iterations/neb0_image01_iter158_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 2024.09.30 03:51:27
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 0.465 0.252 0.477- 5 1.64 6 1.64
2 0.556 0.476 0.354- 6 1.64 8 1.65
3 0.325 0.377 0.670- 5 1.64 7 1.65
4 0.267 0.643 0.629- 18 0.97 7 1.65
5 0.327 0.251 0.566- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.598 0.336 0.427- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.257 0.514 0.731- 13 1.48 14 1.49 4 1.65 3 1.65
8 0.537 0.640 0.364- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.325 0.125 0.644- 5 1.48
10 0.211 0.260 0.473- 5 1.49
11 0.667 0.252 0.327- 6 1.48
12 0.684 0.366 0.545- 6 1.49
13 0.111 0.493 0.750- 7 1.48
14 0.329 0.540 0.859- 7 1.49
15 0.399 0.674 0.324- 8 1.49
16 0.636 0.707 0.276- 8 1.49
17 0.559 0.687 0.505- 8 1.50
18 0.355 0.679 0.609- 4 0.97
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)
0.464919910 0.252211680 0.476775030
0.556042620 0.476248620 0.354486740
0.325450540 0.377483920 0.669823140
0.267253580 0.642764480 0.628750670
0.327406110 0.251068830 0.565795990
0.597566260 0.335644130 0.427344570
0.256936690 0.514259890 0.731484990
0.537404100 0.639526140 0.364130250
0.325498680 0.124789050 0.643776800
0.211374550 0.259895260 0.473419960
0.667443300 0.252066080 0.327042240
0.683877480 0.366112970 0.544685420
0.111330400 0.493166820 0.750486230
0.328800640 0.540143940 0.859209410
0.398594340 0.674040510 0.324015570
0.636473900 0.707192610 0.275858730
0.558792180 0.686530270 0.505144940
0.354920670 0.679372660 0.608827240
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)
0.46491991 0.25221168 0.47677503
0.55604262 0.47624862 0.35448674
0.32545054 0.37748392 0.66982314
0.26725358 0.64276448 0.62875067
0.32740611 0.25106883 0.56579599
0.59756626 0.33564413 0.42734457
0.25693669 0.51425989 0.73148499
0.53740410 0.63952614 0.36413025
0.32549868 0.12478905 0.64377680
0.21137455 0.25989526 0.47341996
0.66744330 0.25206608 0.32704224
0.68387748 0.36611297 0.54468542
0.11133040 0.49316682 0.75048623
0.32880064 0.54014394 0.85920941
0.39859434 0.67404051 0.32401557
0.63647390 0.70719261 0.27585873
0.55879218 0.68653027 0.50514494
0.35492067 0.67937266 0.60882724
position of ions in cartesian coordinates (Angst):
4.64919910 2.52211680 4.76775030
5.56042620 4.76248620 3.54486740
3.25450540 3.77483920 6.69823140
2.67253580 6.42764480 6.28750670
3.27406110 2.51068830 5.65795990
5.97566260 3.35644130 4.27344570
2.56936690 5.14259890 7.31484990
5.37404100 6.39526140 3.64130250
3.25498680 1.24789050 6.43776800
2.11374550 2.59895260 4.73419960
6.67443300 2.52066080 3.27042240
6.83877480 3.66112970 5.44685420
1.11330400 4.93166820 7.50486230
3.28800640 5.40143940 8.59209410
3.98594340 6.74040510 3.24015570
6.36473900 7.07192610 2.75858730
5.58792180 6.86530270 5.05144940
3.54920670 6.79372660 6.08827240
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4067 (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) : 0.3661364E+03 (-0.1430172E+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 = 844.40444302
-Hartree energ DENC = -2638.30291654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88554161
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00062651
eigenvalues EBANDS = -272.57615762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.13635497 eV
energy without entropy = 366.13572846 energy(sigma->0) = 366.13614613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3629008E+03 (-0.3500368E+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 = 844.40444302
-Hartree energ DENC = -2638.30291654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88554161
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00324093
eigenvalues EBANDS = -635.47953744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23558957 eV
energy without entropy = 3.23234864 energy(sigma->0) = 3.23450926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9880115E+02 (-0.9845226E+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 = 844.40444302
-Hartree energ DENC = -2638.30291654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88554161
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02234352
eigenvalues EBANDS = -734.29978580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56555620 eV
energy without entropy = -95.58789972 energy(sigma->0) = -95.57300404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4675640E+01 (-0.4664346E+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 = 844.40444302
-Hartree energ DENC = -2638.30291654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88554161
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02968568
eigenvalues EBANDS = -738.98276782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24119606 eV
energy without entropy = -100.27088174 energy(sigma->0) = -100.25109129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9319607E-01 (-0.9314806E-01)
number of electron 49.9999892 magnetization
augmentation part 2.6723457 magnetization
Broyden mixing:
rms(total) = 0.22263E+01 rms(broyden)= 0.22253E+01
rms(prec ) = 0.27360E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.40444302
-Hartree energ DENC = -2638.30291654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88554161
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02926962
eigenvalues EBANDS = -739.07554783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33439213 eV
energy without entropy = -100.36366175 energy(sigma->0) = -100.34414867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8643567E+01 (-0.3097929E+01)
number of electron 49.9999909 magnetization
augmentation part 2.1091883 magnetization
Broyden mixing:
rms(total) = 0.11695E+01 rms(broyden)= 0.11691E+01
rms(prec ) = 0.13019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1706
1.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.40444302
-Hartree energ DENC = -2741.27464746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66336132
PAW double counting = 3111.74729639 -3050.16460330
entropy T*S EENTRO = 0.02422179
eigenvalues EBANDS = -632.72604833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69082537 eV
energy without entropy = -91.71504716 energy(sigma->0) = -91.69889930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8117935E+00 (-0.1825710E+00)
number of electron 49.9999911 magnetization
augmentation part 2.0228194 magnetization
Broyden mixing:
rms(total) = 0.48432E+00 rms(broyden)= 0.48425E+00
rms(prec ) = 0.58929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
1.1383 1.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.40444302
-Hartree energ DENC = -2767.47153992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76296539
PAW double counting = 4746.17331947 -4684.70282321
entropy T*S EENTRO = 0.02197319
eigenvalues EBANDS = -607.70252104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87903192 eV
energy without entropy = -90.90100511 energy(sigma->0) = -90.88635631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3764591E+00 (-0.5559320E-01)
number of electron 49.9999910 magnetization
augmentation part 2.0456669 magnetization
Broyden mixing:
rms(total) = 0.16644E+00 rms(broyden)= 0.16643E+00
rms(prec ) = 0.22545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.2023 1.1025 1.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.40444302
-Hartree energ DENC = -2782.43189469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00991407
PAW double counting = 5472.54391069 -5411.07682716
entropy T*S EENTRO = 0.01952499
eigenvalues EBANDS = -593.60679493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50257281 eV
energy without entropy = -90.52209781 energy(sigma->0) = -90.50908115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8159070E-01 (-0.1322932E-01)
number of electron 49.9999910 magnetization
augmentation part 2.0491227 magnetization
Broyden mixing:
rms(total) = 0.42296E-01 rms(broyden)= 0.42274E-01
rms(prec ) = 0.83266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5358
2.3914 1.1096 1.1096 1.5326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.40444302
-Hartree energ DENC = -2798.16137175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02997313
PAW double counting = 5779.47806384 -5718.06669322
entropy T*S EENTRO = 0.01840574
eigenvalues EBANDS = -578.75895406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42098211 eV
energy without entropy = -90.43938785 energy(sigma->0) = -90.42711736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4596025E-02 (-0.4745352E-02)
number of electron 49.9999910 magnetization
augmentation part 2.0380165 magnetization
Broyden mixing:
rms(total) = 0.32263E-01 rms(broyden)= 0.32249E-01
rms(prec ) = 0.53719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5506
2.2857 2.2857 0.9229 1.1294 1.1294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.40444302
-Hartree energ DENC = -2806.89260603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40378616
PAW double counting = 5817.64922249 -5756.25338696
entropy T*S EENTRO = 0.01770038
eigenvalues EBANDS = -570.38069634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41638609 eV
energy without entropy = -90.43408647 energy(sigma->0) = -90.42228621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4053118E-02 (-0.7974676E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0415579 magnetization
Broyden mixing:
rms(total) = 0.12082E-01 rms(broyden)= 0.12080E-01
rms(prec ) = 0.30477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5509
2.6621 1.9503 1.0040 1.2414 1.2238 1.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.40444302
-Hartree energ DENC = -2807.49443745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33160977
PAW double counting = 5760.07829228 -5698.64709179
entropy T*S EENTRO = 0.01741971
eigenvalues EBANDS = -569.74582594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42043921 eV
energy without entropy = -90.43785892 energy(sigma->0) = -90.42624578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3346313E-02 (-0.6460097E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0452676 magnetization
Broyden mixing:
rms(total) = 0.13122E-01 rms(broyden)= 0.13113E-01
rms(prec ) = 0.23005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
2.6025 2.6025 0.9531 1.1264 1.1264 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.40444302
-Hartree energ DENC = -2809.96856316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41083037
PAW double counting = 5763.30785921 -5701.86667458
entropy T*S EENTRO = 0.01702563
eigenvalues EBANDS = -567.36385721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42378552 eV
energy without entropy = -90.44081115 energy(sigma->0) = -90.42946073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2438587E-02 (-0.1572366E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0434247 magnetization
Broyden mixing:
rms(total) = 0.76209E-02 rms(broyden)= 0.76193E-02
rms(prec ) = 0.14601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6292
3.2335 2.5699 1.9224 0.9275 1.0850 1.0850 1.1050 1.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.40444302
-Hartree energ DENC = -2810.91143161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40698847
PAW double counting = 5747.92038119 -5686.47774469
entropy T*S EENTRO = 0.01692957
eigenvalues EBANDS = -566.42094126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42622411 eV
energy without entropy = -90.44315368 energy(sigma->0) = -90.43186730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3169441E-02 (-0.1529205E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0418775 magnetization
Broyden mixing:
rms(total) = 0.69821E-02 rms(broyden)= 0.69787E-02
rms(prec ) = 0.10226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7024
4.3445 2.4180 2.4180 1.1505 1.1505 1.0549 0.8788 0.9530 0.9530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.40444302
-Hartree energ DENC = -2812.35566601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44259068
PAW double counting = 5756.99080826 -5695.54852490
entropy T*S EENTRO = 0.01672677
eigenvalues EBANDS = -565.01492257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42939355 eV
energy without entropy = -90.44612032 energy(sigma->0) = -90.43496914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1581118E-02 (-0.2985461E-04)
number of electron 49.9999910 magnetization
augmentation part 2.0411048 magnetization
Broyden mixing:
rms(total) = 0.55130E-02 rms(broyden)= 0.55122E-02
rms(prec ) = 0.78106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7099
4.7940 2.5028 2.5028 1.0571 1.0571 1.1349 1.1349 1.0828 0.9161 0.9161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.40444302
-Hartree energ DENC = -2812.84637484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45607220
PAW double counting = 5759.98590798 -5698.54541543
entropy T*S EENTRO = 0.01662385
eigenvalues EBANDS = -564.53738264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43097466 eV
energy without entropy = -90.44759852 energy(sigma->0) = -90.43651595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1362896E-02 (-0.1102132E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0433179 magnetization
Broyden mixing:
rms(total) = 0.39082E-02 rms(broyden)= 0.39022E-02
rms(prec ) = 0.54657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8310
5.8644 2.8251 2.5995 1.7571 1.0203 1.0203 1.1065 1.1065 0.9872 0.9872
0.8667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.40444302
-Hartree energ DENC = -2812.75998979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44138123
PAW double counting = 5753.91692290 -5692.47208271
entropy T*S EENTRO = 0.01662051
eigenvalues EBANDS = -564.61478391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43233756 eV
energy without entropy = -90.44895807 energy(sigma->0) = -90.43787773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8411372E-03 (-0.1451532E-04)
number of electron 49.9999910 magnetization
augmentation part 2.0432662 magnetization
Broyden mixing:
rms(total) = 0.33384E-02 rms(broyden)= 0.33382E-02
rms(prec ) = 0.41702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8559
6.4108 3.0232 2.3131 2.3131 1.0169 1.0169 1.1258 1.1258 1.0313 1.0313
0.9849 0.8775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.40444302
-Hartree energ DENC = -2812.81572183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43924180
PAW double counting = 5754.57153223 -5693.12755562
entropy T*S EENTRO = 0.01663162
eigenvalues EBANDS = -564.55690111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43317870 eV
energy without entropy = -90.44981032 energy(sigma->0) = -90.43872257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3217524E-03 (-0.7687716E-05)
number of electron 49.9999910 magnetization
augmentation part 2.0432380 magnetization
Broyden mixing:
rms(total) = 0.19622E-02 rms(broyden)= 0.19617E-02
rms(prec ) = 0.25013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9441
6.9861 3.5452 2.5301 2.2777 1.7608 1.0547 1.0547 1.1334 1.1334 1.0127
1.0127 0.8861 0.8861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.40444302
-Hartree energ DENC = -2812.75974051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43437943
PAW double counting = 5754.97492856 -5693.53012924
entropy T*S EENTRO = 0.01660740
eigenvalues EBANDS = -564.60914030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43350045 eV
energy without entropy = -90.45010785 energy(sigma->0) = -90.43903625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1945146E-03 (-0.1047989E-04)
number of electron 49.9999910 magnetization
augmentation part 2.0424017 magnetization
Broyden mixing:
rms(total) = 0.96122E-03 rms(broyden)= 0.95908E-03
rms(prec ) = 0.12024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9214
7.2253 4.0214 2.6290 2.1504 1.7932 1.0411 1.0411 1.1053 1.1053 1.0993
1.0993 0.9737 0.8461 0.7692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.40444302
-Hartree energ DENC = -2812.83644183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43981792
PAW double counting = 5759.44794675 -5698.00450672
entropy T*S EENTRO = 0.01659110
eigenvalues EBANDS = -564.53669639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43369496 eV
energy without entropy = -90.45028606 energy(sigma->0) = -90.43922533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2728937E-04 (-0.1052054E-05)
number of electron 49.9999910 magnetization
augmentation part 2.0424300 magnetization
Broyden mixing:
rms(total) = 0.97757E-03 rms(broyden)= 0.97746E-03
rms(prec ) = 0.11797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8979
7.3484 4.0079 2.6132 2.0741 2.0741 1.0799 1.0799 1.1593 1.1593 1.1812
1.1812 0.9829 0.8720 0.8274 0.8274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.40444302
-Hartree energ DENC = -2812.82329068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43905356
PAW double counting = 5758.82428566 -5697.38073646
entropy T*S EENTRO = 0.01660143
eigenvalues EBANDS = -564.54922997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43372225 eV
energy without entropy = -90.45032368 energy(sigma->0) = -90.43925606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.3789690E-04 (-0.7630001E-06)
number of electron 49.9999910 magnetization
augmentation part 2.0424976 magnetization
Broyden mixing:
rms(total) = 0.73105E-03 rms(broyden)= 0.73096E-03
rms(prec ) = 0.92157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9148
7.5380 4.2701 2.6648 2.6648 2.0699 1.0719 1.0719 1.0959 1.0959 1.3227
1.1459 1.1459 0.8803 0.8803 0.9068 0.8124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.40444302
-Hartree energ DENC = -2812.81725904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43901679
PAW double counting = 5757.60092397 -5696.15744155
entropy T*S EENTRO = 0.01661331
eigenvalues EBANDS = -564.55520784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43376015 eV
energy without entropy = -90.45037346 energy(sigma->0) = -90.43929792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1394692E-04 (-0.4712868E-06)
number of electron 49.9999910 magnetization
augmentation part 2.0425356 magnetization
Broyden mixing:
rms(total) = 0.34208E-03 rms(broyden)= 0.34195E-03
rms(prec ) = 0.43229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9179
7.6730 4.6237 2.8438 2.7689 2.0499 1.6238 1.0803 1.0803 1.1407 1.1407
1.1180 1.1180 0.9261 0.9261 0.8795 0.8795 0.7322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.40444302
-Hartree energ DENC = -2812.80360197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43829835
PAW double counting = 5756.93485731 -5695.49120041
entropy T*S EENTRO = 0.01660687
eigenvalues EBANDS = -564.56832846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43377410 eV
energy without entropy = -90.45038097 energy(sigma->0) = -90.43930972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3819910E-05 (-0.7587367E-06)
number of electron 49.9999910 magnetization
augmentation part 2.0425356 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.40444302
-Hartree energ DENC = -2812.79535332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43777734
PAW double counting = 5756.77511595 -5695.33126050
entropy T*S EENTRO = 0.01659889
eigenvalues EBANDS = -564.57625049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43377792 eV
energy without entropy = -90.45037681 energy(sigma->0) = -90.43931088
--------------------------------------------------------------------------------------------------------
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 -79.6849 2 -79.7680 3 -79.6542 4 -79.6302 5 -93.0806
6 -93.1175 7 -92.9598 8 -92.9238 9 -39.6382 10 -39.6305
11 -39.6659 12 -39.6541 13 -39.6170 14 -39.5648 15 -39.8365
16 -39.8819 17 -39.9717 18 -43.9208
E-fermi : -5.7999 XC(G=0): -2.6555 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2179 2.00000
2 -24.0412 2.00000
3 -23.7037 2.00000
4 -23.3487 2.00000
5 -14.1199 2.00000
6 -13.4374 2.00000
7 -12.6618 2.00000
8 -11.6282 2.00000
9 -10.6271 2.00000
10 -9.7269 2.00000
11 -9.4730 2.00000
12 -9.2593 2.00000
13 -9.0491 2.00000
14 -8.6190 2.00000
15 -8.4680 2.00000
16 -8.2370 2.00000
17 -7.9404 2.00000
18 -7.7827 2.00000
19 -7.1466 2.00000
20 -6.9198 2.00000
21 -6.7802 2.00000
22 -6.5934 2.00000
23 -6.3311 2.00112
24 -6.2031 2.01518
25 -5.9612 1.98338
26 -0.0321 0.00000
27 0.0439 0.00000
28 0.5359 0.00000
29 0.6537 0.00000
30 0.7275 0.00000
31 1.0797 0.00000
32 1.3736 0.00000
33 1.4946 0.00000
34 1.6345 0.00000
35 1.6530 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2183 2.00000
2 -24.0418 2.00000
3 -23.7042 2.00000
4 -23.3492 2.00000
5 -14.1201 2.00000
6 -13.4377 2.00000
7 -12.6624 2.00000
8 -11.6285 2.00000
9 -10.6267 2.00000
10 -9.7265 2.00000
11 -9.4755 2.00000
12 -9.2598 2.00000
13 -9.0490 2.00000
14 -8.6195 2.00000
15 -8.4681 2.00000
16 -8.2366 2.00000
17 -7.9415 2.00000
18 -7.7834 2.00000
19 -7.1488 2.00000
20 -6.9216 2.00000
21 -6.7808 2.00000
22 -6.5943 2.00000
23 -6.3334 2.00106
24 -6.1978 2.01654
25 -5.9663 1.99564
26 -0.0040 0.00000
27 0.1449 0.00000
28 0.5837 0.00000
29 0.6676 0.00000
30 0.7758 0.00000
31 0.9251 0.00000
32 1.2342 0.00000
33 1.4276 0.00000
34 1.6185 0.00000
35 1.6966 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2184 2.00000
2 -24.0418 2.00000
3 -23.7042 2.00000
4 -23.3492 2.00000
5 -14.1198 2.00000
6 -13.4375 2.00000
7 -12.6633 2.00000
8 -11.6288 2.00000
9 -10.6251 2.00000
10 -9.7277 2.00000
11 -9.4736 2.00000
12 -9.2600 2.00000
13 -9.0490 2.00000
14 -8.6178 2.00000
15 -8.4714 2.00000
16 -8.2392 2.00000
17 -7.9446 2.00000
18 -7.7828 2.00000
19 -7.1457 2.00000
20 -6.9219 2.00000
21 -6.7839 2.00000
22 -6.5928 2.00000
23 -6.3275 2.00122
24 -6.2032 2.01514
25 -5.9568 1.97188
26 -0.0149 0.00000
27 0.0666 0.00000
28 0.5053 0.00000
29 0.6637 0.00000
30 0.9565 0.00000
31 0.9706 0.00000
32 1.0794 0.00000
33 1.4121 0.00000
34 1.5680 0.00000
35 1.7069 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2184 2.00000
2 -24.0418 2.00000
3 -23.7042 2.00000
4 -23.3491 2.00000
5 -14.1202 2.00000
6 -13.4374 2.00000
7 -12.6624 2.00000
8 -11.6290 2.00000
9 -10.6269 2.00000
10 -9.7274 2.00000
11 -9.4741 2.00000
12 -9.2613 2.00000
13 -9.0474 2.00000
14 -8.6179 2.00000
15 -8.4687 2.00000
16 -8.2384 2.00000
17 -7.9417 2.00000
18 -7.7832 2.00000
19 -7.1480 2.00000
20 -6.9187 2.00000
21 -6.7811 2.00000
22 -6.5934 2.00000
23 -6.3328 2.00108
24 -6.2053 2.01464
25 -5.9618 1.98504
26 -0.0089 0.00000
27 0.1638 0.00000
28 0.4739 0.00000
29 0.6785 0.00000
30 0.7832 0.00000
31 0.9992 0.00000
32 1.1796 0.00000
33 1.4090 0.00000
34 1.5764 0.00000
35 1.6626 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2184 2.00000
2 -24.0418 2.00000
3 -23.7042 2.00000
4 -23.3491 2.00000
5 -14.1198 2.00000
6 -13.4375 2.00000
7 -12.6634 2.00000
8 -11.6286 2.00000
9 -10.6245 2.00000
10 -9.7269 2.00000
11 -9.4757 2.00000
12 -9.2601 2.00000
13 -9.0483 2.00000
14 -8.6177 2.00000
15 -8.4712 2.00000
16 -8.2384 2.00000
17 -7.9450 2.00000
18 -7.7828 2.00000
19 -7.1475 2.00000
20 -6.9226 2.00000
21 -6.7836 2.00000
22 -6.5930 2.00000
23 -6.3292 2.00117
24 -6.1972 2.01668
25 -5.9610 1.98296
26 0.0131 0.00000
27 0.1291 0.00000
28 0.5922 0.00000
29 0.7266 0.00000
30 0.8452 0.00000
31 1.0244 0.00000
32 1.1969 0.00000
33 1.2591 0.00000
34 1.4698 0.00000
35 1.5537 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2184 2.00000
2 -24.0417 2.00000
3 -23.7041 2.00000
4 -23.3492 2.00000
5 -14.1199 2.00000
6 -13.4372 2.00000
7 -12.6636 2.00000
8 -11.6289 2.00000
9 -10.6247 2.00000
10 -9.7279 2.00000
11 -9.4742 2.00000
12 -9.2617 2.00000
13 -9.0469 2.00000
14 -8.6162 2.00000
15 -8.4718 2.00000
16 -8.2401 2.00000
17 -7.9452 2.00000
18 -7.7828 2.00000
19 -7.1464 2.00000
20 -6.9197 2.00000
21 -6.7839 2.00000
22 -6.5920 2.00000
23 -6.3288 2.00119
24 -6.2046 2.01480
25 -5.9564 1.97085
26 0.0206 0.00000
27 0.1395 0.00000
28 0.5246 0.00000
29 0.6931 0.00000
30 0.8251 0.00000
31 1.0191 0.00000
32 1.1044 0.00000
33 1.2860 0.00000
34 1.4596 0.00000
35 1.7561 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2182 2.00000
2 -24.0418 2.00000
3 -23.7041 2.00000
4 -23.3493 2.00000
5 -14.1202 2.00000
6 -13.4374 2.00000
7 -12.6625 2.00000
8 -11.6286 2.00000
9 -10.6263 2.00000
10 -9.7266 2.00000
11 -9.4760 2.00000
12 -9.2613 2.00000
13 -9.0468 2.00000
14 -8.6177 2.00000
15 -8.4684 2.00000
16 -8.2375 2.00000
17 -7.9422 2.00000
18 -7.7835 2.00000
19 -7.1496 2.00000
20 -6.9196 2.00000
21 -6.7807 2.00000
22 -6.5936 2.00000
23 -6.3346 2.00103
24 -6.1991 2.01619
25 -5.9659 1.99475
26 0.0082 0.00000
27 0.2414 0.00000
28 0.6214 0.00000
29 0.6754 0.00000
30 0.8053 0.00000
31 0.9843 0.00000
32 1.1894 0.00000
33 1.2676 0.00000
34 1.3924 0.00000
35 1.5614 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2180 2.00000
2 -24.0414 2.00000
3 -23.7037 2.00000
4 -23.3488 2.00000
5 -14.1197 2.00000
6 -13.4370 2.00000
7 -12.6633 2.00000
8 -11.6283 2.00000
9 -10.6238 2.00000
10 -9.7268 2.00000
11 -9.4760 2.00000
12 -9.2613 2.00000
13 -9.0458 2.00000
14 -8.6156 2.00000
15 -8.4712 2.00000
16 -8.2388 2.00000
17 -7.9452 2.00000
18 -7.7824 2.00000
19 -7.1476 2.00000
20 -6.9199 2.00000
21 -6.7831 2.00000
22 -6.5919 2.00000
23 -6.3298 2.00116
24 -6.1980 2.01648
25 -5.9602 1.98081
26 0.0450 0.00000
27 0.1960 0.00000
28 0.5879 0.00000
29 0.6721 0.00000
30 0.9483 0.00000
31 1.0850 0.00000
32 1.1376 0.00000
33 1.2810 0.00000
34 1.4193 0.00000
35 1.5450 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
13.680 -16.761 -0.039 -0.020 0.003 0.050 0.025 -0.004
-16.761 20.567 0.050 0.025 -0.004 -0.063 -0.031 0.005
-0.039 0.050 -10.245 0.014 -0.038 12.654 -0.019 0.051
-0.020 0.025 0.014 -10.253 0.064 -0.019 12.666 -0.086
0.003 -0.004 -0.038 0.064 -10.344 0.051 -0.086 12.787
0.050 -0.063 12.654 -0.019 0.051 -15.550 0.026 -0.068
0.025 -0.031 -0.019 12.666 -0.086 0.026 -15.565 0.115
-0.004 0.005 0.051 -0.086 12.787 -0.068 0.115 -15.728
total augmentation occupancy for first ion, spin component: 1
3.017 0.576 0.137 0.068 -0.012 0.055 0.027 -0.004
0.576 0.140 0.128 0.063 -0.009 0.025 0.012 -0.002
0.137 0.128 2.265 -0.028 0.075 0.277 -0.019 0.052
0.068 0.063 -0.028 2.297 -0.130 -0.019 0.291 -0.088
-0.012 -0.009 0.075 -0.130 2.466 0.052 -0.089 0.413
0.055 0.025 0.277 -0.019 0.052 0.038 -0.006 0.015
0.027 0.012 -0.019 0.291 -0.089 -0.006 0.043 -0.025
-0.004 -0.002 0.052 -0.088 0.413 0.015 -0.025 0.077
------------------------ 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 0.63691 893.87958 -50.11406 -54.40078 -57.70203 -602.83172
Hartree 726.42145 1340.37586 746.01896 -53.25419 -27.76816 -425.96210
E(xc) -204.17596 -203.64776 -204.48362 0.04302 -0.05382 -0.38464
Local -1300.58044 -2792.31249 -1290.27404 113.45214 81.07384 1012.07464
n-local 17.15424 16.54971 16.11131 0.51191 -0.77254 -0.23231
augment 6.83430 6.73748 8.15829 -0.47196 0.32467 0.71093
Kinetic 743.40001 728.17196 764.40616 -5.99087 4.75488 16.62014
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7764407 -2.7126037 -2.6439430 -0.1107239 -0.1431539 -0.0050611
in kB -4.4483503 -4.3460722 -4.2360655 -0.1773994 -0.2293579 -0.0081088
external PRESSURE = -4.3434960 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
-----------------------------------------------------------------------------------------------
-.295E+02 0.171E+03 0.570E+02 0.307E+02 -.187E+03 -.650E+02 -.111E+01 0.162E+02 0.793E+01 -.153E-03 -.203E-04 0.560E-03
-.550E+02 -.376E+02 0.141E+03 0.505E+02 0.328E+02 -.158E+03 0.442E+01 0.498E+01 0.167E+02 0.467E-03 0.281E-03 0.267E-03
0.138E+02 0.520E+02 -.128E+03 -.112E+01 -.532E+02 0.137E+03 -.127E+02 0.140E+01 -.916E+01 -.133E-04 -.214E-03 0.171E-03
0.105E+03 -.165E+03 0.192E+02 -.140E+03 0.176E+03 -.313E+02 0.347E+02 -.103E+02 0.121E+02 -.698E-03 0.694E-03 0.176E-03
0.110E+03 0.134E+03 -.319E+00 -.113E+03 -.136E+03 0.151E-01 0.280E+01 0.222E+01 0.311E+00 -.407E-03 -.171E-03 0.490E-03
-.156E+03 0.661E+02 0.152E+02 0.160E+03 -.670E+02 -.146E+02 -.388E+01 0.739E+00 -.485E+00 0.823E-03 -.115E-02 0.719E-03
0.813E+02 -.265E+02 -.144E+03 -.829E+02 0.278E+02 0.147E+03 0.159E+01 -.148E+01 -.267E+01 -.145E-03 0.695E-03 -.231E-03
-.204E+02 -.144E+03 0.401E+02 0.196E+02 0.147E+03 -.402E+02 0.783E+00 -.318E+01 0.238E-01 -.144E-03 0.178E-02 0.607E-04
0.950E+01 0.438E+02 -.239E+02 -.954E+01 -.466E+02 0.256E+02 0.414E-01 0.272E+01 -.168E+01 -.547E-04 -.842E-04 0.720E-04
0.442E+02 0.131E+02 0.280E+02 -.467E+02 -.129E+02 -.300E+02 0.247E+01 -.185E+00 0.198E+01 -.611E-04 -.275E-04 0.729E-04
-.327E+02 0.296E+02 0.314E+02 0.342E+02 -.315E+02 -.336E+02 -.153E+01 0.182E+01 0.220E+01 0.880E-04 -.116E-03 -.417E-04
-.418E+02 -.142E+00 -.310E+02 0.436E+02 0.780E+00 0.335E+02 -.184E+01 -.635E+00 -.249E+01 0.811E-04 -.214E-04 0.112E-03
0.481E+02 0.239E+01 -.192E+02 -.513E+02 -.282E+01 0.196E+02 0.315E+01 0.444E+00 -.411E+00 -.398E-04 0.450E-04 0.224E-04
-.112E+02 -.114E+02 -.463E+02 0.128E+02 0.120E+02 0.490E+02 -.152E+01 -.537E+00 -.272E+01 -.415E-05 0.631E-04 0.402E-04
0.298E+02 -.233E+02 0.229E+02 -.328E+02 0.241E+02 -.238E+02 0.297E+01 -.720E+00 0.851E+00 -.703E-05 0.109E-03 -.374E-05
-.267E+02 -.270E+02 0.256E+02 0.288E+02 0.285E+02 -.275E+02 -.209E+01 -.143E+01 0.186E+01 -.530E-06 0.107E-03 -.433E-04
-.185E+02 -.286E+02 -.248E+02 0.190E+02 0.295E+02 0.276E+02 -.507E+00 -.955E+00 -.277E+01 -.183E-04 0.106E-03 0.538E-04
-.705E+02 -.556E+02 0.129E+02 0.779E+02 0.589E+02 -.148E+02 -.736E+01 -.331E+01 0.186E+01 -.552E-03 -.119E-03 0.162E-03
-----------------------------------------------------------------------------------------------
-.204E+02 -.781E+01 -.235E+02 -.284E-13 -.284E-13 -.107E-13 0.204E+02 0.781E+01 0.235E+02 -.839E-03 0.196E-02 0.266E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64920 2.52212 4.76775 0.163767 0.064772 -0.083548
5.56043 4.76249 3.54487 -0.022889 0.143880 -0.045169
3.25451 3.77484 6.69823 -0.001212 0.116629 0.076567
2.67254 6.42764 6.28751 -0.015029 0.014688 -0.059861
3.27406 2.51069 5.65796 -0.047991 -0.022986 0.007341
5.97566 3.35644 4.27345 -0.027092 -0.140524 0.060326
2.56937 5.14260 7.31485 0.015409 -0.168014 0.036131
5.37404 6.39526 3.64130 -0.001722 -0.043938 0.009106
3.25499 1.24789 6.43777 0.001322 -0.036008 0.033236
2.11375 2.59895 4.73420 -0.066118 0.000268 -0.048544
6.67443 2.52066 3.27042 0.013799 -0.053304 -0.029788
6.83877 3.66113 5.44685 0.012562 0.002903 0.058836
1.11330 4.93167 7.50486 -0.036439 0.012759 0.009507
3.28801 5.40144 8.59209 0.001620 0.028019 0.012687
3.98594 6.74041 3.24016 -0.045408 0.047804 -0.056014
6.36474 7.07193 2.75859 -0.002445 -0.003539 -0.001801
5.58792 6.86530 5.05145 -0.003659 -0.015946 0.013888
3.54921 6.79373 6.08827 0.061524 0.052536 0.007101
-----------------------------------------------------------------------------------
total drift: 0.005862 0.001879 0.004669
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4337779176 eV
energy without entropy= -90.4503768102 energy(sigma->0) = -90.43931088
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.234 2.977 0.005 4.216
3 1.235 2.977 0.004 4.216
4 1.246 2.946 0.011 4.202
5 0.671 0.962 0.312 1.945
6 0.671 0.960 0.310 1.941
7 0.675 0.962 0.301 1.938
8 0.687 0.979 0.205 1.871
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.665
User time (sec): 160.817
System time (sec): 0.848
Elapsed time (sec): 161.779
Maximum memory used (kb): 892820.
Average memory used (kb): N/A
Minor page faults: 143322
Major page faults: 0
Voluntary context switches: 3603