iterations/neb0_image07_iter10_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:55:24
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 0.224 0.488- 5 1.63 6 1.64
2 0.562 0.457 0.388- 6 1.65 8 1.70
3 0.330 0.361 0.674- 7 1.62 5 1.69
4 0.350 0.609 0.555- 7 1.71 8 1.92
5 0.333 0.223 0.576- 9 1.47 10 1.48 1 1.63 3 1.69
6 0.604 0.306 0.441- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.287 0.518 0.685- 14 1.53 13 1.54 3 1.62 4 1.71
8 0.503 0.607 0.437- 17 1.48 16 1.61 2 1.70 4 1.92
9 0.335 0.111 0.671- 5 1.47
10 0.216 0.224 0.486- 5 1.48
11 0.664 0.233 0.327- 6 1.48
12 0.698 0.320 0.555- 6 1.49
13 0.133 0.518 0.691- 7 1.54
14 0.344 0.559 0.821- 7 1.53
15 0.336 0.826 0.415-
16 0.526 0.686 0.300- 8 1.61
17 0.597 0.675 0.529- 8 1.48
18 0.322 0.814 0.493-
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)
0.469772090 0.224130290 0.487911310
0.561941770 0.456569000 0.387644470
0.329588230 0.361441970 0.673912290
0.350296450 0.608630090 0.554748230
0.333140420 0.223403810 0.576395410
0.603855020 0.305692290 0.441108580
0.287226730 0.517722570 0.685118940
0.502506030 0.607367190 0.437374710
0.335113540 0.111031260 0.670736960
0.216419670 0.224337470 0.485764550
0.664037100 0.233331800 0.326661020
0.698320790 0.320102670 0.555338570
0.133272780 0.518037180 0.691083270
0.344483420 0.559445470 0.821047160
0.335713740 0.826023620 0.414674650
0.526131220 0.686414670 0.299596160
0.596585170 0.674907630 0.529040080
0.321681960 0.813928980 0.492901660
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)
0.46977209 0.22413029 0.48791131
0.56194177 0.45656900 0.38764447
0.32958823 0.36144197 0.67391229
0.35029645 0.60863009 0.55474823
0.33314042 0.22340381 0.57639541
0.60385502 0.30569229 0.44110858
0.28722673 0.51772257 0.68511894
0.50250603 0.60736719 0.43737471
0.33511354 0.11103126 0.67073696
0.21641967 0.22433747 0.48576455
0.66403710 0.23333180 0.32666102
0.69832079 0.32010267 0.55533857
0.13327278 0.51803718 0.69108327
0.34448342 0.55944547 0.82104716
0.33571374 0.82602362 0.41467465
0.52613122 0.68641467 0.29959616
0.59658517 0.67490763 0.52904008
0.32168196 0.81392898 0.49290166
position of ions in cartesian coordinates (Angst):
4.69772090 2.24130290 4.87911310
5.61941770 4.56569000 3.87644470
3.29588230 3.61441970 6.73912290
3.50296450 6.08630090 5.54748230
3.33140420 2.23403810 5.76395410
6.03855020 3.05692290 4.41108580
2.87226730 5.17722570 6.85118940
5.02506030 6.07367190 4.37374710
3.35113540 1.11031260 6.70736960
2.16419670 2.24337470 4.85764550
6.64037100 2.33331800 3.26661020
6.98320790 3.20102670 5.55338570
1.33272780 5.18037180 6.91083270
3.44483420 5.59445470 8.21047160
3.35713740 8.26023620 4.14674650
5.26131220 6.86414670 2.99596160
5.96585170 6.74907630 5.29040080
3.21681960 8.13928980 4.92901660
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3637131E+03 (-0.1420943E+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 = 974.14286243
-Hartree energ DENC = -2782.26259315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.28205324
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00145307
eigenvalues EBANDS = -260.17260398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.71308347 eV
energy without entropy = 363.71453654 energy(sigma->0) = 363.71356783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3613827E+03 (-0.3493039E+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 = 974.14286243
-Hartree energ DENC = -2782.26259315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.28205324
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00308099
eigenvalues EBANDS = -621.55983153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.33038997 eV
energy without entropy = 2.32730898 energy(sigma->0) = 2.32936298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.9736848E+02 (-0.9695565E+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 = 974.14286243
-Hartree energ DENC = -2782.26259315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.28205324
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01291160
eigenvalues EBANDS = -718.93813720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.03808509 eV
energy without entropy = -95.05099668 energy(sigma->0) = -95.04238895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4243067E+01 (-0.4226856E+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 = 974.14286243
-Hartree energ DENC = -2782.26259315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.28205324
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01311093
eigenvalues EBANDS = -723.18140387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.28115242 eV
energy without entropy = -99.29426335 energy(sigma->0) = -99.28552273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8708042E-01 (-0.8704779E-01)
number of electron 50.0000000 magnetization
augmentation part 2.6673839 magnetization
Broyden mixing:
rms(total) = 0.21673E+01 rms(broyden)= 0.21664E+01
rms(prec ) = 0.26885E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.14286243
-Hartree energ DENC = -2782.26259315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.28205324
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01303217
eigenvalues EBANDS = -723.26840552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.36823284 eV
energy without entropy = -99.38126501 energy(sigma->0) = -99.37257690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8496620E+01 (-0.3148886E+01)
number of electron 49.9999998 magnetization
augmentation part 2.0648379 magnetization
Broyden mixing:
rms(total) = 0.11321E+01 rms(broyden)= 0.11316E+01
rms(prec ) = 0.12637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
1.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.14286243
-Hartree energ DENC = -2882.33088044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.94511018
PAW double counting = 2990.05468358 -2928.32418270
entropy T*S EENTRO = 0.01173590
eigenvalues EBANDS = -620.00609298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87161282 eV
energy without entropy = -90.88334873 energy(sigma->0) = -90.87552479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7696047E+00 (-0.1674123E+00)
number of electron 49.9999997 magnetization
augmentation part 1.9914620 magnetization
Broyden mixing:
rms(total) = 0.48540E+00 rms(broyden)= 0.48534E+00
rms(prec ) = 0.59270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2404
1.0909 1.3899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.14286243
-Hartree energ DENC = -2902.81174813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.69170504
PAW double counting = 4383.51793699 -4321.80389876
entropy T*S EENTRO = 0.01168959
eigenvalues EBANDS = -600.48570651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10200815 eV
energy without entropy = -90.11369773 energy(sigma->0) = -90.10590468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3729139E+00 (-0.6745387E-01)
number of electron 49.9999999 magnetization
augmentation part 2.0159708 magnetization
Broyden mixing:
rms(total) = 0.17099E+00 rms(broyden)= 0.17097E+00
rms(prec ) = 0.23296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4330
2.1257 1.0867 1.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.14286243
-Hartree energ DENC = -2917.83192587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.93633866
PAW double counting = 5041.60161818 -4979.86213292
entropy T*S EENTRO = 0.01164625
eigenvalues EBANDS = -586.36265217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.72909425 eV
energy without entropy = -89.74074050 energy(sigma->0) = -89.73297633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8709024E-01 (-0.1486269E-01)
number of electron 49.9999999 magnetization
augmentation part 2.0085493 magnetization
Broyden mixing:
rms(total) = 0.51058E-01 rms(broyden)= 0.51033E-01
rms(prec ) = 0.91650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4076
2.2937 1.0106 1.0106 1.3154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.14286243
-Hartree energ DENC = -2933.95719322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93740476
PAW double counting = 5282.27212227 -5220.59165702
entropy T*S EENTRO = 0.01162085
eigenvalues EBANDS = -571.09231527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64200401 eV
energy without entropy = -89.65362486 energy(sigma->0) = -89.64587763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.9697825E-02 (-0.2001476E-02)
number of electron 49.9999999 magnetization
augmentation part 2.0059358 magnetization
Broyden mixing:
rms(total) = 0.28948E-01 rms(broyden)= 0.28942E-01
rms(prec ) = 0.60251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
2.2111 2.2111 1.0772 1.0772 0.9490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.14286243
-Hartree energ DENC = -2939.76525029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.17939770
PAW double counting = 5295.10286016 -5233.42413136
entropy T*S EENTRO = 0.01163218
eigenvalues EBANDS = -565.51482820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.63230619 eV
energy without entropy = -89.64393837 energy(sigma->0) = -89.63618358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.1306922E-02 (-0.1468635E-02)
number of electron 49.9999999 magnetization
augmentation part 2.0092823 magnetization
Broyden mixing:
rms(total) = 0.17817E-01 rms(broyden)= 0.17807E-01
rms(prec ) = 0.37835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4475
2.4704 2.1553 1.0182 1.0182 1.0114 1.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.14286243
-Hartree energ DENC = -2943.94693580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.26527649
PAW double counting = 5252.91652331 -5191.21761223
entropy T*S EENTRO = 0.01164359
eigenvalues EBANDS = -561.44052209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.63361311 eV
energy without entropy = -89.64525669 energy(sigma->0) = -89.63749430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1887499E-02 (-0.3566417E-03)
number of electron 49.9999999 magnetization
augmentation part 2.0059120 magnetization
Broyden mixing:
rms(total) = 0.10832E-01 rms(broyden)= 0.10828E-01
rms(prec ) = 0.26209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
2.5893 2.5893 0.9522 1.1547 1.1547 1.0560 1.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.14286243
-Hartree energ DENC = -2946.07901241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.32982806
PAW double counting = 5254.23857543 -5192.53733811
entropy T*S EENTRO = 0.01163347
eigenvalues EBANDS = -559.37720067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.63550061 eV
energy without entropy = -89.64713407 energy(sigma->0) = -89.63937843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4366043E-02 (-0.3714736E-03)
number of electron 49.9999999 magnetization
augmentation part 2.0096769 magnetization
Broyden mixing:
rms(total) = 0.10812E-01 rms(broyden)= 0.10807E-01
rms(prec ) = 0.18093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6055
3.3427 2.5274 1.9858 0.9209 1.0672 1.0672 0.9665 0.9665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.14286243
-Hartree energ DENC = -2947.77892944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.32794716
PAW double counting = 5232.13139833 -5170.41119003
entropy T*S EENTRO = 0.01163056
eigenvalues EBANDS = -557.69873686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.63986665 eV
energy without entropy = -89.65149721 energy(sigma->0) = -89.64374350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2717420E-02 (-0.1425820E-03)
number of electron 49.9999999 magnetization
augmentation part 2.0068357 magnetization
Broyden mixing:
rms(total) = 0.57220E-02 rms(broyden)= 0.57194E-02
rms(prec ) = 0.10038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7012
4.2754 2.6887 1.9858 1.1057 1.1057 1.1804 0.9372 1.0160 1.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.14286243
-Hartree energ DENC = -2949.43086750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37383592
PAW double counting = 5243.52113176 -5181.80465359
entropy T*S EENTRO = 0.01163128
eigenvalues EBANDS = -556.09167556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64258407 eV
energy without entropy = -89.65421535 energy(sigma->0) = -89.64646116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) :-0.2913540E-02 (-0.1629615E-03)
number of electron 49.9999999 magnetization
augmentation part 2.0065401 magnetization
Broyden mixing:
rms(total) = 0.62461E-02 rms(broyden)= 0.62415E-02
rms(prec ) = 0.86628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7020
4.8326 2.7089 2.1819 0.9974 0.9974 1.1720 1.1720 0.9063 1.0260 1.0260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.14286243
-Hartree energ DENC = -2949.85723264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36621719
PAW double counting = 5241.96651744 -5180.25047401
entropy T*S EENTRO = 0.01163646
eigenvalues EBANDS = -555.66017568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64549761 eV
energy without entropy = -89.65713407 energy(sigma->0) = -89.64937643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) :-0.1167489E-02 (-0.4488183E-04)
number of electron 49.9999999 magnetization
augmentation part 2.0071746 magnetization
Broyden mixing:
rms(total) = 0.37304E-02 rms(broyden)= 0.37293E-02
rms(prec ) = 0.52103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7296
5.6278 2.5173 2.5173 1.5453 1.0141 1.0141 1.0280 1.0280 0.8660 0.9340
0.9340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.14286243
-Hartree energ DENC = -2949.96149974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36637387
PAW double counting = 5243.05352482 -5181.33630475
entropy T*S EENTRO = 0.01163521
eigenvalues EBANDS = -555.55840814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64666510 eV
energy without entropy = -89.65830031 energy(sigma->0) = -89.65054350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.6769339E-03 (-0.2693411E-04)
number of electron 49.9999999 magnetization
augmentation part 2.0071363 magnetization
Broyden mixing:
rms(total) = 0.18399E-02 rms(broyden)= 0.18373E-02
rms(prec ) = 0.28858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7867
6.3532 2.7923 2.4040 1.8956 1.0704 0.9160 1.0496 1.0496 1.0204 1.0204
0.9344 0.9344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.14286243
-Hartree energ DENC = -2950.02658822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36697153
PAW double counting = 5243.85449750 -5182.13773104
entropy T*S EENTRO = 0.01163390
eigenvalues EBANDS = -555.49413933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64734203 eV
energy without entropy = -89.65897593 energy(sigma->0) = -89.65122000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.6736488E-03 (-0.1019789E-04)
number of electron 49.9999999 magnetization
augmentation part 2.0074342 magnetization
Broyden mixing:
rms(total) = 0.14462E-02 rms(broyden)= 0.14453E-02
rms(prec ) = 0.20778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8704
6.9961 3.2971 2.6149 2.0969 1.5440 0.9884 0.9884 1.0500 1.0500 0.9028
0.8745 0.9562 0.9562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.14286243
-Hartree energ DENC = -2949.92478716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35885342
PAW double counting = 5241.42327184 -5179.70564798
entropy T*S EENTRO = 0.01163349
eigenvalues EBANDS = -555.58935292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64801568 eV
energy without entropy = -89.65964917 energy(sigma->0) = -89.65189351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3529605E-03 (-0.5001517E-05)
number of electron 49.9999999 magnetization
augmentation part 2.0073453 magnetization
Broyden mixing:
rms(total) = 0.80798E-03 rms(broyden)= 0.80741E-03
rms(prec ) = 0.10764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8851
7.2134 3.6962 2.4753 2.4753 1.5843 0.9676 0.9676 1.0776 1.0776 0.9998
0.9998 0.9939 0.9939 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.14286243
-Hartree energ DENC = -2949.94930883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35965525
PAW double counting = 5242.19884730 -5180.48171414
entropy T*S EENTRO = 0.01163431
eigenvalues EBANDS = -555.56549615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64836864 eV
energy without entropy = -89.66000295 energy(sigma->0) = -89.65224674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1043890E-03 (-0.2251795E-05)
number of electron 49.9999999 magnetization
augmentation part 2.0072638 magnetization
Broyden mixing:
rms(total) = 0.51003E-03 rms(broyden)= 0.50948E-03
rms(prec ) = 0.67463E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9164
7.5556 4.2192 2.5937 2.4707 1.8065 0.9761 0.9761 1.2890 1.0210 1.0210
1.0600 1.0600 0.8897 0.9036 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.14286243
-Hartree energ DENC = -2949.94990447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35950303
PAW double counting = 5242.37402305 -5180.65713764
entropy T*S EENTRO = 0.01163476
eigenvalues EBANDS = -555.56460539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64847303 eV
energy without entropy = -89.66010779 energy(sigma->0) = -89.65235129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.4108854E-04 (-0.6796191E-06)
number of electron 49.9999999 magnetization
augmentation part 2.0071832 magnetization
Broyden mixing:
rms(total) = 0.39148E-03 rms(broyden)= 0.39135E-03
rms(prec ) = 0.50737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9191
7.7563 4.4656 2.5323 2.5323 2.0277 1.5883 0.9822 0.9822 1.0900 1.0900
0.9795 0.9795 0.9636 0.9636 0.8864 0.8864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.14286243
-Hartree energ DENC = -2949.95601837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36017004
PAW double counting = 5242.79790068 -5181.08113845
entropy T*S EENTRO = 0.01163464
eigenvalues EBANDS = -555.55907629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64851412 eV
energy without entropy = -89.66014876 energy(sigma->0) = -89.65239233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1628656E-04 (-0.4101810E-06)
number of electron 49.9999999 magnetization
augmentation part 2.0072093 magnetization
Broyden mixing:
rms(total) = 0.14920E-03 rms(broyden)= 0.14895E-03
rms(prec ) = 0.19218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9227
7.8456 4.6711 2.6940 2.6940 2.0803 1.6834 0.9872 0.9872 1.1393 1.1393
0.9944 0.9944 1.0483 1.0483 0.9030 0.8880 0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.14286243
-Hartree energ DENC = -2949.94547517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35971571
PAW double counting = 5242.60626807 -5180.88934606
entropy T*S EENTRO = 0.01163439
eigenvalues EBANDS = -555.56934097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64853041 eV
energy without entropy = -89.66016480 energy(sigma->0) = -89.65240854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.8455024E-05 (-0.1720402E-06)
number of electron 49.9999999 magnetization
augmentation part 2.0072093 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.14286243
-Hartree energ DENC = -2949.94231671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35958171
PAW double counting = 5242.38407552 -5180.66711358
entropy T*S EENTRO = 0.01163439
eigenvalues EBANDS = -555.57241382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64853886 eV
energy without entropy = -89.66017326 energy(sigma->0) = -89.65241699
--------------------------------------------------------------------------------------------------------
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 -79.8280 2 -79.8849 3 -79.4324 4 -79.1049 5 -93.1812
6 -93.2524 7 -93.0237 8 -94.0045 9 -39.8185 10 -39.8424
11 -39.8310 12 -39.7662 13 -39.3694 14 -39.3030 15 -39.9691
16 -39.9236 17 -39.8220 18 -40.0831
E-fermi : -5.4506 XC(G=0): -2.6326 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2208 2.00000
2 -23.6582 2.00000
3 -23.3873 2.00000
4 -22.3393 2.00000
5 -14.1333 2.00000
6 -13.0055 2.00000
7 -12.5698 2.00000
8 -10.7056 2.00000
9 -10.3179 2.00000
10 -9.5921 2.00000
11 -9.3471 2.00000
12 -9.1925 2.00000
13 -8.9576 2.00000
14 -8.7592 2.00000
15 -8.3331 2.00000
16 -8.2757 2.00000
17 -8.0234 2.00000
18 -7.5428 2.00000
19 -7.4216 2.00000
20 -6.8996 2.00000
21 -6.8488 2.00000
22 -6.3795 2.00000
23 -6.1588 2.00001
24 -6.0873 2.00006
25 -5.6151 1.99131
26 -1.0537 -0.00000
27 0.0628 0.00000
28 0.4097 0.00000
29 0.5337 0.00000
30 0.5857 0.00000
31 1.1454 0.00000
32 1.2832 0.00000
33 1.4114 0.00000
34 1.4582 0.00000
35 1.6505 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2212 2.00000
2 -23.6587 2.00000
3 -23.3878 2.00000
4 -22.3397 2.00000
5 -14.1336 2.00000
6 -13.0056 2.00000
7 -12.5703 2.00000
8 -10.7061 2.00000
9 -10.3159 2.00000
10 -9.5946 2.00000
11 -9.3482 2.00000
12 -9.1928 2.00000
13 -8.9582 2.00000
14 -8.7590 2.00000
15 -8.3337 2.00000
16 -8.2759 2.00000
17 -8.0241 2.00000
18 -7.5436 2.00000
19 -7.4227 2.00000
20 -6.9006 2.00000
21 -6.8503 2.00000
22 -6.3815 2.00000
23 -6.1547 2.00001
24 -6.0890 2.00006
25 -5.6200 2.00233
26 -1.0500 -0.00000
27 0.1676 0.00000
28 0.4175 0.00000
29 0.6068 0.00000
30 0.6322 0.00000
31 0.8930 0.00000
32 1.1707 0.00000
33 1.3162 0.00000
34 1.5257 0.00000
35 1.6845 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2212 2.00000
2 -23.6586 2.00000
3 -23.3878 2.00000
4 -22.3398 2.00000
5 -14.1327 2.00000
6 -13.0063 2.00000
7 -12.5722 2.00000
8 -10.7021 2.00000
9 -10.3122 2.00000
10 -9.5713 2.00000
11 -9.3480 2.00000
12 -9.2547 2.00000
13 -8.9424 2.00000
14 -8.7716 2.00000
15 -8.3338 2.00000
16 -8.2335 2.00000
17 -8.0360 2.00000
18 -7.5296 2.00000
19 -7.4244 2.00000
20 -6.8999 2.00000
21 -6.8496 2.00000
22 -6.3915 2.00000
23 -6.1543 2.00001
24 -6.1007 2.00004
25 -5.6154 1.99191
26 -1.0232 -0.00000
27 0.1016 0.00000
28 0.4158 0.00000
29 0.4771 0.00000
30 0.8907 0.00000
31 1.0592 0.00000
32 1.1962 0.00000
33 1.2257 0.00000
34 1.4314 0.00000
35 1.5427 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2213 2.00000
2 -23.6587 2.00000
3 -23.3878 2.00000
4 -22.3397 2.00000
5 -14.1335 2.00000
6 -13.0056 2.00000
7 -12.5702 2.00000
8 -10.7060 2.00000
9 -10.3179 2.00000
10 -9.5925 2.00000
11 -9.3476 2.00000
12 -9.1928 2.00000
13 -8.9589 2.00000
14 -8.7598 2.00000
15 -8.3322 2.00000
16 -8.2762 2.00000
17 -8.0256 2.00000
18 -7.5432 2.00000
19 -7.4234 2.00000
20 -6.8988 2.00000
21 -6.8491 2.00000
22 -6.3806 2.00000
23 -6.1587 2.00001
24 -6.0880 2.00006
25 -5.6187 1.99942
26 -1.0524 -0.00000
27 0.1879 0.00000
28 0.3945 0.00000
29 0.5651 0.00000
30 0.6800 0.00000
31 0.7548 0.00000
32 1.2113 0.00000
33 1.3642 0.00000
34 1.5520 0.00000
35 1.6422 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2212 2.00000
2 -23.6587 2.00000
3 -23.3877 2.00000
4 -22.3398 2.00000
5 -14.1327 2.00000
6 -13.0064 2.00000
7 -12.5723 2.00000
8 -10.7021 2.00000
9 -10.3099 2.00000
10 -9.5733 2.00000
11 -9.3483 2.00000
12 -9.2547 2.00000
13 -8.9428 2.00000
14 -8.7706 2.00000
15 -8.3337 2.00000
16 -8.2334 2.00000
17 -8.0360 2.00000
18 -7.5297 2.00000
19 -7.4247 2.00000
20 -6.9000 2.00000
21 -6.8503 2.00000
22 -6.3925 2.00000
23 -6.1499 2.00001
24 -6.1016 2.00004
25 -5.6197 2.00157
26 -1.0195 -0.00000
27 0.1970 0.00000
28 0.4654 0.00000
29 0.5910 0.00000
30 0.8492 0.00000
31 0.9431 0.00000
32 1.1492 0.00000
33 1.1584 0.00000
34 1.3245 0.00000
35 1.5339 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2212 2.00000
2 -23.6586 2.00000
3 -23.3878 2.00000
4 -22.3397 2.00000
5 -14.1327 2.00000
6 -13.0063 2.00000
7 -12.5722 2.00000
8 -10.7021 2.00000
9 -10.3120 2.00000
10 -9.5712 2.00000
11 -9.3478 2.00000
12 -9.2543 2.00000
13 -8.9435 2.00000
14 -8.7716 2.00000
15 -8.3323 2.00000
16 -8.2335 2.00000
17 -8.0377 2.00000
18 -7.5293 2.00000
19 -7.4253 2.00000
20 -6.8984 2.00000
21 -6.8489 2.00000
22 -6.3915 2.00000
23 -6.1535 2.00001
24 -6.1005 2.00004
25 -5.6182 1.99823
26 -1.0249 -0.00000
27 0.2014 0.00000
28 0.3951 0.00000
29 0.5983 0.00000
30 0.8822 0.00000
31 0.9459 0.00000
32 1.0596 0.00000
33 1.3155 0.00000
34 1.3506 0.00000
35 1.4087 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2212 2.00000
2 -23.6587 2.00000
3 -23.3878 2.00000
4 -22.3397 2.00000
5 -14.1336 2.00000
6 -13.0056 2.00000
7 -12.5704 2.00000
8 -10.7061 2.00000
9 -10.3156 2.00000
10 -9.5944 2.00000
11 -9.3481 2.00000
12 -9.1926 2.00000
13 -8.9590 2.00000
14 -8.7591 2.00000
15 -8.3322 2.00000
16 -8.2759 2.00000
17 -8.0256 2.00000
18 -7.5434 2.00000
19 -7.4237 2.00000
20 -6.8991 2.00000
21 -6.8499 2.00000
22 -6.3812 2.00000
23 -6.1541 2.00001
24 -6.0886 2.00006
25 -5.6231 2.00871
26 -1.0525 -0.00000
27 0.2204 0.00000
28 0.4768 0.00000
29 0.5623 0.00000
30 0.7748 0.00000
31 0.9200 0.00000
32 1.1027 0.00000
33 1.2871 0.00000
34 1.4104 0.00000
35 1.4832 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2207 2.00000
2 -23.6583 2.00000
3 -23.3874 2.00000
4 -22.3394 2.00000
5 -14.1326 2.00000
6 -13.0061 2.00000
7 -12.5721 2.00000
8 -10.7018 2.00000
9 -10.3095 2.00000
10 -9.5729 2.00000
11 -9.3477 2.00000
12 -9.2541 2.00000
13 -8.9434 2.00000
14 -8.7702 2.00000
15 -8.3320 2.00000
16 -8.2332 2.00000
17 -8.0373 2.00000
18 -7.5290 2.00000
19 -7.4251 2.00000
20 -6.8980 2.00000
21 -6.8494 2.00000
22 -6.3916 2.00000
23 -6.1486 2.00001
24 -6.1006 2.00004
25 -5.6218 2.00604
26 -1.0241 -0.00000
27 0.2704 0.00000
28 0.4973 0.00000
29 0.5520 0.00000
30 0.9291 0.00000
31 1.0187 0.00000
32 1.1101 0.00000
33 1.2111 0.00000
34 1.3152 0.00000
35 1.5439 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
13.702 -16.791 -0.038 -0.021 0.002 0.048 0.027 -0.003
-16.791 20.605 0.048 0.027 -0.003 -0.061 -0.034 0.004
-0.038 0.048 -10.272 0.013 -0.038 12.692 -0.017 0.051
-0.021 0.027 0.013 -10.279 0.065 -0.017 12.701 -0.086
0.002 -0.003 -0.038 0.065 -10.376 0.051 -0.086 12.831
0.048 -0.061 12.692 -0.017 0.051 -15.602 0.024 -0.069
0.027 -0.034 -0.017 12.701 -0.086 0.024 -15.615 0.116
-0.003 0.004 0.051 -0.086 12.831 -0.069 0.116 -15.789
total augmentation occupancy for first ion, spin component: 1
3.031 0.584 0.136 0.074 -0.012 0.055 0.030 -0.004
0.584 0.142 0.123 0.067 -0.007 0.025 0.013 -0.002
0.136 0.123 2.270 -0.028 0.075 0.278 -0.018 0.052
0.074 0.067 -0.028 2.308 -0.130 -0.018 0.292 -0.088
-0.012 -0.007 0.075 -0.130 2.481 0.052 -0.088 0.420
0.055 0.025 0.278 -0.018 0.052 0.038 -0.005 0.015
0.030 0.013 -0.018 0.292 -0.088 -0.005 0.043 -0.025
-0.004 -0.002 0.052 -0.088 0.420 0.015 -0.025 0.079
------------------------ 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 8.78812 1173.91151 -208.55886 -92.08475 -58.09336 -698.31250
Hartree 736.04743 1627.75128 586.14609 -59.98106 -42.80317 -462.90325
E(xc) -202.85734 -202.22718 -202.87355 -0.14931 -0.12128 -0.70099
Local -1324.10255 -3361.39163 -962.49410 147.99392 99.50406 1140.40649
n-local 13.89034 13.87185 15.85109 0.60660 0.80145 0.33317
augment 7.42564 6.83457 7.32193 0.18875 -0.13754 0.89944
Kinetic 744.23571 729.46817 744.60023 2.66753 0.67454 26.55092
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.0396005 -4.2483894 -12.4741134 -0.7583198 -0.1753046 6.2732729
in kB -14.4830429 -6.8066733 -19.9857418 -1.2149628 -0.2808691 10.0508956
external PRESSURE = -13.7584860 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
-----------------------------------------------------------------------------------------------
-.314E+02 0.181E+03 0.609E+02 0.324E+02 -.197E+03 -.696E+02 -.787E+00 0.154E+02 0.851E+01 -.175E-03 -.198E-03 0.237E-03
-.101E+03 -.490E+02 0.160E+03 0.105E+03 0.517E+02 -.181E+03 -.437E+01 -.164E+01 0.211E+02 0.115E-03 0.247E-03 -.270E-03
0.528E+02 0.613E+02 -.172E+03 -.448E+02 -.689E+02 0.187E+03 -.781E+01 0.590E+01 -.164E+02 -.258E-03 -.109E-03 0.429E-04
0.733E+02 -.148E+03 0.145E+02 -.798E+02 0.165E+03 -.220E+02 0.823E+01 -.183E+02 0.629E+01 -.272E-04 0.485E-03 0.121E-03
0.118E+03 0.134E+03 -.186E+02 -.120E+03 -.137E+03 0.188E+02 0.218E+01 0.374E+01 0.769E+00 -.444E-03 -.365E-03 0.188E-03
-.167E+03 0.732E+02 0.320E+02 0.171E+03 -.743E+02 -.316E+02 -.325E+01 0.121E+01 -.357E+00 0.309E-03 0.393E-03 -.118E-03
0.104E+03 -.893E+02 -.126E+03 -.105E+03 0.870E+02 0.129E+03 0.130E+01 0.315E+01 -.366E+01 -.399E-04 0.552E-03 -.136E-03
-.285E+02 -.129E+03 0.542E+02 0.394E+02 0.133E+03 -.540E+02 -.114E+02 -.412E+01 0.612E+00 -.121E-03 -.728E-04 0.202E-03
0.905E+01 0.408E+02 -.314E+02 -.901E+01 -.437E+02 0.336E+02 -.542E-01 0.251E+01 -.217E+01 -.561E-04 -.557E-04 0.745E-05
0.456E+02 0.151E+02 0.261E+02 -.483E+02 -.151E+02 -.282E+02 0.256E+01 -.313E-01 0.198E+01 -.317E-04 -.374E-04 0.532E-04
-.309E+02 0.266E+02 0.370E+02 0.322E+02 -.282E+02 -.395E+02 -.131E+01 0.158E+01 0.251E+01 0.346E-04 -.204E-04 -.207E-04
-.445E+02 0.517E+01 -.294E+02 0.465E+02 -.490E+01 0.318E+02 -.201E+01 -.313E+00 -.243E+01 0.510E-04 0.233E-04 0.400E-04
0.488E+02 -.842E+01 -.135E+02 -.510E+02 0.873E+01 0.134E+02 0.286E+01 0.789E-01 -.163E+00 -.445E-04 0.192E-04 0.403E-04
-.576E+01 -.189E+02 -.476E+02 0.664E+01 0.198E+02 0.495E+02 -.109E+01 -.710E+00 -.261E+01 -.131E-04 0.570E-04 0.153E-04
0.749E+01 -.195E+02 0.314E+02 -.710E+01 0.203E+02 -.343E+02 -.688E+00 -.651E+00 0.423E+01 0.864E-05 0.374E-05 0.746E-04
-.102E+02 -.281E+02 0.380E+02 0.958E+01 0.287E+02 -.390E+02 -.595E+00 -.123E+01 0.219E+01 0.123E-04 0.247E-04 0.512E-05
-.374E+02 -.313E+02 -.196E+02 0.396E+02 0.327E+02 0.218E+02 -.204E+01 -.153E+01 -.200E+01 -.362E-04 0.123E-04 0.175E-04
0.158E+02 -.217E+02 -.116E+02 -.164E+02 0.213E+02 0.143E+02 0.829E+00 0.739E+00 -.432E+01 0.159E-04 -.165E-04 0.558E-04
-----------------------------------------------------------------------------------------------
0.175E+02 -.577E+01 -.141E+02 -.462E-13 -.497E-13 -.124E-13 -.175E+02 0.578E+01 0.141E+02 -.700E-03 0.941E-03 0.556E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69772 2.24130 4.87911 0.259783 -0.197807 -0.197724
5.61942 4.56569 3.87644 -0.882751 1.098524 0.644965
3.29588 3.61442 6.73912 0.225175 -1.604500 -0.792117
3.50296 6.08630 5.54748 1.661749 -1.126108 -1.192421
3.33140 2.23404 5.76395 -0.090555 1.300073 0.958139
6.03855 3.05692 4.41109 -0.099128 0.160744 0.014365
2.87227 5.17723 6.85119 0.208127 0.837169 -0.425119
5.02506 6.07367 4.37375 -0.533952 -0.285857 0.808446
3.35114 1.11031 6.70737 -0.018149 -0.332598 0.069508
2.16420 2.24337 4.85765 -0.137372 -0.059642 -0.115819
6.64037 2.33332 3.26661 0.015590 -0.001426 -0.019884
6.98321 3.20103 5.55339 -0.001215 -0.042306 0.019142
1.33273 5.18037 6.91083 0.742345 0.387370 -0.273166
3.44483 5.59445 8.21047 -0.213415 0.157924 -0.715713
3.35714 8.26024 4.14675 -0.305729 0.130896 1.314101
5.26131 6.86415 2.99596 -1.223250 -0.661703 1.239801
5.96585 6.74908 5.29040 0.142010 -0.098937 0.219739
3.21682 8.13929 4.92902 0.250737 0.338185 -1.556243
-----------------------------------------------------------------------------------
total drift: -0.008845 0.008104 0.004275
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.6485388605 eV
energy without entropy= -89.6601732554 energy(sigma->0) = -89.65241699
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.985 0.005 4.225
2 1.241 2.938 0.005 4.183
3 1.238 2.964 0.005 4.206
4 1.246 2.852 0.004 4.102
5 0.674 0.951 0.295 1.920
6 0.674 0.956 0.302 1.932
7 0.667 0.912 0.283 1.863
8 0.666 0.819 0.199 1.684
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.146 0.001 0.000 0.146
14 0.147 0.001 0.000 0.147
15 0.150 0.001 0.000 0.152
16 0.136 0.000 0.000 0.136
17 0.153 0.001 0.000 0.153
18 0.145 0.001 0.000 0.146
--------------------------------------------------
tot 9.13 15.38 1.10 25.61
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): 165.957
User time (sec): 165.113
System time (sec): 0.844
Elapsed time (sec): 166.082
Maximum memory used (kb): 889048.
Average memory used (kb): N/A
Minor page faults: 135830
Major page faults: 0
Voluntary context switches: 2907