01 0.301E+02 -.214E+01 -.905E-01 -.234E+01 0.558E-04 -.506E-04 -.206E-04
0.501E+02 -.945E+01 -.149E+02 -.528E+02 0.969E+01 0.149E+02 0.304E+01 -.198E+00 -.130E+00 -.395E-04 0.351E-04 0.351E-04
-.545E+01 -.190E+02 -.493E+02 0.658E+01 0.199E+02 0.517E+02 -.118E+01 -.977E+00 -.271E+01 -.277E-04 0.996E-04 0.262E-04
0.117E+02 -.444E+02 0.242E+02 -.122E+02 0.462E+02 -.253E+02 0.612E+00 -.207E+01 0.824E+00 0.416E-04 0.374E-04 0.443E-04
-.139E+02 -.252E+02 0.436E+02 0.147E+02 0.260E+02 -.463E+02 -.629E+00 -.891E+00 0.280E+01 0.436E-04 0.125E-03 -.179E-04
-.398E+02 -.296E+02 -.223E+02 0.417E+02 0.308E+02 0.244E+02 -.197E+01 -.971E+00 -.226E+01 -.483E-04 0.755E-04 -.209E-04
0.378E+02 -.705E+02 0.334E+02 -.392E+02 0.731E+02 -.343E+02 0.132E+01 -.292E+01 0.179E+01 0.841E-04 -.256E-03 0.260E-03
-----------------------------------------------------------------------------------------------
0.304E+02 -.227E+02 -.141E+02 0.497E-13 0.711E-13 0.568E-13 -.304E+02 0.227E+02 0.141E+02 0.656E-04 -.316E-03 -.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69327 2.26388 4.83412 0.266214 -0.202930 -0.283195
5.29123 4.75881 4.07686 -0.215740 0.322304 -0.061548
3.34568 3.69047 6.60022 -0.092319 -0.424357 0.386287
3.49552 6.08597 5.64142 -0.346604 0.333485 -0.430499
3.32976 2.31310 5.70428 -0.176177 0.226533 0.266554
5.90978 3.28445 4.40380 0.029487 -0.185377 0.105726
2.85170 5.19751 6.90462 -0.192464 0.449802 0.143561
5.01498 6.40430 4.28203 0.430572 0.009953 -0.146258
3.30814 1.18024 6.63327 -0.026033 -0.335823 0.203621
2.15076 2.32789 4.82183 -0.242163 -0.026281 -0.205673
6.57471 2.58361 3.27851 -0.064726 0.288717 -0.319527
6.89910 3.34902 5.50460 0.051917 0.197257 0.221056
1.34380 5.30518 6.94874 0.370891 0.035404 -0.168013
3.42322 5.67109 8.21253 -0.040966 -0.112793 -0.292935
3.86998 7.62203 4.24263 0.131795 -0.257372 -0.218420
5.34886 6.84082 2.88172 0.172993 -0.118903 0.090789
5.94963 6.87696 5.33852 0.006099 0.192539 -0.177259
3.30075 6.96985 5.00087 -0.062776 -0.392159 0.885733
-----------------------------------------------------------------------------------
total drift: -0.017887 -0.001856 0.002969
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.8695235124 eV
energy without entropy= -88.8820558341 energy(sigma->0) = -88.87370095
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.981 0.006 4.226
2 1.232 2.971 0.004 4.207
3 1.234 2.992 0.005 4.230
4 1.247 2.934 0.006 4.187
5 0.677 0.980 0.321 1.978
6 0.670 0.963 0.313 1.946
7 0.672 0.950 0.298 1.921
8 0.661 0.876 0.228 1.765
9 0.155 0.001 0.000 0.156
10 0.154 0.001 0.000 0.155
11 0.153 0.001 0.000 0.153
12 0.154 0.001 0.000 0.154
13 0.149 0.001 0.000 0.149
14 0.150 0.001 0.000 0.150
15 0.149 0.001 0.000 0.150
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.118 0.005 0.000 0.123
--------------------------------------------------
tot 9.12 15.66 1.18 25.95
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.780
User time (sec): 161.916
System time (sec): 0.864
Elapsed time (sec): 162.959
Maximum memory used (kb): 890764.
Average memory used (kb): N/A
Minor page faults: 180005
Major page faults: 0
Voluntary context switches: 4180