iterations/neb0_image05_iter25_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:37:46
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 0.226 0.483- 6 1.64 5 1.66
2 0.543 0.473 0.394- 8 1.68 6 1.70
3 0.332 0.373 0.663- 5 1.65 7 1.66
4 0.337 0.632 0.570- 18 1.04 7 1.68
5 0.332 0.234 0.574- 10 1.50 9 1.51 3 1.65 1 1.66
6 0.598 0.319 0.438- 12 1.51 11 1.52 1 1.64 2 1.70
7 0.282 0.529 0.691- 14 1.48 13 1.49 3 1.66 4 1.68
8 0.508 0.636 0.418- 17 1.47 16 1.48 2 1.68
9 0.331 0.113 0.663- 5 1.51
10 0.215 0.233 0.480- 5 1.50
11 0.666 0.241 0.327- 6 1.52
12 0.695 0.328 0.554- 6 1.51
13 0.135 0.517 0.704- 7 1.49
14 0.340 0.556 0.824- 7 1.48
15 0.362 0.778 0.416-
16 0.545 0.686 0.285- 8 1.48
17 0.590 0.679 0.532- 8 1.47
18 0.330 0.719 0.513- 4 1.04
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)
0.469810150 0.225870900 0.482968390
0.543387930 0.473399870 0.393881930
0.332158710 0.372915990 0.663077840
0.337414260 0.632154840 0.569754700
0.332119520 0.234283900 0.574424260
0.597769120 0.318822930 0.438402590
0.282135060 0.529230610 0.690897720
0.507777550 0.636065360 0.418401620
0.330745150 0.112592930 0.663098480
0.215286990 0.232689960 0.480006940
0.665641770 0.241001100 0.327343290
0.694505990 0.328410050 0.554030360
0.134695090 0.516759570 0.704139480
0.339917110 0.556234260 0.824060210
0.361723900 0.778271890 0.416410000
0.545200240 0.685843640 0.284551460
0.590160020 0.678652410 0.532428130
0.329637570 0.719317740 0.513180600
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)
0.46981015 0.22587090 0.48296839
0.54338793 0.47339987 0.39388193
0.33215871 0.37291599 0.66307784
0.33741426 0.63215484 0.56975470
0.33211952 0.23428390 0.57442426
0.59776912 0.31882293 0.43840259
0.28213506 0.52923061 0.69089772
0.50777755 0.63606536 0.41840162
0.33074515 0.11259293 0.66309848
0.21528699 0.23268996 0.48000694
0.66564177 0.24100110 0.32734329
0.69450599 0.32841005 0.55403036
0.13469509 0.51675957 0.70413948
0.33991711 0.55623426 0.82406021
0.36172390 0.77827189 0.41641000
0.54520024 0.68584364 0.28455146
0.59016002 0.67865241 0.53242813
0.32963757 0.71931774 0.51318060
position of ions in cartesian coordinates (Angst):
4.69810150 2.25870900 4.82968390
5.43387930 4.73399870 3.93881930
3.32158710 3.72915990 6.63077840
3.37414260 6.32154840 5.69754700
3.32119520 2.34283900 5.74424260
5.97769120 3.18822930 4.38402590
2.82135060 5.29230610 6.90897720
5.07777550 6.36065360 4.18401620
3.30745150 1.12592930 6.63098480
2.15286990 2.32689960 4.80006940
6.65641770 2.41001100 3.27343290
6.94505990 3.28410050 5.54030360
1.34695090 5.16759570 7.04139480
3.39917110 5.56234260 8.24060210
3.61723900 7.78271890 4.16410000
5.45200240 6.85843640 2.84551460
5.90160020 6.78652410 5.32428130
3.29637570 7.19317740 5.13180600
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4061 (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) : 0.3641883E+03 (-0.1427067E+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 = 996.27373757
-Hartree energ DENC = -2799.61323657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86742597
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00315954
eigenvalues EBANDS = -265.06130496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.18828046 eV
energy without entropy = 364.19144001 energy(sigma->0) = 364.18933364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3591243E+03 (-0.3470545E+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 = 996.27373757
-Hartree energ DENC = -2799.61323657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86742597
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00517667
eigenvalues EBANDS = -624.19397731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.06394432 eV
energy without entropy = 5.05876765 energy(sigma->0) = 5.06221876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9780498E+02 (-0.9733505E+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 = 996.27373757
-Hartree energ DENC = -2799.61323657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86742597
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01222519
eigenvalues EBANDS = -722.00600872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.74103857 eV
energy without entropy = -92.75326375 energy(sigma->0) = -92.74511363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4682356E+01 (-0.4666683E+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 = 996.27373757
-Hartree energ DENC = -2799.61323657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86742597
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160019
eigenvalues EBANDS = -726.68774014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.42339499 eV
energy without entropy = -97.43499518 energy(sigma->0) = -97.42726172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9943317E-01 (-0.9938334E-01)
number of electron 49.9999945 magnetization
augmentation part 2.6657576 magnetization
Broyden mixing:
rms(total) = 0.21373E+01 rms(broyden)= 0.21364E+01
rms(prec ) = 0.26491E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.27373757
-Hartree energ DENC = -2799.61323657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86742597
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159961
eigenvalues EBANDS = -726.78717274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.52282816 eV
energy without entropy = -97.53442777 energy(sigma->0) = -97.52669470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8249679E+01 (-0.3047278E+01)
number of electron 49.9999953 magnetization
augmentation part 2.0760018 magnetization
Broyden mixing:
rms(total) = 0.11009E+01 rms(broyden)= 0.11005E+01
rms(prec ) = 0.12302E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1233
1.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.27373757
-Hartree energ DENC = -2898.48436060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.37466186
PAW double counting = 2972.34050137 -2910.61705905
entropy T*S EENTRO = 0.01163412
eigenvalues EBANDS = -624.80741513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27314867 eV
energy without entropy = -89.28478279 energy(sigma->0) = -89.27702671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7306803E+00 (-0.1587942E+00)
number of electron 49.9999954 magnetization
augmentation part 2.0023129 magnetization
Broyden mixing:
rms(total) = 0.46969E+00 rms(broyden)= 0.46963E+00
rms(prec ) = 0.57473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2427
1.0984 1.3871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.27373757
-Hartree energ DENC = -2918.77169924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.08859262
PAW double counting = 4332.98455579 -4271.29504619
entropy T*S EENTRO = 0.01163832
eigenvalues EBANDS = -605.46939846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.54246840 eV
energy without entropy = -88.55410672 energy(sigma->0) = -88.54634784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3552203E+00 (-0.6221987E-01)
number of electron 49.9999955 magnetization
augmentation part 2.0247104 magnetization
Broyden mixing:
rms(total) = 0.16561E+00 rms(broyden)= 0.16559E+00
rms(prec ) = 0.22585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
2.1234 1.0875 1.0875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.27373757
-Hartree energ DENC = -2933.31340141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.28501742
PAW double counting = 4966.86435171 -4905.16377608
entropy T*S EENTRO = 0.01163511
eigenvalues EBANDS = -591.77996357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.18724807 eV
energy without entropy = -88.19888318 energy(sigma->0) = -88.19112644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8300460E-01 (-0.1315495E-01)
number of electron 49.9999955 magnetization
augmentation part 2.0206585 magnetization
Broyden mixing:
rms(total) = 0.45778E-01 rms(broyden)= 0.45753E-01
rms(prec ) = 0.87238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4232
2.3136 1.0400 1.0400 1.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.27373757
-Hartree energ DENC = -2948.96543225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24914883
PAW double counting = 5198.70562166 -5137.06650098
entropy T*S EENTRO = 0.01164134
eigenvalues EBANDS = -576.94761082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.10424347 eV
energy without entropy = -88.11588480 energy(sigma->0) = -88.10812391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.8833669E-02 (-0.2249241E-02)
number of electron 49.9999955 magnetization
augmentation part 2.0159416 magnetization
Broyden mixing:
rms(total) = 0.28797E-01 rms(broyden)= 0.28790E-01
rms(prec ) = 0.58080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
2.2582 2.2582 0.9589 1.0964 1.0964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.27373757
-Hartree energ DENC = -2955.18004498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51632842
PAW double counting = 5225.44490665 -5163.81154373
entropy T*S EENTRO = 0.01164585
eigenvalues EBANDS = -570.98559078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.09540980 eV
energy without entropy = -88.10705565 energy(sigma->0) = -88.09929175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2664252E-02 (-0.1322673E-02)
number of electron 49.9999955 magnetization
augmentation part 2.0204241 magnetization
Broyden mixing:
rms(total) = 0.16044E-01 rms(broyden)= 0.16032E-01
rms(prec ) = 0.35024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4524
2.4407 2.2224 0.9685 0.9685 1.0572 1.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.27373757
-Hartree energ DENC = -2958.83325983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.57230691
PAW double counting = 5176.24319476 -5114.58431029
entropy T*S EENTRO = 0.01164800
eigenvalues EBANDS = -567.41654237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.09807405 eV
energy without entropy = -88.10972205 energy(sigma->0) = -88.10195672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.1540496E-02 (-0.2410017E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0176511 magnetization
Broyden mixing:
rms(total) = 0.11300E-01 rms(broyden)= 0.11298E-01
rms(prec ) = 0.25773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5357
2.5865 2.5865 0.9277 1.0903 1.0903 1.2343 1.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.27373757
-Hartree energ DENC = -2960.83841327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64150110
PAW double counting = 5184.91904429 -5123.26150062
entropy T*S EENTRO = 0.01164767
eigenvalues EBANDS = -565.48078248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.09961455 eV
energy without entropy = -88.11126221 energy(sigma->0) = -88.10349710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.4478955E-02 (-0.4953319E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0191661 magnetization
Broyden mixing:
rms(total) = 0.11018E-01 rms(broyden)= 0.11011E-01
rms(prec ) = 0.17836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5876
3.2266 2.4804 1.9083 0.9269 1.0715 1.0715 1.0077 1.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.27373757
-Hartree energ DENC = -2962.78675731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.65742532
PAW double counting = 5171.35966773 -5109.68759667
entropy T*S EENTRO = 0.01164628
eigenvalues EBANDS = -563.56736762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.10409350 eV
energy without entropy = -88.11573978 energy(sigma->0) = -88.10797559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 925
total energy-change (2. order) :-0.2401020E-02 (-0.1285315E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0170765 magnetization
Broyden mixing:
rms(total) = 0.48621E-02 rms(broyden)= 0.48593E-02
rms(prec ) = 0.90699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6165
3.7123 2.7408 1.8981 1.1030 1.1030 1.0566 1.0566 0.9392 0.9392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.27373757
-Hartree energ DENC = -2963.89192321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.68047044
PAW double counting = 5176.29807859 -5114.62805305
entropy T*S EENTRO = 0.01164740
eigenvalues EBANDS = -562.48560346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.10649452 eV
energy without entropy = -88.11814192 energy(sigma->0) = -88.11037699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2219091E-02 (-0.1114217E-03)
number of electron 49.9999955 magnetization
augmentation part 2.0177999 magnetization
Broyden mixing:
rms(total) = 0.55172E-02 rms(broyden)= 0.55131E-02
rms(prec ) = 0.81457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7265
5.0252 2.6488 2.2465 1.0153 1.0153 1.3573 0.9391 0.9391 1.0391 1.0391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.27373757
-Hartree energ DENC = -2964.23318603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67322018
PAW double counting = 5170.09350216 -5108.42113015
entropy T*S EENTRO = 0.01164800
eigenvalues EBANDS = -562.14165653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.10871361 eV
energy without entropy = -88.12036161 energy(sigma->0) = -88.11259628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 797
total energy-change (2. order) :-0.1510936E-02 (-0.3137221E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0173542 magnetization
Broyden mixing:
rms(total) = 0.28425E-02 rms(broyden)= 0.28415E-02
rms(prec ) = 0.43123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7232
5.5613 2.6592 2.3363 1.0299 1.0299 1.3688 1.0208 1.0208 0.8629 1.0328
1.0328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.27373757
-Hartree energ DENC = -2964.57554689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.68018751
PAW double counting = 5173.85257566 -5112.18100231
entropy T*S EENTRO = 0.01164782
eigenvalues EBANDS = -561.80697510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.11022455 eV
energy without entropy = -88.12187237 energy(sigma->0) = -88.11410715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) :-0.7809923E-03 (-0.2559538E-04)
number of electron 49.9999955 magnetization
augmentation part 2.0175463 magnetization
Broyden mixing:
rms(total) = 0.15879E-02 rms(broyden)= 0.15847E-02
rms(prec ) = 0.26293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8192
6.4380 2.7253 2.7253 1.7753 1.0181 1.0181 1.1049 1.1049 1.0455 1.0455
0.9148 0.9148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.27373757
-Hartree energ DENC = -2964.57023768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67629954
PAW double counting = 5174.12677398 -5112.45468105
entropy T*S EENTRO = 0.01164750
eigenvalues EBANDS = -561.80969659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.11100554 eV
energy without entropy = -88.12265304 energy(sigma->0) = -88.11488804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.7657752E-03 (-0.8376032E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0178225 magnetization
Broyden mixing:
rms(total) = 0.11125E-02 rms(broyden)= 0.11121E-02
rms(prec ) = 0.15982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8638
7.0917 3.1769 2.5705 2.1705 1.0063 1.0063 1.2908 1.0249 1.0249 1.0434
1.0434 0.8899 0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.27373757
-Hartree energ DENC = -2964.53686598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67182744
PAW double counting = 5174.20266242 -5112.53028096
entropy T*S EENTRO = 0.01164751
eigenvalues EBANDS = -561.83965051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.11177132 eV
energy without entropy = -88.12341883 energy(sigma->0) = -88.11565382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.2271287E-03 (-0.2539254E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0178540 magnetization
Broyden mixing:
rms(total) = 0.54784E-03 rms(broyden)= 0.54750E-03
rms(prec ) = 0.81743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9206
7.4143 3.7555 2.6456 2.3239 1.6793 1.0180 1.0180 1.1075 1.1075 1.0467
1.0467 0.9170 0.9043 0.9043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.27373757
-Hartree energ DENC = -2964.51228248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66983621
PAW double counting = 5173.82932406 -5112.15682097
entropy T*S EENTRO = 0.01164755
eigenvalues EBANDS = -561.86259158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.11199844 eV
energy without entropy = -88.12364600 energy(sigma->0) = -88.11588096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.1326671E-03 (-0.1581562E-05)
number of electron 49.9999955 magnetization
augmentation part 2.0176816 magnetization
Broyden mixing:
rms(total) = 0.20706E-03 rms(broyden)= 0.20664E-03
rms(prec ) = 0.33415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9417
7.6154 4.3226 2.5250 2.5250 1.8257 1.0143 1.0143 1.0984 1.0984 1.2809
1.0487 1.0487 0.9159 0.8963 0.8963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.27373757
-Hartree energ DENC = -2964.52784696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67110741
PAW double counting = 5174.68966789 -5113.01746523
entropy T*S EENTRO = 0.01164759
eigenvalues EBANDS = -561.84813057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.11213111 eV
energy without entropy = -88.12377870 energy(sigma->0) = -88.11601364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.3903578E-04 (-0.4345375E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0176509 magnetization
Broyden mixing:
rms(total) = 0.18421E-03 rms(broyden)= 0.18416E-03
rms(prec ) = 0.25057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9811
7.7560 4.6571 2.5950 2.5950 2.1180 1.7813 1.0173 1.0173 1.1475 1.1475
1.0457 1.0457 0.9608 0.9608 0.9266 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.27373757
-Hartree energ DENC = -2964.52157660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67093223
PAW double counting = 5174.49289949 -5112.82070429
entropy T*S EENTRO = 0.01164759
eigenvalues EBANDS = -561.85425733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.11217015 eV
energy without entropy = -88.12381773 energy(sigma->0) = -88.11605268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.2020408E-04 (-0.3367453E-06)
number of electron 49.9999955 magnetization
augmentation part 2.0176733 magnetization
Broyden mixing:
rms(total) = 0.89346E-04 rms(broyden)= 0.89250E-04
rms(prec ) = 0.12029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9940
7.8809 4.9047 2.8794 2.7627 2.0187 1.7350 1.0163 1.0163 1.4071 1.1655
1.1655 1.0500 1.0500 1.1137 0.9444 0.8939 0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.27373757
-Hartree energ DENC = -2964.51647243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67076719
PAW double counting = 5174.09560413 -5112.42334741
entropy T*S EENTRO = 0.01164758
eigenvalues EBANDS = -561.85927817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.11219035 eV
energy without entropy = -88.12383793 energy(sigma->0) = -88.11607288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.2887989E-05 (-0.8670512E-07)
number of electron 49.9999955 magnetization
augmentation part 2.0176733 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 996.27373757
-Hartree energ DENC = -2964.51607434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67074630
PAW double counting = 5174.06026120 -5112.38798412
entropy T*S EENTRO = 0.01164758
eigenvalues EBANDS = -561.85967862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.11219324 eV
energy without entropy = -88.12384082 energy(sigma->0) = -88.11607576
--------------------------------------------------------------------------------------------------------
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 -79.5855 2 -79.6954 3 -79.6863 4 -80.0477 5 -93.1525
6 -93.3113 7 -93.3399 8 -93.7094 9 -39.6190 10 -39.5419
11 -39.6774 12 -39.5744 13 -39.8010 14 -39.7452 15 -38.6533
16 -39.7853 17 -40.0000 18 -42.7281
E-fermi : -5.1463 XC(G=0): -2.6346 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1842 2.00000
2 -23.8814 2.00000
3 -23.5424 2.00000
4 -23.2059 2.00000
5 -14.3743 2.00000
6 -13.5007 2.00000
7 -13.0586 2.00000
8 -11.6136 2.00000
9 -10.4611 2.00000
10 -10.0092 2.00000
11 -9.3240 2.00000
12 -9.2219 2.00000
13 -8.9711 2.00000
14 -8.7976 2.00000
15 -8.3819 2.00000
16 -8.1800 2.00000
17 -7.9990 2.00000
18 -7.3898 2.00000
19 -7.2232 2.00000
20 -7.0810 2.00000
21 -6.9029 2.00000
22 -6.2698 2.00000
23 -6.1645 2.00000
24 -5.8702 2.00000
25 -5.3083 1.98526
26 -1.3474 -0.00000
27 0.0159 -0.00000
28 0.4181 0.00000
29 0.5417 0.00000
30 0.6022 0.00000
31 0.8562 0.00000
32 1.2539 0.00000
33 1.4818 0.00000
34 1.6225 0.00000
35 1.6680 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1845 2.00000
2 -23.8820 2.00000
3 -23.5429 2.00000
4 -23.2064 2.00000
5 -14.3745 2.00000
6 -13.5010 2.00000
7 -13.0589 2.00000
8 -11.6142 2.00000
9 -10.4596 2.00000
10 -10.0103 2.00000
11 -9.3258 2.00000
12 -9.2225 2.00000
13 -8.9712 2.00000
14 -8.7972 2.00000
15 -8.3823 2.00000
16 -8.1805 2.00000
17 -8.0006 2.00000
18 -7.3906 2.00000
19 -7.2240 2.00000
20 -7.0821 2.00000
21 -6.9044 2.00000
22 -6.2713 2.00000
23 -6.1596 2.00000
24 -5.8771 2.00000
25 -5.3093 1.98752
26 -1.3411 -0.00000
27 0.1302 -0.00000
28 0.4461 0.00000
29 0.5651 0.00000
30 0.6010 0.00000
31 0.8786 0.00000
32 0.9374 0.00000
33 1.4275 0.00000
34 1.4781 0.00000
35 1.6504 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1847 2.00000
2 -23.8819 2.00000
3 -23.5429 2.00000
4 -23.2065 2.00000
5 -14.3732 2.00000
6 -13.5024 2.00000
7 -13.0606 2.00000
8 -11.6126 2.00000
9 -10.4565 2.00000
10 -10.0084 2.00000
11 -9.3244 2.00000
12 -9.2325 2.00000
13 -8.9716 2.00000
14 -8.7992 2.00000
15 -8.3825 2.00000
16 -8.1857 2.00000
17 -7.9966 2.00000
18 -7.3910 2.00000
19 -7.2181 2.00000
20 -7.0756 2.00000
21 -6.8994 2.00000
22 -6.2678 2.00000
23 -6.1668 2.00000
24 -5.8700 2.00000
25 -5.3224 2.01570
26 -1.3330 -0.00000
27 0.0256 -0.00000
28 0.3873 0.00000
29 0.5351 0.00000
30 0.8007 0.00000
31 0.9484 0.00000
32 1.1134 0.00000
33 1.2402 0.00000
34 1.4743 0.00000
35 1.5667 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1846 2.00000
2 -23.8819 2.00000
3 -23.5430 2.00000
4 -23.2063 2.00000
5 -14.3746 2.00000
6 -13.5009 2.00000
7 -13.0589 2.00000
8 -11.6141 2.00000
9 -10.4609 2.00000
10 -10.0096 2.00000
11 -9.3247 2.00000
12 -9.2222 2.00000
13 -8.9724 2.00000
14 -8.7983 2.00000
15 -8.3810 2.00000
16 -8.1816 2.00000
17 -8.0000 2.00000
18 -7.3904 2.00000
19 -7.2243 2.00000
20 -7.0819 2.00000
21 -6.9028 2.00000
22 -6.2714 2.00000
23 -6.1654 2.00000
24 -5.8716 2.00000
25 -5.3078 1.98378
26 -1.3467 -0.00000
27 0.1000 -0.00000
28 0.4211 0.00000
29 0.5063 0.00000
30 0.7471 0.00000
31 0.8688 0.00000
32 1.0216 0.00000
33 1.2818 0.00000
34 1.5843 0.00000
35 1.6580 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1845 2.00000
2 -23.8819 2.00000
3 -23.5428 2.00000
4 -23.2064 2.00000
5 -14.3731 2.00000
6 -13.5024 2.00000
7 -13.0607 2.00000
8 -11.6128 2.00000
9 -10.4549 2.00000
10 -10.0088 2.00000
11 -9.3257 2.00000
12 -9.2326 2.00000
13 -8.9711 2.00000
14 -8.7981 2.00000
15 -8.3824 2.00000
16 -8.1856 2.00000
17 -7.9978 2.00000
18 -7.3908 2.00000
19 -7.2180 2.00000
20 -7.0757 2.00000
21 -6.9001 2.00000
22 -6.2685 2.00000
23 -6.1611 2.00000
24 -5.8764 2.00000
25 -5.3227 2.01629
26 -1.3281 -0.00000
27 0.1207 -0.00000
28 0.4711 0.00000
29 0.5650 0.00000
30 0.8265 0.00000
31 0.8432 0.00000
32 1.0401 0.00000
33 1.2583 0.00000
34 1.3906 0.00000
35 1.4517 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1845 2.00000
2 -23.8819 2.00000
3 -23.5430 2.00000
4 -23.2064 2.00000
5 -14.3732 2.00000
6 -13.5023 2.00000
7 -13.0606 2.00000
8 -11.6127 2.00000
9 -10.4562 2.00000
10 -10.0083 2.00000
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12 -9.2322 2.00000
13 -8.9724 2.00000
14 -8.7993 2.00000
15 -8.3809 2.00000
16 -8.1868 2.00000
17 -7.9967 2.00000
18 -7.3906 2.00000
19 -7.2184 2.00000
20 -7.0754 2.00000
21 -6.8984 2.00000
22 -6.2686 2.00000
23 -6.1669 2.00000
24 -5.8707 2.00000
25 -5.3212 2.01344
26 -1.3341 -0.00000
27 0.0705 -0.00000
28 0.4598 0.00000
29 0.5705 0.00000
30 0.8931 0.00000
31 0.9081 0.00000
32 1.0112 0.00000
33 1.2518 0.00000
34 1.2918 0.00000
35 1.5715 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1846 2.00000
2 -23.8818 2.00000
3 -23.5429 2.00000
4 -23.2064 2.00000
5 -14.3746 2.00000
6 -13.5010 2.00000
7 -13.0589 2.00000
8 -11.6143 2.00000
9 -10.4593 2.00000
10 -10.0102 2.00000
11 -9.3261 2.00000
12 -9.2223 2.00000
13 -8.9719 2.00000
14 -8.7972 2.00000
15 -8.3808 2.00000
16 -8.1815 2.00000
17 -8.0007 2.00000
18 -7.3905 2.00000
19 -7.2243 2.00000
20 -7.0821 2.00000
21 -6.9035 2.00000
22 -6.2718 2.00000
23 -6.1600 2.00000
24 -5.8778 2.00000
25 -5.3081 1.98463
26 -1.3412 -0.00000
27 0.1691 -0.00000
28 0.4489 0.00000
29 0.5693 0.00000
30 0.7572 0.00000
31 0.8693 0.00000
32 1.1058 0.00000
33 1.2429 0.00000
34 1.3689 0.00000
35 1.5071 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1842 2.00000
2 -23.8815 2.00000
3 -23.5425 2.00000
4 -23.2060 2.00000
5 -14.3730 2.00000
6 -13.5022 2.00000
7 -13.0604 2.00000
8 -11.6124 2.00000
9 -10.4543 2.00000
10 -10.0084 2.00000
11 -9.3256 2.00000
12 -9.2321 2.00000
13 -8.9716 2.00000
14 -8.7980 2.00000
15 -8.3806 2.00000
16 -8.1863 2.00000
17 -7.9974 2.00000
18 -7.3901 2.00000
19 -7.2179 2.00000
20 -7.0749 2.00000
21 -6.8986 2.00000
22 -6.2685 2.00000
23 -6.1610 2.00000
24 -5.8764 2.00000
25 -5.3211 2.01335
26 -1.3294 -0.00000
27 0.1475 -0.00000
28 0.5131 0.00000
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30 0.8576 0.00000
31 0.9975 0.00000
32 1.1351 0.00000
33 1.2374 0.00000
34 1.2699 0.00000
35 1.5134 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
13.662 -16.738 -0.048 -0.022 0.003 0.061 0.027 -0.004
-16.738 20.538 0.062 0.027 -0.004 -0.078 -0.035 0.005
-0.048 0.062 -10.233 0.012 -0.037 12.638 -0.016 0.050
-0.022 0.027 0.012 -10.234 0.062 -0.016 12.640 -0.082
0.003 -0.004 -0.037 0.062 -10.320 0.050 -0.082 12.754
0.061 -0.078 12.638 -0.016 0.050 -15.528 0.021 -0.067
0.027 -0.035 -0.016 12.640 -0.082 0.021 -15.529 0.111
-0.004 0.005 0.050 -0.082 12.754 -0.067 0.111 -15.683
total augmentation occupancy for first ion, spin component: 1
2.998 0.566 0.167 0.071 -0.008 0.068 0.029 -0.003
0.566 0.139 0.158 0.070 -0.009 0.031 0.014 -0.002
0.167 0.158 2.267 -0.022 0.071 0.283 -0.016 0.051
0.071 0.070 -0.022 2.284 -0.117 -0.016 0.287 -0.084
-0.008 -0.009 0.071 -0.117 2.441 0.050 -0.084 0.403
0.068 0.031 0.283 -0.016 0.050 0.040 -0.005 0.014
0.029 0.014 -0.016 0.287 -0.084 -0.005 0.042 -0.024
-0.003 -0.002 0.051 -0.084 0.403 0.014 -0.024 0.074
------------------------ 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 -62.58094 1255.68108 -196.82854 -95.62069 -90.17904 -672.85202
Hartree 704.35413 1652.03615 608.12986 -62.04903 -47.81459 -464.50031
E(xc) -203.11132 -202.03650 -203.22800 -0.20414 -0.37082 -0.66944
Local -1226.26091 -3454.80436 -1002.12519 153.97546 129.87230 1120.35597
n-local 12.66324 13.97775 17.40295 0.04059 0.66661 1.53908
augment 7.89388 6.03043 7.61801 0.43650 0.31898 0.52878
Kinetic 753.57332 711.28632 757.59805 7.63559 7.25295 16.26007
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9355372 -10.2960855 -3.8998092 4.2142805 -0.2536197 0.6621253
in kB -9.5097832 -16.4961548 -6.2481859 6.7520247 -0.4063438 1.0608422
external PRESSURE = -10.7513746 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
-----------------------------------------------------------------------------------------------
-.349E+02 0.189E+03 0.641E+02 0.361E+02 -.209E+03 -.729E+02 -.129E+01 0.199E+02 0.895E+01 0.119E-03 -.545E-03 -.160E-03
-.803E+02 -.338E+02 0.143E+03 0.793E+02 0.324E+02 -.156E+03 0.691E+00 0.983E+00 0.142E+02 0.153E-03 0.128E-03 -.382E-05
0.464E+02 0.536E+02 -.156E+03 -.373E+02 -.560E+02 0.170E+03 -.903E+01 0.270E+01 -.135E+02 -.153E-03 -.823E-04 0.180E-03
0.667E+02 -.124E+03 -.226E+02 -.578E+02 0.121E+03 0.178E+02 -.871E+01 0.130E+01 0.582E+01 -.298E-04 0.336E-03 0.967E-04
0.116E+03 0.137E+03 -.201E+02 -.118E+03 -.139E+03 0.193E+02 0.258E+01 0.200E+01 0.600E+00 0.191E-03 -.233E-03 -.174E-03
-.167E+03 0.545E+02 0.428E+02 0.170E+03 -.581E+02 -.408E+02 -.334E+01 0.408E+01 -.203E+01 -.522E-04 -.494E-03 0.130E-03
0.100E+03 -.666E+02 -.131E+03 -.103E+03 0.655E+02 0.136E+03 0.313E+01 0.377E+00 -.570E+01 -.102E-03 0.145E-04 0.231E-03
-.248E+02 -.135E+03 0.554E+02 0.372E+02 0.139E+03 -.582E+02 -.127E+02 -.365E+01 0.284E+01 0.809E-04 0.430E-03 -.591E-04
0.101E+02 0.401E+02 -.288E+02 -.101E+02 -.422E+02 0.306E+02 0.186E-01 0.253E+01 -.179E+01 -.998E-05 -.436E-04 -.906E-05
0.449E+02 0.155E+02 0.263E+02 -.471E+02 -.155E+02 -.281E+02 0.238E+01 0.535E-01 0.196E+01 -.137E-04 -.379E-04 0.454E-05
-.317E+02 0.250E+02 0.349E+02 0.327E+02 -.260E+02 -.369E+02 -.137E+01 0.164E+01 0.217E+01 0.954E-05 -.556E-04 0.627E-05
-.441E+02 0.541E+01 -.282E+02 0.458E+02 -.507E+01 0.303E+02 -.195E+01 -.136E+00 -.233E+01 0.323E-04 -.264E-04 0.126E-04
0.502E+02 -.470E+01 -.165E+02 -.535E+02 0.475E+01 0.166E+02 0.313E+01 0.377E+00 -.352E+00 -.240E-04 -.308E-05 0.291E-04
-.654E+01 -.152E+02 -.501E+02 0.797E+01 0.161E+02 0.531E+02 -.125E+01 -.488E+00 -.296E+01 -.289E-05 0.218E-04 0.322E-04
0.122E+02 -.349E+02 0.262E+02 -.114E+02 0.353E+02 -.274E+02 0.379E+00 -.117E+01 0.873E+00 0.354E-04 0.663E-04 -.230E-04
-.142E+02 -.259E+02 0.412E+02 0.151E+02 0.271E+02 -.444E+02 -.789E+00 -.108E+01 0.291E+01 0.107E-04 0.669E-04 -.440E-05
-.375E+02 -.277E+02 -.239E+02 0.395E+02 0.289E+02 0.265E+02 -.182E+01 -.908E+00 -.258E+01 0.104E-04 0.497E-04 -.135E-04
0.241E+02 -.774E+02 0.324E+02 -.250E+02 0.820E+02 -.351E+02 0.585E+00 -.426E+01 0.244E+01 0.999E-05 0.158E-03 -.630E-04
-----------------------------------------------------------------------------------------------
0.294E+02 -.243E+02 -.116E+02 -.110E-12 -.142E-13 0.426E-13 -.294E+02 0.243E+02 0.116E+02 0.265E-03 -.250E-03 0.213E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69810 2.25871 4.82968 -0.163562 0.113104 0.136875
5.43388 4.73400 3.93882 -0.287677 -0.437013 0.460702
3.32159 3.72916 6.63078 0.042466 0.274442 -0.230152
3.37414 6.32155 5.69755 0.139018 -2.028980 0.999613
3.32120 2.34284 5.74424 0.048146 -0.146505 -0.273980
5.97769 3.18823 4.38403 -0.174226 0.539727 0.017146
2.82135 5.29231 6.90898 0.115417 -0.736894 -0.106378
5.07778 6.36065 4.18402 -0.332792 0.337164 -0.019379
3.30745 1.12593 6.63098 0.001120 0.381311 -0.066896
2.15287 2.32690 4.80007 0.111511 0.037530 0.174736
6.65642 2.41001 3.27343 -0.308901 0.601166 0.117435
6.94506 3.28410 5.54030 -0.239484 0.206006 -0.239871
1.34695 5.16760 7.04139 -0.150566 0.432234 -0.266818
3.39917 5.56234 8.24060 0.179114 0.417253 0.042465
3.61724 7.78272 4.16410 1.133241 -0.783971 -0.333196
5.45200 6.85844 2.84551 0.036840 0.129254 -0.192083
5.90160 6.78652 5.32428 0.147363 0.318977 0.058512
3.29638 7.19318 5.13181 -0.297029 0.345194 -0.278729
-----------------------------------------------------------------------------------
total drift: 0.015396 -0.012081 -0.016513
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.1121932395 eV
energy without entropy= -88.1238408155 energy(sigma->0) = -88.11607576
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.965 0.005 4.209
2 1.234 2.935 0.004 4.174
3 1.234 2.967 0.004 4.206
4 1.250 2.929 0.006 4.185
5 0.669 0.942 0.297 1.908
6 0.666 0.917 0.279 1.862
7 0.672 0.934 0.278 1.884
8 0.681 0.840 0.194 1.715
9 0.150 0.001 0.000 0.150
10 0.151 0.001 0.000 0.151
11 0.148 0.001 0.000 0.148
12 0.149 0.001 0.000 0.150
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.134 0.000 0.000 0.134
16 0.151 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.127 0.006 0.000 0.133
--------------------------------------------------
tot 9.11 15.44 1.07 25.62
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): 162.341
User time (sec): 161.537
System time (sec): 0.804
Elapsed time (sec): 162.489
Maximum memory used (kb): 880716.
Average memory used (kb): N/A
Minor page faults: 124389
Major page faults: 0
Voluntary context switches: 3053