./iterations/neb0_image06_iter45_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:34:17
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 0.223 0.483- 5 1.63 6 1.64
2 0.538 0.468 0.405- 6 1.62 8 1.63
3 0.334 0.360 0.667- 5 1.62 7 1.64
4 0.366 0.593 0.556- 7 1.64 8 1.72
5 0.332 0.229 0.571- 9 1.47 10 1.48 3 1.62 1 1.63
6 0.594 0.322 0.442- 11 1.48 12 1.48 2 1.62 1 1.64
7 0.294 0.518 0.684- 14 1.49 13 1.51 3 1.64 4 1.64
8 0.499 0.620 0.451- 17 1.47 16 1.52 2 1.63 4 1.72
9 0.330 0.113 0.661- 5 1.47
10 0.215 0.234 0.480- 5 1.48
11 0.660 0.256 0.326- 6 1.48
12 0.691 0.334 0.553- 6 1.48
13 0.144 0.534 0.686- 7 1.51
14 0.346 0.569 0.815- 7 1.49
15 0.363 0.787 0.425- 18 0.76
16 0.508 0.683 0.312- 8 1.52
17 0.597 0.687 0.538- 8 1.47
18 0.331 0.742 0.477- 15 0.76
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)
0.469512000 0.222655730 0.482610770
0.537574240 0.468228480 0.404855530
0.333622690 0.359607530 0.666894690
0.365603780 0.593376020 0.556372610
0.332065720 0.228975190 0.570652150
0.594239320 0.321517650 0.441634560
0.294309520 0.518267180 0.684040480
0.498772160 0.620322980 0.450566020
0.329588880 0.112812230 0.660840560
0.214798450 0.234385510 0.480210770
0.660011960 0.256462950 0.326131290
0.691117560 0.333756210 0.552994930
0.144482540 0.534171600 0.686465560
0.345938710 0.569306380 0.814564210
0.362549800 0.786845750 0.424804540
0.507877360 0.682877640 0.312368380
0.597207200 0.686881220 0.537783860
0.330814210 0.742067710 0.477267080
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)
0.46951200 0.22265573 0.48261077
0.53757424 0.46822848 0.40485553
0.33362269 0.35960753 0.66689469
0.36560378 0.59337602 0.55637261
0.33206572 0.22897519 0.57065215
0.59423932 0.32151765 0.44163456
0.29430952 0.51826718 0.68404048
0.49877216 0.62032298 0.45056602
0.32958888 0.11281223 0.66084056
0.21479845 0.23438551 0.48021077
0.66001196 0.25646295 0.32613129
0.69111756 0.33375621 0.55299493
0.14448254 0.53417160 0.68646556
0.34593871 0.56930638 0.81456421
0.36254980 0.78684575 0.42480454
0.50787736 0.68287764 0.31236838
0.59720720 0.68688122 0.53778386
0.33081421 0.74206771 0.47726708
position of ions in cartesian coordinates (Angst):
4.69512000 2.22655730 4.82610770
5.37574240 4.68228480 4.04855530
3.33622690 3.59607530 6.66894690
3.65603780 5.93376020 5.56372610
3.32065720 2.28975190 5.70652150
5.94239320 3.21517650 4.41634560
2.94309520 5.18267180 6.84040480
4.98772160 6.20322980 4.50566020
3.29588880 1.12812230 6.60840560
2.14798450 2.34385510 4.80210770
6.60011960 2.56462950 3.26131290
6.91117560 3.33756210 5.52994930
1.44482540 5.34171600 6.86465560
3.45938710 5.69306380 8.14564210
3.62549800 7.86845750 4.24804540
5.07877360 6.82877640 3.12368380
5.97207200 6.86881220 5.37783860
3.30814210 7.42067710 4.77267080
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1337
Maximum index for augmentation-charges 4056 (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) : 0.3769846E+03 (-0.1432313E+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 = 1168.60614037
-Hartree energ DENC = -2956.19099407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.72811810
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00414999
eigenvalues EBANDS = -268.87935237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.98458001 eV
energy without entropy = 376.98873001 energy(sigma->0) = 376.98596335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3721150E+03 (-0.3588813E+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 = 1168.60614037
-Hartree energ DENC = -2956.19099407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.72811810
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00214771
eigenvalues EBANDS = -641.00061677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.86961332 eV
energy without entropy = 4.86746562 energy(sigma->0) = 4.86889742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1005655E+03 (-0.1002368E+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 = 1168.60614037
-Hartree energ DENC = -2956.19099407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.72811810
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01902287
eigenvalues EBANDS = -741.58298839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69588314 eV
energy without entropy = -95.71490601 energy(sigma->0) = -95.70222410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4416085E+01 (-0.4405286E+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 = 1168.60614037
-Hartree energ DENC = -2956.19099407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.72811810
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02289869
eigenvalues EBANDS = -746.00294906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11196800 eV
energy without entropy = -100.13486668 energy(sigma->0) = -100.11960089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8689027E-01 (-0.8686134E-01)
number of electron 49.9999907 magnetization
augmentation part 2.7089930 magnetization
Broyden mixing:
rms(total) = 0.22826E+01 rms(broyden)= 0.22817E+01
rms(prec ) = 0.27861E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.60614037
-Hartree energ DENC = -2956.19099407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.72811810
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02240796
eigenvalues EBANDS = -746.08934861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19885827 eV
energy without entropy = -100.22126623 energy(sigma->0) = -100.20632759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8726732E+01 (-0.3063072E+01)
number of electron 49.9999921 magnetization
augmentation part 2.1440847 magnetization
Broyden mixing:
rms(total) = 0.11893E+01 rms(broyden)= 0.11890E+01
rms(prec ) = 0.13232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1978
1.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.60614037
-Hartree energ DENC = -3059.38419359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.47217641
PAW double counting = 3166.43944987 -3104.83891032
entropy T*S EENTRO = 0.03198426
eigenvalues EBANDS = -639.43392406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.47212587 eV
energy without entropy = -91.50411013 energy(sigma->0) = -91.48278729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8775295E+00 (-0.1730987E+00)
number of electron 49.9999923 magnetization
augmentation part 2.0549774 magnetization
Broyden mixing:
rms(total) = 0.48147E+00 rms(broyden)= 0.48138E+00
rms(prec ) = 0.58670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.1025 1.4481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.60614037
-Hartree energ DENC = -3087.17698543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.64904749
PAW double counting = 4899.10340517 -4837.63992414
entropy T*S EENTRO = 0.03363098
eigenvalues EBANDS = -612.80506202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59459638 eV
energy without entropy = -90.62822736 energy(sigma->0) = -90.60580671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3860376E+00 (-0.5058128E-01)
number of electron 49.9999923 magnetization
augmentation part 2.0714387 magnetization
Broyden mixing:
rms(total) = 0.16975E+00 rms(broyden)= 0.16974E+00
rms(prec ) = 0.23096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
2.1701 1.1045 1.1045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.60614037
-Hartree energ DENC = -3103.89173167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93149615
PAW double counting = 5666.19952587 -5604.74724147
entropy T*S EENTRO = 0.03259407
eigenvalues EBANDS = -596.97449330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20855879 eV
energy without entropy = -90.24115286 energy(sigma->0) = -90.21942348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9020227E-01 (-0.1475411E-01)
number of electron 49.9999923 magnetization
augmentation part 2.0761282 magnetization
Broyden mixing:
rms(total) = 0.47331E-01 rms(broyden)= 0.47306E-01
rms(prec ) = 0.91975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4309
2.2549 1.0399 1.2144 1.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.60614037
-Hartree energ DENC = -3119.93933607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90697737
PAW double counting = 5982.20597373 -5920.80434087
entropy T*S EENTRO = 0.03149745
eigenvalues EBANDS = -581.76041968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11835651 eV
energy without entropy = -90.14985396 energy(sigma->0) = -90.12885566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.9743393E-02 (-0.2652549E-02)
number of electron 49.9999923 magnetization
augmentation part 2.0667952 magnetization
Broyden mixing:
rms(total) = 0.30278E-01 rms(broyden)= 0.30261E-01
rms(prec ) = 0.61000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
2.1287 2.1287 0.8956 1.0836 1.0836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.60614037
-Hartree energ DENC = -3127.07396620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18387330
PAW double counting = 5984.57861366 -5923.18693082
entropy T*S EENTRO = 0.03187390
eigenvalues EBANDS = -574.88336852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10861312 eV
energy without entropy = -90.14048702 energy(sigma->0) = -90.11923775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1066123E-02 (-0.8173297E-03)
number of electron 49.9999923 magnetization
augmentation part 2.0668793 magnetization
Broyden mixing:
rms(total) = 0.16317E-01 rms(broyden)= 0.16313E-01
rms(prec ) = 0.39756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4871
2.4886 2.3363 0.9613 0.9613 1.0876 1.0876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.60614037
-Hartree energ DENC = -3130.60180055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.25255639
PAW double counting = 5940.14664298 -5878.73064574
entropy T*S EENTRO = 0.03164698
eigenvalues EBANDS = -571.44937087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10967924 eV
energy without entropy = -90.14132622 energy(sigma->0) = -90.12022824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.2557833E-02 (-0.3721382E-03)
number of electron 49.9999923 magnetization
augmentation part 2.0699334 magnetization
Broyden mixing:
rms(total) = 0.10744E-01 rms(broyden)= 0.10739E-01
rms(prec ) = 0.25347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5842
2.9198 2.5918 1.5294 1.0337 1.0337 0.9905 0.9905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.60614037
-Hartree energ DENC = -3133.45832251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.30843624
PAW double counting = 5916.62608809 -5855.19217440
entropy T*S EENTRO = 0.03145419
eigenvalues EBANDS = -568.66901025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11223707 eV
energy without entropy = -90.14369127 energy(sigma->0) = -90.12272181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4501069E-02 (-0.1517477E-03)
number of electron 49.9999923 magnetization
augmentation part 2.0711857 magnetization
Broyden mixing:
rms(total) = 0.87804E-02 rms(broyden)= 0.87771E-02
rms(prec ) = 0.15219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6710
3.6656 2.4312 2.2272 0.9459 1.0605 1.0605 0.9885 0.9885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.60614037
-Hartree energ DENC = -3135.70499387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.32781074
PAW double counting = 5903.05664960 -5841.61294317
entropy T*S EENTRO = 0.03133620
eigenvalues EBANDS = -566.45588921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11673814 eV
energy without entropy = -90.14807434 energy(sigma->0) = -90.12718354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3549768E-02 (-0.1041703E-03)
number of electron 49.9999923 magnetization
augmentation part 2.0691390 magnetization
Broyden mixing:
rms(total) = 0.35673E-02 rms(broyden)= 0.35643E-02
rms(prec ) = 0.74115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7666
4.7057 2.5470 2.1321 1.4872 0.9185 1.0775 1.0775 0.9769 0.9769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.60614037
-Hartree energ DENC = -3137.18844491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.36563196
PAW double counting = 5921.21247134 -5859.77535292
entropy T*S EENTRO = 0.03120600
eigenvalues EBANDS = -565.00709094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12028791 eV
energy without entropy = -90.15149391 energy(sigma->0) = -90.13068991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2922167E-02 (-0.3921034E-04)
number of electron 49.9999923 magnetization
augmentation part 2.0686941 magnetization
Broyden mixing:
rms(total) = 0.32557E-02 rms(broyden)= 0.32545E-02
rms(prec ) = 0.52135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8067
5.5395 2.6552 2.3630 1.5925 0.9497 0.9497 1.0089 1.0089 0.9998 0.9998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.60614037
-Hartree energ DENC = -3137.38298423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.35364299
PAW double counting = 5920.29565533 -5858.85875341
entropy T*S EENTRO = 0.03121215
eigenvalues EBANDS = -564.80327447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12321008 eV
energy without entropy = -90.15442223 energy(sigma->0) = -90.13361413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1209252E-02 (-0.6625109E-05)
number of electron 49.9999923 magnetization
augmentation part 2.0688962 magnetization
Broyden mixing:
rms(total) = 0.21871E-02 rms(broyden)= 0.21869E-02
rms(prec ) = 0.33977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8731
6.1915 2.8950 2.3769 1.8425 1.1622 1.1622 0.9624 0.9624 1.0679 1.0679
0.9132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.60614037
-Hartree energ DENC = -3137.46020321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.35157229
PAW double counting = 5921.33202873 -5859.89448101
entropy T*S EENTRO = 0.03117567
eigenvalues EBANDS = -564.72580336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12441933 eV
energy without entropy = -90.15559500 energy(sigma->0) = -90.13481122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1168462E-02 (-0.2354791E-04)
number of electron 49.9999923 magnetization
augmentation part 2.0698081 magnetization
Broyden mixing:
rms(total) = 0.17315E-02 rms(broyden)= 0.17298E-02
rms(prec ) = 0.24500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9014
6.8850 3.2031 2.4828 2.0786 1.1824 0.9142 1.0820 1.0820 0.9582 0.9582
0.9953 0.9953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.60614037
-Hartree energ DENC = -3137.35066687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.34242778
PAW double counting = 5917.42170333 -5855.98203992
entropy T*S EENTRO = 0.03113574
eigenvalues EBANDS = -564.82943942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12558779 eV
energy without entropy = -90.15672353 energy(sigma->0) = -90.13596637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2872381E-03 (-0.2333976E-05)
number of electron 49.9999923 magnetization
augmentation part 2.0696878 magnetization
Broyden mixing:
rms(total) = 0.10526E-02 rms(broyden)= 0.10524E-02
rms(prec ) = 0.14412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9679
7.2590 3.6099 2.4987 2.4987 1.5960 1.1169 1.1169 0.9404 0.9404 1.0323
1.0323 0.9706 0.9706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.60614037
-Hartree energ DENC = -3137.36478657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.34288811
PAW double counting = 5917.84938247 -5856.40997258
entropy T*S EENTRO = 0.03115140
eigenvalues EBANDS = -564.81582943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12587503 eV
energy without entropy = -90.15702643 energy(sigma->0) = -90.13625883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2350107E-03 (-0.5516546E-05)
number of electron 49.9999923 magnetization
augmentation part 2.0694354 magnetization
Broyden mixing:
rms(total) = 0.80855E-03 rms(broyden)= 0.80775E-03
rms(prec ) = 0.10291E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9565
7.3529 4.0795 2.6214 2.3605 1.8699 1.0333 1.0333 1.0966 1.0966 0.9748
0.9748 0.9992 0.9992 0.8981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.60614037
-Hartree energ DENC = -3137.36009823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.34288709
PAW double counting = 5917.58035854 -5856.14080266
entropy T*S EENTRO = 0.03115783
eigenvalues EBANDS = -564.82090417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12611004 eV
energy without entropy = -90.15726787 energy(sigma->0) = -90.13649598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4043884E-04 (-0.4865315E-06)
number of electron 49.9999923 magnetization
augmentation part 2.0693372 magnetization
Broyden mixing:
rms(total) = 0.34049E-03 rms(broyden)= 0.34031E-03
rms(prec ) = 0.46230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9892
7.7506 4.4741 2.6975 2.5189 1.9407 1.0949 1.0949 1.4065 1.0949 1.0949
0.9740 0.9740 0.9291 0.9291 0.8639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.60614037
-Hartree energ DENC = -3137.37239353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.34397847
PAW double counting = 5918.38200022 -5856.94287679
entropy T*S EENTRO = 0.03114281
eigenvalues EBANDS = -564.80929322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12615048 eV
energy without entropy = -90.15729329 energy(sigma->0) = -90.13653142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.3470443E-04 (-0.8923168E-06)
number of electron 49.9999923 magnetization
augmentation part 2.0693287 magnetization
Broyden mixing:
rms(total) = 0.30837E-03 rms(broyden)= 0.30799E-03
rms(prec ) = 0.39172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9677
7.8171 4.7172 2.6610 2.6610 1.8290 1.8290 1.0416 1.0416 1.1154 1.1154
0.9674 0.9674 0.9864 0.9864 0.9069 0.8405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.60614037
-Hartree energ DENC = -3137.36828644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.34384381
PAW double counting = 5918.37918357 -5856.94013268
entropy T*S EENTRO = 0.03113441
eigenvalues EBANDS = -564.81321942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12618518 eV
energy without entropy = -90.15731960 energy(sigma->0) = -90.13656332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1168432E-04 (-0.1998577E-06)
number of electron 49.9999923 magnetization
augmentation part 2.0693707 magnetization
Broyden mixing:
rms(total) = 0.22062E-03 rms(broyden)= 0.22059E-03
rms(prec ) = 0.28031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9389
7.8513 4.8848 2.6679 2.6679 2.0654 1.7012 1.0679 1.0679 1.1790 1.1790
0.9635 0.9635 1.0383 1.0383 0.9315 0.9315 0.7628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.60614037
-Hartree energ DENC = -3137.35894016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.34325368
PAW double counting = 5918.15257059 -5856.71337357
entropy T*S EENTRO = 0.03113913
eigenvalues EBANDS = -564.82213811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12619687 eV
energy without entropy = -90.15733600 energy(sigma->0) = -90.13657658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.3824412E-05 (-0.1010279E-06)
number of electron 49.9999923 magnetization
augmentation part 2.0693707 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1168.60614037
-Hartree energ DENC = -3137.35917515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.34327771
PAW double counting = 5918.18142156 -5856.74221513
entropy T*S EENTRO = 0.03114223
eigenvalues EBANDS = -564.82194348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12620069 eV
energy without entropy = -90.15734292 energy(sigma->0) = -90.13658144
--------------------------------------------------------------------------------------------------------
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 -79.5914 2 -79.7456 3 -79.5263 4 -79.5098 5 -92.9026
6 -93.0174 7 -93.1289 8 -93.4960 9 -39.5096 10 -39.6118
11 -39.6585 12 -39.6828 13 -39.6098 14 -39.6267 15 -40.6670
16 -39.6796 17 -39.8712 18 -41.1794
E-fermi : -5.7148 XC(G=0): -2.5642 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3316 2.00000
2 -23.7949 2.00000
3 -23.6590 2.00000
4 -23.0872 2.00000
5 -14.3756 2.00000
6 -13.0854 2.00000
7 -13.0542 2.00000
8 -11.2671 2.00000
9 -10.6822 2.00000
10 -10.1284 2.00000
11 -9.5555 2.00000
12 -9.2525 2.00000
13 -9.1969 2.00000
14 -9.0141 2.00000
15 -8.4485 2.00000
16 -8.3536 2.00000
17 -8.0105 2.00000
18 -7.4568 2.00000
19 -7.3716 2.00000
20 -7.0399 2.00000
21 -6.8820 2.00000
22 -6.4533 2.00000
23 -6.1060 2.01837
24 -5.9323 2.06398
25 -5.8524 1.91136
26 -0.0234 0.00000
27 0.2426 0.00000
28 0.4872 0.00000
29 0.6744 0.00000
30 0.7580 0.00000
31 1.2918 0.00000
32 1.4002 0.00000
33 1.5501 0.00000
34 1.6384 0.00000
35 1.6860 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3320 2.00000
2 -23.7955 2.00000
3 -23.6595 2.00000
4 -23.0877 2.00000
5 -14.3758 2.00000
6 -13.0857 2.00000
7 -13.0547 2.00000
8 -11.2677 2.00000
9 -10.6823 2.00000
10 -10.1281 2.00000
11 -9.5564 2.00000
12 -9.2536 2.00000
13 -9.1972 2.00000
14 -9.0140 2.00000
15 -8.4490 2.00000
16 -8.3542 2.00000
17 -8.0109 2.00000
18 -7.4577 2.00000
19 -7.3726 2.00000
20 -7.0414 2.00000
21 -6.8832 2.00000
22 -6.4537 2.00000
23 -6.1043 2.01888
24 -5.9325 2.06408
25 -5.8578 1.93015
26 0.1233 0.00000
27 0.2746 0.00000
28 0.4918 0.00000
29 0.6369 0.00000
30 0.7164 0.00000
31 1.0264 0.00000
32 1.3712 0.00000
33 1.5085 0.00000
34 1.5828 0.00000
35 1.7344 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3319 2.00000
2 -23.7955 2.00000
3 -23.6597 2.00000
4 -23.0876 2.00000
5 -14.3746 2.00000
6 -13.0883 2.00000
7 -13.0557 2.00000
8 -11.2604 2.00000
9 -10.6791 2.00000
10 -10.1359 2.00000
11 -9.5631 2.00000
12 -9.2579 2.00000
13 -9.1979 2.00000
14 -9.0152 2.00000
15 -8.4494 2.00000
16 -8.3339 2.00000
17 -8.0202 2.00000
18 -7.4472 2.00000
19 -7.3694 2.00000
20 -7.0424 2.00000
21 -6.8797 2.00000
22 -6.4607 2.00000
23 -6.1052 2.01860
24 -5.9509 2.07028
25 -5.8478 1.89407
26 0.0695 0.00000
27 0.3527 0.00000
28 0.4132 0.00000
29 0.6147 0.00000
30 0.9845 0.00000
31 1.1842 0.00000
32 1.2946 0.00000
33 1.3600 0.00000
34 1.5659 0.00000
35 1.7216 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3319 2.00000
2 -23.7956 2.00000
3 -23.6596 2.00000
4 -23.0876 2.00000
5 -14.3758 2.00000
6 -13.0857 2.00000
7 -13.0545 2.00000
8 -11.2676 2.00000
9 -10.6825 2.00000
10 -10.1288 2.00000
11 -9.5559 2.00000
12 -9.2531 2.00000
13 -9.1981 2.00000
14 -9.0144 2.00000
15 -8.4479 2.00000
16 -8.3542 2.00000
17 -8.0119 2.00000
18 -7.4575 2.00000
19 -7.3727 2.00000
20 -7.0407 2.00000
21 -6.8809 2.00000
22 -6.4543 2.00000
23 -6.1081 2.01778
24 -5.9327 2.06420
25 -5.8546 1.91906
26 0.1400 0.00000
27 0.2273 0.00000
28 0.4726 0.00000
29 0.6225 0.00000
30 0.8226 0.00000
31 0.8903 0.00000
32 1.4235 0.00000
33 1.5674 0.00000
34 1.6901 0.00000
35 1.7544 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3319 2.00000
2 -23.7955 2.00000
3 -23.6595 2.00000
4 -23.0876 2.00000
5 -14.3746 2.00000
6 -13.0884 2.00000
7 -13.0558 2.00000
8 -11.2604 2.00000
9 -10.6785 2.00000
10 -10.1352 2.00000
11 -9.5637 2.00000
12 -9.2584 2.00000
13 -9.1980 2.00000
14 -9.0147 2.00000
15 -8.4494 2.00000
16 -8.3339 2.00000
17 -8.0201 2.00000
18 -7.4473 2.00000
19 -7.3694 2.00000
20 -7.0432 2.00000
21 -6.8803 2.00000
22 -6.4602 2.00000
23 -6.1029 2.01929
24 -5.9499 2.07012
25 -5.8525 1.91162
26 0.2325 0.00000
27 0.3343 0.00000
28 0.5015 0.00000
29 0.6726 0.00000
30 0.8323 0.00000
31 0.9397 0.00000
32 1.2816 0.00000
33 1.4244 0.00000
34 1.4724 0.00000
35 1.5991 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3318 2.00000
2 -23.7955 2.00000
3 -23.6597 2.00000
4 -23.0876 2.00000
5 -14.3746 2.00000
6 -13.0883 2.00000
7 -13.0556 2.00000
8 -11.2604 2.00000
9 -10.6788 2.00000
10 -10.1359 2.00000
11 -9.5630 2.00000
12 -9.2578 2.00000
13 -9.1990 2.00000
14 -9.0152 2.00000
15 -8.4482 2.00000
16 -8.3338 2.00000
17 -8.0210 2.00000
18 -7.4470 2.00000
19 -7.3695 2.00000
20 -7.0424 2.00000
21 -6.8779 2.00000
22 -6.4606 2.00000
23 -6.1065 2.01822
24 -5.9504 2.07019
25 -5.8492 1.89931
26 0.2065 0.00000
27 0.2688 0.00000
28 0.5433 0.00000
29 0.6238 0.00000
30 0.9289 0.00000
31 0.9904 0.00000
32 1.2157 0.00000
33 1.4065 0.00000
34 1.5242 0.00000
35 1.6631 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3320 2.00000
2 -23.7954 2.00000
3 -23.6595 2.00000
4 -23.0876 2.00000
5 -14.3758 2.00000
6 -13.0857 2.00000
7 -13.0546 2.00000
8 -11.2677 2.00000
9 -10.6820 2.00000
10 -10.1281 2.00000
11 -9.5563 2.00000
12 -9.2538 2.00000
13 -9.1982 2.00000
14 -9.0139 2.00000
15 -8.4477 2.00000
16 -8.3542 2.00000
17 -8.0119 2.00000
18 -7.4577 2.00000
19 -7.3727 2.00000
20 -7.0411 2.00000
21 -6.8815 2.00000
22 -6.4539 2.00000
23 -6.1055 2.01853
24 -5.9318 2.06371
25 -5.8593 1.93500
26 0.1436 0.00000
27 0.3330 0.00000
28 0.5483 0.00000
29 0.6446 0.00000
30 0.8022 0.00000
31 0.9827 0.00000
32 1.2748 0.00000
33 1.4112 0.00000
34 1.5610 0.00000
35 1.6007 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3315 2.00000
2 -23.7951 2.00000
3 -23.6593 2.00000
4 -23.0872 2.00000
5 -14.3745 2.00000
6 -13.0881 2.00000
7 -13.0555 2.00000
8 -11.2599 2.00000
9 -10.6780 2.00000
10 -10.1350 2.00000
11 -9.5632 2.00000
12 -9.2582 2.00000
13 -9.1986 2.00000
14 -9.0142 2.00000
15 -8.4478 2.00000
16 -8.3336 2.00000
17 -8.0205 2.00000
18 -7.4466 2.00000
19 -7.3690 2.00000
20 -7.0423 2.00000
21 -6.8781 2.00000
22 -6.4599 2.00000
23 -6.1038 2.01901
24 -5.9486 2.06988
25 -5.8532 1.91427
26 0.2340 0.00000
27 0.3727 0.00000
28 0.5755 0.00000
29 0.6606 0.00000
30 0.9350 0.00000
31 1.0290 0.00000
32 1.2412 0.00000
33 1.2549 0.00000
34 1.4635 0.00000
35 1.6029 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 -0.049 -0.023 0.008 0.062 0.029 -0.009
-16.738 20.537 0.062 0.029 -0.010 -0.079 -0.037 0.012
-0.049 0.062 -10.235 0.012 -0.039 12.640 -0.016 0.052
-0.023 0.029 0.012 -10.231 0.058 -0.016 12.635 -0.078
0.008 -0.010 -0.039 0.058 -10.321 0.052 -0.078 12.755
0.062 -0.079 12.640 -0.016 0.052 -15.528 0.021 -0.070
0.029 -0.037 -0.016 12.635 -0.078 0.021 -15.522 0.105
-0.009 0.012 0.052 -0.078 12.755 -0.070 0.105 -15.684
total augmentation occupancy for first ion, spin component: 1
3.016 0.575 0.173 0.081 -0.028 0.070 0.033 -0.011
0.575 0.142 0.159 0.074 -0.023 0.032 0.015 -0.005
0.173 0.159 2.287 -0.023 0.076 0.291 -0.016 0.054
0.081 0.074 -0.023 2.292 -0.125 -0.016 0.287 -0.081
-0.028 -0.023 0.076 -0.125 2.453 0.054 -0.081 0.407
0.070 0.032 0.291 -0.016 0.054 0.042 -0.005 0.015
0.033 0.015 -0.016 0.287 -0.081 -0.005 0.042 -0.023
-0.011 -0.005 0.054 -0.081 0.407 0.015 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 21.60011 1313.24003 -166.23613 -68.19372 -43.92162 -742.18180
Hartree 756.90144 1738.12041 642.35074 -51.61630 -35.77823 -488.65904
E(xc) -204.96993 -204.23460 -205.21200 -0.15206 -0.21040 -0.64245
Local -1358.27732 -3608.14852 -1064.95767 118.80309 77.63381 1209.82884
n-local 13.30333 13.72906 16.02895 1.04912 1.79790 -0.35918
augment 7.79503 7.10791 7.78021 -0.11987 -0.20134 0.74994
Kinetic 753.08428 736.28839 759.09393 -1.70074 -0.10612 23.36634
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0300127 3.6357384 -3.6189179 -1.9304844 -0.7860039 2.1026692
in kB -4.8546177 5.8250977 -5.7981482 -3.0929783 -1.2593177 3.3688490
external PRESSURE = -1.6092227 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
-----------------------------------------------------------------------------------------------
-.423E+02 0.207E+03 0.729E+02 0.454E+02 -.227E+03 -.823E+02 -.286E+01 0.199E+02 0.927E+01 0.467E-04 -.263E-03 -.819E-04
-.100E+03 -.383E+02 0.172E+03 0.958E+02 0.391E+02 -.190E+03 0.465E+01 -.721E+00 0.172E+02 0.262E-03 0.147E-03 0.114E-03
0.635E+02 0.684E+02 -.189E+03 -.553E+02 -.728E+02 0.205E+03 -.841E+01 0.484E+01 -.152E+02 -.360E-03 0.167E-03 -.115E-03
0.848E+02 -.149E+03 -.149E+02 -.916E+02 0.157E+03 0.877E+01 0.725E+01 -.844E+01 0.577E+01 0.200E-03 0.130E-03 0.350E-03
0.125E+03 0.147E+03 -.885E+01 -.127E+03 -.149E+03 0.972E+01 0.201E+01 0.139E+01 -.750E+00 -.393E-04 -.463E-03 -.246E-03
-.179E+03 0.718E+02 0.428E+02 0.182E+03 -.724E+02 -.424E+02 -.292E+01 -.167E+00 -.245E+00 0.176E-03 -.320E-03 0.620E-04
0.115E+03 -.817E+02 -.148E+03 -.117E+03 0.820E+02 0.151E+03 0.129E+01 -.504E+00 -.258E+01 -.325E-03 0.314E-03 0.488E-03
-.700E+02 -.161E+03 0.603E+02 0.779E+02 0.161E+03 -.616E+02 -.845E+01 -.675E+00 0.169E+01 0.273E-03 0.495E-03 -.877E-04
0.112E+02 0.428E+02 -.300E+02 -.113E+02 -.457E+02 0.321E+02 0.385E-01 0.255E+01 -.205E+01 -.266E-04 -.571E-04 -.239E-04
0.471E+02 0.152E+02 0.269E+02 -.497E+02 -.151E+02 -.290E+02 0.253E+01 -.116E+00 0.194E+01 -.586E-05 -.319E-04 0.156E-04
-.335E+02 0.238E+02 0.387E+02 0.349E+02 -.252E+02 -.414E+02 -.144E+01 0.146E+01 0.250E+01 0.128E-04 -.185E-04 0.430E-05
-.475E+02 0.574E+01 -.284E+02 0.497E+02 -.548E+01 0.311E+02 -.210E+01 -.252E+00 -.238E+01 0.158E-04 0.357E-05 -.576E-05
0.506E+02 -.120E+02 -.140E+02 -.533E+02 0.124E+02 0.139E+02 0.305E+01 -.302E+00 -.116E+00 -.106E-04 0.389E-05 0.695E-04
-.420E+01 -.210E+02 -.495E+02 0.539E+01 0.220E+02 0.521E+02 -.105E+01 -.107E+01 -.277E+01 -.363E-04 0.284E-04 0.108E-04
0.571E+01 -.400E+02 0.285E+02 -.411E+01 0.439E+02 -.322E+02 -.182E+01 -.308E+01 0.343E+01 0.355E-04 0.568E-04 0.134E-04
-.931E+01 -.295E+02 0.448E+02 0.910E+01 0.307E+02 -.470E+02 -.323E+00 -.116E+01 0.276E+01 0.182E-04 0.481E-04 0.250E-04
-.406E+02 -.329E+02 -.198E+02 0.430E+02 0.345E+02 0.218E+02 -.216E+01 -.148E+01 -.193E+01 -.339E-04 0.839E-05 -.339E-04
0.315E+02 -.320E+02 0.277E+01 -.342E+02 0.300E+02 0.578E+00 0.241E+01 0.282E+01 -.353E+01 0.368E-04 0.160E-03 -.480E-04
-----------------------------------------------------------------------------------------------
0.830E+01 -.150E+02 -.129E+02 0.355E-13 0.103E-12 0.921E-13 -.830E+01 0.150E+02 0.129E+02 0.239E-03 0.408E-03 0.511E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69512 2.22656 4.82611 0.254767 -0.105829 -0.168380
5.37574 4.68228 4.04856 0.302397 0.065234 -0.247997
3.33623 3.59608 6.66895 -0.229849 0.441539 0.702398
3.65604 5.93376 5.56373 0.529085 -0.095892 -0.367372
3.32066 2.28975 5.70652 -0.135455 -0.279609 0.122766
5.94239 3.21518 4.41635 0.112511 -0.745821 0.096639
2.94310 5.18267 6.84040 0.137246 -0.259391 -0.192984
4.98772 6.20323 4.50566 -0.545512 -0.449876 0.395417
3.29589 1.12812 6.60841 -0.047165 -0.342912 0.027475
2.14798 2.34386 4.80211 -0.098939 -0.035244 -0.139006
6.60012 2.56463 3.26131 0.025690 0.096644 -0.192100
6.91118 3.33756 5.52995 0.085770 0.005182 0.228825
1.44483 5.34172 6.86466 0.302959 0.048008 -0.288583
3.45939 5.69306 8.14564 0.135550 -0.050716 -0.156977
3.62550 7.86846 4.24805 -0.217058 0.797076 -0.314771
5.07877 6.82878 3.12368 -0.533068 -0.026353 0.562087
5.97207 6.86881 5.37784 0.218175 0.105048 0.117436
3.30814 7.42068 4.77267 -0.297103 0.832912 -0.184871
-----------------------------------------------------------------------------------
total drift: 0.000526 0.007261 -0.006720
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1262006926 eV
energy without entropy= -90.1573429205 energy(sigma->0) = -90.13658144
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.239 2.975 0.006 4.219
2 1.237 2.991 0.005 4.233
3 1.235 2.988 0.005 4.228
4 1.235 2.966 0.004 4.205
5 0.676 0.979 0.323 1.979
6 0.674 0.977 0.321 1.972
7 0.668 0.947 0.304 1.920
8 0.667 0.912 0.285 1.864
9 0.155 0.001 0.000 0.156
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.163 0.001 0.000 0.164
16 0.148 0.001 0.000 0.148
17 0.153 0.001 0.000 0.154
18 0.152 0.002 0.000 0.154
--------------------------------------------------
tot 9.16 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 161.388
User time (sec): 160.568
System time (sec): 0.820
Elapsed time (sec): 161.502
Maximum memory used (kb): 892312.
Average memory used (kb): N/A
Minor page faults: 178486
Major page faults: 0
Voluntary context switches: 2016