./iterations/neb0_image01_iter153_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 03:37:27
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 0.466 0.251 0.476- 6 1.64 5 1.64
2 0.555 0.476 0.356- 6 1.64 8 1.64
3 0.326 0.378 0.669- 5 1.64 7 1.65
4 0.267 0.643 0.628- 18 0.97 7 1.65
5 0.327 0.251 0.565- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.335 0.428- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.257 0.514 0.731- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.537 0.639 0.365- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.325 0.125 0.644- 5 1.49
10 0.211 0.260 0.473- 5 1.49
11 0.668 0.253 0.326- 6 1.48
12 0.684 0.366 0.545- 6 1.49
13 0.112 0.493 0.750- 7 1.48
14 0.330 0.540 0.858- 7 1.49
15 0.397 0.673 0.326- 8 1.49
16 0.635 0.707 0.276- 8 1.49
17 0.560 0.687 0.506- 8 1.50
18 0.355 0.681 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)
0.465561870 0.250990830 0.476425340
0.555495150 0.476367810 0.355533200
0.326042740 0.377999660 0.668851320
0.267327590 0.643311660 0.627934230
0.327360750 0.250902420 0.565417230
0.597560290 0.335085460 0.427552670
0.257227020 0.514197270 0.730677030
0.537174440 0.639311370 0.365328500
0.324934580 0.124717620 0.643922510
0.211267980 0.259946410 0.472568140
0.667824010 0.252612780 0.326379130
0.683656210 0.365647720 0.545351310
0.111639360 0.492732370 0.750296440
0.330072310 0.540472570 0.857841910
0.397216280 0.672992940 0.326176360
0.635043090 0.706804770 0.275807020
0.559910170 0.687241440 0.505740650
0.354772140 0.681182800 0.609254960
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)
0.46556187 0.25099083 0.47642534
0.55549515 0.47636781 0.35553320
0.32604274 0.37799966 0.66885132
0.26732759 0.64331166 0.62793423
0.32736075 0.25090242 0.56541723
0.59756029 0.33508546 0.42755267
0.25722702 0.51419727 0.73067703
0.53717444 0.63931137 0.36532850
0.32493458 0.12471762 0.64392251
0.21126798 0.25994641 0.47256814
0.66782401 0.25261278 0.32637913
0.68365621 0.36564772 0.54535131
0.11163936 0.49273237 0.75029644
0.33007231 0.54047257 0.85784191
0.39721628 0.67299294 0.32617636
0.63504309 0.70680477 0.27580702
0.55991017 0.68724144 0.50574065
0.35477214 0.68118280 0.60925496
position of ions in cartesian coordinates (Angst):
4.65561870 2.50990830 4.76425340
5.55495150 4.76367810 3.55533200
3.26042740 3.77999660 6.68851320
2.67327590 6.43311660 6.27934230
3.27360750 2.50902420 5.65417230
5.97560290 3.35085460 4.27552670
2.57227020 5.14197270 7.30677030
5.37174440 6.39311370 3.65328500
3.24934580 1.24717620 6.43922510
2.11267980 2.59946410 4.72568140
6.67824010 2.52612780 3.26379130
6.83656210 3.65647720 5.45351310
1.11639360 4.92732370 7.50296440
3.30072310 5.40472570 8.57841910
3.97216280 6.72992940 3.26176360
6.35043090 7.06804770 2.75807020
5.59910170 6.87241440 5.05740650
3.54772140 6.81182800 6.09254960
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3659062E+03 (-0.1429961E+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 = 844.99213037
-Hartree energ DENC = -2639.35479139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86424402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00028199
eigenvalues EBANDS = -272.32052004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.90616294 eV
energy without entropy = 365.90588095 energy(sigma->0) = 365.90606894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3626926E+03 (-0.3497972E+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 = 844.99213037
-Hartree energ DENC = -2639.35479139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86424402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00322654
eigenvalues EBANDS = -635.01610584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.21352170 eV
energy without entropy = 3.21029515 energy(sigma->0) = 3.21244618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9880236E+02 (-0.9845388E+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 = 844.99213037
-Hartree energ DENC = -2639.35479139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86424402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02185576
eigenvalues EBANDS = -733.83709484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58883809 eV
energy without entropy = -95.61069385 energy(sigma->0) = -95.59612335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4629661E+01 (-0.4618464E+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 = 844.99213037
-Hartree energ DENC = -2639.35479139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86424402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02946925
eigenvalues EBANDS = -738.47436906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21849882 eV
energy without entropy = -100.24796807 energy(sigma->0) = -100.22832190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9251084E-01 (-0.9246545E-01)
number of electron 49.9999886 magnetization
augmentation part 2.6719886 magnetization
Broyden mixing:
rms(total) = 0.22228E+01 rms(broyden)= 0.22218E+01
rms(prec ) = 0.27326E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.99213037
-Hartree energ DENC = -2639.35479139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86424402
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02902546
eigenvalues EBANDS = -738.56643611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31100966 eV
energy without entropy = -100.34003511 energy(sigma->0) = -100.32068481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8629276E+01 (-0.3101598E+01)
number of electron 49.9999903 magnetization
augmentation part 2.1082462 magnetization
Broyden mixing:
rms(total) = 0.11668E+01 rms(broyden)= 0.11664E+01
rms(prec ) = 0.12989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
1.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.99213037
-Hartree energ DENC = -2742.23120862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63524046
PAW double counting = 3107.01196805 -3045.42530452
entropy T*S EENTRO = 0.02501263
eigenvalues EBANDS = -632.32472305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68173350 eV
energy without entropy = -91.70674612 energy(sigma->0) = -91.69007104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8040393E+00 (-0.1829252E+00)
number of electron 49.9999906 magnetization
augmentation part 2.0219091 magnetization
Broyden mixing:
rms(total) = 0.48408E+00 rms(broyden)= 0.48401E+00
rms(prec ) = 0.58899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
1.1402 1.3913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.99213037
-Hartree energ DENC = -2768.29991192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72433565
PAW double counting = 4731.74818995 -4670.27100266
entropy T*S EENTRO = 0.02321701
eigenvalues EBANDS = -607.42980376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87769416 eV
energy without entropy = -90.90091117 energy(sigma->0) = -90.88543317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3754576E+00 (-0.5537596E-01)
number of electron 49.9999905 magnetization
augmentation part 2.0448452 magnetization
Broyden mixing:
rms(total) = 0.16661E+00 rms(broyden)= 0.16659E+00
rms(prec ) = 0.22566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2020 1.1024 1.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.99213037
-Hartree energ DENC = -2783.18775162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96632536
PAW double counting = 5453.46323314 -5391.98794353
entropy T*S EENTRO = 0.02058458
eigenvalues EBANDS = -593.40396602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50223652 eV
energy without entropy = -90.52282110 energy(sigma->0) = -90.50909805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8177327E-01 (-0.1324798E-01)
number of electron 49.9999905 magnetization
augmentation part 2.0482552 magnetization
Broyden mixing:
rms(total) = 0.42308E-01 rms(broyden)= 0.42286E-01
rms(prec ) = 0.83244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5335
2.3886 1.1098 1.1098 1.5260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.99213037
-Hartree energ DENC = -2798.91196439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98646070
PAW double counting = 5758.60324645 -5697.18344360
entropy T*S EENTRO = 0.01940166
eigenvalues EBANDS = -578.56144563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42046325 eV
energy without entropy = -90.43986491 energy(sigma->0) = -90.42693047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4553092E-02 (-0.4752325E-02)
number of electron 49.9999905 magnetization
augmentation part 2.0371578 magnetization
Broyden mixing:
rms(total) = 0.32347E-01 rms(broyden)= 0.32333E-01
rms(prec ) = 0.53881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5477
2.2758 2.2758 0.9255 1.1307 1.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.99213037
-Hartree energ DENC = -2807.57443332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35755306
PAW double counting = 5795.78727437 -5734.38304562
entropy T*S EENTRO = 0.01864258
eigenvalues EBANDS = -570.24918280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41591016 eV
energy without entropy = -90.43455274 energy(sigma->0) = -90.42212435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4107157E-02 (-0.8184204E-03)
number of electron 49.9999905 magnetization
augmentation part 2.0408813 magnetization
Broyden mixing:
rms(total) = 0.11990E-01 rms(broyden)= 0.11987E-01
rms(prec ) = 0.30540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5486
2.6600 1.9508 1.0071 1.2349 1.2193 1.2193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.99213037
-Hartree energ DENC = -2808.17113532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28513969
PAW double counting = 5738.24826276 -5676.80860115
entropy T*S EENTRO = 0.01843123
eigenvalues EBANDS = -569.61939609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42001732 eV
energy without entropy = -90.43844854 energy(sigma->0) = -90.42616106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3270571E-02 (-0.6272479E-03)
number of electron 49.9999905 magnetization
augmentation part 2.0442810 magnetization
Broyden mixing:
rms(total) = 0.12843E-01 rms(broyden)= 0.12834E-01
rms(prec ) = 0.22863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5091
2.6047 2.6047 0.9537 1.1289 1.1289 1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.99213037
-Hartree energ DENC = -2810.69662333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36774978
PAW double counting = 5742.39694599 -5680.94808608
entropy T*S EENTRO = 0.01805837
eigenvalues EBANDS = -567.18861419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42328789 eV
energy without entropy = -90.44134626 energy(sigma->0) = -90.42930735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2510761E-02 (-0.1427253E-03)
number of electron 49.9999905 magnetization
augmentation part 2.0426250 magnetization
Broyden mixing:
rms(total) = 0.76805E-02 rms(broyden)= 0.76791E-02
rms(prec ) = 0.14656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6350
3.2591 2.5895 1.9089 0.9225 1.0874 1.0874 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.99213037
-Hartree energ DENC = -2811.64310751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36300765
PAW double counting = 5726.49899859 -5665.04802058
entropy T*S EENTRO = 0.01795039
eigenvalues EBANDS = -566.24190875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42579865 eV
energy without entropy = -90.44374904 energy(sigma->0) = -90.43178211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3216340E-02 (-0.1597033E-03)
number of electron 49.9999905 magnetization
augmentation part 2.0410237 magnetization
Broyden mixing:
rms(total) = 0.71091E-02 rms(broyden)= 0.71056E-02
rms(prec ) = 0.10332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6994
4.3026 2.4221 2.4221 1.1524 1.1524 1.0480 0.8747 0.9600 0.9600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.99213037
-Hartree energ DENC = -2813.10640328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39921755
PAW double counting = 5735.68585513 -5674.23524245
entropy T*S EENTRO = 0.01774161
eigenvalues EBANDS = -564.81746512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42901499 eV
energy without entropy = -90.44675660 energy(sigma->0) = -90.43492886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1553837E-02 (-0.3088048E-04)
number of electron 49.9999905 magnetization
augmentation part 2.0402548 magnetization
Broyden mixing:
rms(total) = 0.55298E-02 rms(broyden)= 0.55289E-02
rms(prec ) = 0.78259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7067
4.7406 2.5044 2.5044 1.0625 1.0625 1.1357 1.1357 1.0336 0.9441 0.9441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.99213037
-Hartree energ DENC = -2813.59139587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41284387
PAW double counting = 5738.70772879 -5677.25889424
entropy T*S EENTRO = 0.01764032
eigenvalues EBANDS = -564.34577325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43056883 eV
energy without entropy = -90.44820914 energy(sigma->0) = -90.43644893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1304730E-02 (-0.1094318E-03)
number of electron 49.9999905 magnetization
augmentation part 2.0424858 magnetization
Broyden mixing:
rms(total) = 0.38678E-02 rms(broyden)= 0.38615E-02
rms(prec ) = 0.54484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8191
5.7688 2.7342 2.6705 1.7126 1.0263 1.0263 1.1032 1.1032 0.9995 0.9995
0.8662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.99213037
-Hartree energ DENC = -2813.49690586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39802120
PAW double counting = 5732.57145259 -5671.11827798
entropy T*S EENTRO = 0.01766549
eigenvalues EBANDS = -564.43111056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43187356 eV
energy without entropy = -90.44953904 energy(sigma->0) = -90.43776205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.8739001E-03 (-0.1581214E-04)
number of electron 49.9999905 magnetization
augmentation part 2.0423470 magnetization
Broyden mixing:
rms(total) = 0.31585E-02 rms(broyden)= 0.31582E-02
rms(prec ) = 0.39548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8319
6.3247 2.9517 2.2703 2.2703 1.0032 1.0032 1.1096 1.1096 1.0479 1.0479
0.9740 0.8709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.99213037
-Hartree energ DENC = -2813.57000579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39670319
PAW double counting = 5733.44141926 -5671.98944528
entropy T*S EENTRO = 0.01767749
eigenvalues EBANDS = -564.35637789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43274746 eV
energy without entropy = -90.45042495 energy(sigma->0) = -90.43863995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2862896E-03 (-0.5028618E-05)
number of electron 49.9999905 magnetization
augmentation part 2.0423846 magnetization
Broyden mixing:
rms(total) = 0.21835E-02 rms(broyden)= 0.21833E-02
rms(prec ) = 0.27893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9430
6.9143 3.5765 2.5726 2.2245 1.7509 1.0533 1.0533 1.1295 1.1295 1.0365
1.0365 0.8907 0.8907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.99213037
-Hartree energ DENC = -2813.50577199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39147736
PAW double counting = 5733.26453423 -5671.81159000
entropy T*S EENTRO = 0.01764177
eigenvalues EBANDS = -564.41660668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43303375 eV
energy without entropy = -90.45067552 energy(sigma->0) = -90.43891434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2390569E-03 (-0.1138179E-04)
number of electron 49.9999905 magnetization
augmentation part 2.0415794 magnetization
Broyden mixing:
rms(total) = 0.86046E-03 rms(broyden)= 0.85804E-03
rms(prec ) = 0.10801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9023
7.1853 3.9405 2.6049 2.1800 1.6375 1.0376 1.0376 1.0984 1.0984 1.1133
1.1133 0.9620 0.8530 0.7705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.99213037
-Hartree energ DENC = -2813.57917695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39627040
PAW double counting = 5737.91187829 -5676.46011124
entropy T*S EENTRO = 0.01761047
eigenvalues EBANDS = -564.34702534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43327280 eV
energy without entropy = -90.45088327 energy(sigma->0) = -90.43914296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2275711E-04 (-0.1543101E-05)
number of electron 49.9999905 magnetization
augmentation part 2.0416179 magnetization
Broyden mixing:
rms(total) = 0.90103E-03 rms(broyden)= 0.90087E-03
rms(prec ) = 0.10952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8809
7.3307 3.9690 2.6275 1.9785 1.9785 1.0808 1.0808 1.1690 1.1690 1.1692
1.1692 0.9792 0.8574 0.8270 0.8270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.99213037
-Hartree energ DENC = -2813.56614689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39547720
PAW double counting = 5737.18670449 -5675.73481291
entropy T*S EENTRO = 0.01762503
eigenvalues EBANDS = -564.35942404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43329556 eV
energy without entropy = -90.45092059 energy(sigma->0) = -90.43917057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.4062741E-04 (-0.8879934E-06)
number of electron 49.9999905 magnetization
augmentation part 2.0416630 magnetization
Broyden mixing:
rms(total) = 0.78369E-03 rms(broyden)= 0.78358E-03
rms(prec ) = 0.98909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9042
7.5560 4.2382 2.5863 2.5863 2.0612 1.0767 1.0767 1.0961 1.0961 1.2474
1.1636 1.1636 0.9015 0.9015 0.9119 0.8046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.99213037
-Hartree energ DENC = -2813.56744682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39591082
PAW double counting = 5736.31810467 -5674.86644574
entropy T*S EENTRO = 0.01764292
eigenvalues EBANDS = -564.35838360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43333619 eV
energy without entropy = -90.45097911 energy(sigma->0) = -90.43921716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1941643E-04 (-0.4217907E-06)
number of electron 49.9999905 magnetization
augmentation part 2.0416534 magnetization
Broyden mixing:
rms(total) = 0.46256E-03 rms(broyden)= 0.46250E-03
rms(prec ) = 0.58747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9047
7.6767 4.5701 2.7749 2.7749 2.1015 1.5345 1.0714 1.0714 1.1337 1.1337
1.1085 1.1085 0.9315 0.9315 0.8921 0.8419 0.7236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.99213037
-Hartree energ DENC = -2813.55520003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39532552
PAW double counting = 5735.66218261 -5674.21040731
entropy T*S EENTRO = 0.01763676
eigenvalues EBANDS = -564.37017472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43335561 eV
energy without entropy = -90.45099236 energy(sigma->0) = -90.43923452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5119643E-05 (-0.9905733E-06)
number of electron 49.9999905 magnetization
augmentation part 2.0416534 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.99213037
-Hartree energ DENC = -2813.54440280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39469164
PAW double counting = 5735.35168490 -5673.89966472
entropy T*S EENTRO = 0.01762727
eigenvalues EBANDS = -564.38057857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43336072 eV
energy without entropy = -90.45098800 energy(sigma->0) = -90.43923648
--------------------------------------------------------------------------------------------------------
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 -79.6988 2 -79.7525 3 -79.6802 4 -79.6034 5 -93.1269
6 -93.1210 7 -92.9666 8 -92.8981 9 -39.6673 10 -39.6532
11 -39.6662 12 -39.6426 13 -39.6306 14 -39.5521 15 -39.7708
16 -39.8640 17 -39.9590 18 -43.8946
E-fermi : -5.8144 XC(G=0): -2.6561 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2113 2.00000
2 -24.0219 2.00000
3 -23.6989 2.00000
4 -23.3631 2.00000
5 -14.1197 2.00000
6 -13.4346 2.00000
7 -12.6447 2.00000
8 -11.6181 2.00000
9 -10.6145 2.00000
10 -9.7365 2.00000
11 -9.4695 2.00000
12 -9.2590 2.00000
13 -9.0462 2.00000
14 -8.6164 2.00000
15 -8.4735 2.00000
16 -8.2273 2.00000
17 -7.9431 2.00000
18 -7.7798 2.00000
19 -7.1363 2.00000
20 -6.9205 2.00000
21 -6.7633 2.00000
22 -6.5747 2.00000
23 -6.3263 2.00177
24 -6.2052 2.01850
25 -5.9741 1.97923
26 -0.0208 0.00000
27 0.0478 0.00000
28 0.5308 0.00000
29 0.6481 0.00000
30 0.7174 0.00000
31 1.0812 0.00000
32 1.3732 0.00000
33 1.4938 0.00000
34 1.6313 0.00000
35 1.6528 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2118 2.00000
2 -24.0224 2.00000
3 -23.6994 2.00000
4 -23.3636 2.00000
5 -14.1200 2.00000
6 -13.4349 2.00000
7 -12.6453 2.00000
8 -11.6185 2.00000
9 -10.6141 2.00000
10 -9.7362 2.00000
11 -9.4719 2.00000
12 -9.2595 2.00000
13 -9.0461 2.00000
14 -8.6169 2.00000
15 -8.4735 2.00000
16 -8.2271 2.00000
17 -7.9442 2.00000
18 -7.7805 2.00000
19 -7.1386 2.00000
20 -6.9223 2.00000
21 -6.7638 2.00000
22 -6.5757 2.00000
23 -6.3283 2.00169
24 -6.2000 2.02002
25 -5.9793 1.99200
26 0.0096 0.00000
27 0.1501 0.00000
28 0.5762 0.00000
29 0.6637 0.00000
30 0.7632 0.00000
31 0.9183 0.00000
32 1.2353 0.00000
33 1.4323 0.00000
34 1.6222 0.00000
35 1.6918 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2118 2.00000
2 -24.0224 2.00000
3 -23.6994 2.00000
4 -23.3635 2.00000
5 -14.1196 2.00000
6 -13.4347 2.00000
7 -12.6463 2.00000
8 -11.6187 2.00000
9 -10.6124 2.00000
10 -9.7372 2.00000
11 -9.4702 2.00000
12 -9.2599 2.00000
13 -9.0460 2.00000
14 -8.6153 2.00000
15 -8.4770 2.00000
16 -8.2294 2.00000
17 -7.9471 2.00000
18 -7.7799 2.00000
19 -7.1353 2.00000
20 -6.9228 2.00000
21 -6.7674 2.00000
22 -6.5738 2.00000
23 -6.3225 2.00193
24 -6.2054 2.01843
25 -5.9696 1.96736
26 -0.0017 0.00000
27 0.0655 0.00000
28 0.4960 0.00000
29 0.6574 0.00000
30 0.9548 0.00000
31 0.9684 0.00000
32 1.0801 0.00000
33 1.4207 0.00000
34 1.5653 0.00000
35 1.7006 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2119 2.00000
2 -24.0224 2.00000
3 -23.6994 2.00000
4 -23.3635 2.00000
5 -14.1201 2.00000
6 -13.4346 2.00000
7 -12.6453 2.00000
8 -11.6189 2.00000
9 -10.6143 2.00000
10 -9.7370 2.00000
11 -9.4707 2.00000
12 -9.2608 2.00000
13 -9.0447 2.00000
14 -8.6153 2.00000
15 -8.4741 2.00000
16 -8.2289 2.00000
17 -7.9444 2.00000
18 -7.7804 2.00000
19 -7.1376 2.00000
20 -6.9194 2.00000
21 -6.7642 2.00000
22 -6.5745 2.00000
23 -6.3281 2.00170
24 -6.2074 2.01789
25 -5.9748 1.98109
26 0.0051 0.00000
27 0.1664 0.00000
28 0.4648 0.00000
29 0.6751 0.00000
30 0.7793 0.00000
31 0.9926 0.00000
32 1.1799 0.00000
33 1.4096 0.00000
34 1.5798 0.00000
35 1.6609 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2118 2.00000
2 -24.0224 2.00000
3 -23.6994 2.00000
4 -23.3635 2.00000
5 -14.1196 2.00000
6 -13.4347 2.00000
7 -12.6464 2.00000
8 -11.6185 2.00000
9 -10.6118 2.00000
10 -9.7365 2.00000
11 -9.4722 2.00000
12 -9.2599 2.00000
13 -9.0453 2.00000
14 -8.6152 2.00000
15 -8.4768 2.00000
16 -8.2287 2.00000
17 -7.9475 2.00000
18 -7.7799 2.00000
19 -7.1372 2.00000
20 -6.9235 2.00000
21 -6.7670 2.00000
22 -6.5741 2.00000
23 -6.3238 2.00187
24 -6.1996 2.02015
25 -5.9740 1.97896
26 0.0256 0.00000
27 0.1313 0.00000
28 0.5835 0.00000
29 0.7144 0.00000
30 0.8418 0.00000
31 1.0274 0.00000
32 1.1954 0.00000
33 1.2602 0.00000
34 1.4727 0.00000
35 1.5470 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2118 2.00000
2 -24.0223 2.00000
3 -23.6993 2.00000
4 -23.3636 2.00000
5 -14.1197 2.00000
6 -13.4344 2.00000
7 -12.6465 2.00000
8 -11.6188 2.00000
9 -10.6120 2.00000
10 -9.7373 2.00000
11 -9.4709 2.00000
12 -9.2613 2.00000
13 -9.0441 2.00000
14 -8.6137 2.00000
15 -8.4773 2.00000
16 -8.2304 2.00000
17 -7.9477 2.00000
18 -7.7799 2.00000
19 -7.1359 2.00000
20 -6.9206 2.00000
21 -6.7675 2.00000
22 -6.5729 2.00000
23 -6.3237 2.00188
24 -6.2068 2.01804
25 -5.9693 1.96640
26 0.0361 0.00000
27 0.1372 0.00000
28 0.5127 0.00000
29 0.6850 0.00000
30 0.8264 0.00000
31 1.0145 0.00000
32 1.1079 0.00000
33 1.2989 0.00000
34 1.4583 0.00000
35 1.7419 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2116 2.00000
2 -24.0224 2.00000
3 -23.6993 2.00000
4 -23.3636 2.00000
5 -14.1200 2.00000
6 -13.4346 2.00000
7 -12.6454 2.00000
8 -11.6185 2.00000
9 -10.6137 2.00000
10 -9.7363 2.00000
11 -9.4725 2.00000
12 -9.2609 2.00000
13 -9.0441 2.00000
14 -8.6151 2.00000
15 -8.4738 2.00000
16 -8.2281 2.00000
17 -7.9448 2.00000
18 -7.7805 2.00000
19 -7.1394 2.00000
20 -6.9203 2.00000
21 -6.7638 2.00000
22 -6.5748 2.00000
23 -6.3294 2.00164
24 -6.2014 2.01962
25 -5.9789 1.99124
26 0.0221 0.00000
27 0.2465 0.00000
28 0.6086 0.00000
29 0.6668 0.00000
30 0.8054 0.00000
31 0.9827 0.00000
32 1.1884 0.00000
33 1.2626 0.00000
34 1.3939 0.00000
35 1.5661 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2114 2.00000
2 -24.0220 2.00000
3 -23.6989 2.00000
4 -23.3631 2.00000
5 -14.1195 2.00000
6 -13.4342 2.00000
7 -12.6463 2.00000
8 -11.6182 2.00000
9 -10.6111 2.00000
10 -9.7363 2.00000
11 -9.4725 2.00000
12 -9.2610 2.00000
13 -9.0430 2.00000
14 -8.6131 2.00000
15 -8.4766 2.00000
16 -8.2292 2.00000
17 -7.9477 2.00000
18 -7.7795 2.00000
19 -7.1372 2.00000
20 -6.9208 2.00000
21 -6.7667 2.00000
22 -6.5729 2.00000
23 -6.3243 2.00185
24 -6.2004 2.01992
25 -5.9731 1.97680
26 0.0597 0.00000
27 0.1969 0.00000
28 0.5771 0.00000
29 0.6606 0.00000
30 0.9405 0.00000
31 1.0890 0.00000
32 1.1444 0.00000
33 1.2843 0.00000
34 1.4255 0.00000
35 1.5399 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
13.682 -16.764 -0.041 -0.019 0.003 0.051 0.024 -0.003
-16.764 20.571 0.052 0.024 -0.003 -0.065 -0.031 0.004
-0.041 0.052 -10.248 0.014 -0.038 12.660 -0.019 0.051
-0.019 0.024 0.014 -10.256 0.064 -0.019 12.669 -0.085
0.003 -0.003 -0.038 0.064 -10.347 0.051 -0.085 12.791
0.051 -0.065 12.660 -0.019 0.051 -15.557 0.026 -0.068
0.024 -0.031 -0.019 12.669 -0.085 0.026 -15.570 0.115
-0.003 0.004 0.051 -0.085 12.791 -0.068 0.115 -15.734
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.141 0.065 -0.008 0.057 0.026 -0.003
0.575 0.140 0.132 0.062 -0.008 0.026 0.012 -0.001
0.141 0.132 2.266 -0.027 0.076 0.277 -0.019 0.052
0.065 0.062 -0.027 2.294 -0.128 -0.019 0.290 -0.088
-0.008 -0.008 0.076 -0.128 2.464 0.052 -0.088 0.412
0.057 0.026 0.277 -0.019 0.052 0.038 -0.006 0.015
0.026 0.012 -0.019 0.290 -0.088 -0.006 0.042 -0.025
-0.003 -0.001 0.052 -0.088 0.412 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 1.43254 902.92569 -59.36814 -54.27593 -54.35986 -601.04216
Hartree 727.11084 1346.35956 740.09295 -53.98435 -26.65298 -425.44882
E(xc) -204.11756 -203.58805 -204.43232 0.04235 -0.05477 -0.37400
Local -1302.14982 -2806.81544 -1275.44916 114.27320 76.89246 1010.15836
n-local 17.07436 16.58750 15.99962 0.61819 -0.64444 -0.30316
augment 6.84505 6.70765 8.18043 -0.49297 0.30777 0.69472
Kinetic 743.17657 727.50755 764.52583 -6.28635 4.50706 16.25306
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0949670 -2.7824845 -2.9177335 -0.1058681 -0.0047590 -0.0619990
in kB -4.9586859 -4.4580336 -4.6747265 -0.1696195 -0.0076248 -0.0993334
external PRESSURE = -4.6971487 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
-----------------------------------------------------------------------------------------------
-.291E+02 0.173E+03 0.565E+02 0.301E+02 -.189E+03 -.644E+02 -.107E+01 0.166E+02 0.784E+01 -.102E-03 0.184E-03 0.492E-03
-.550E+02 -.374E+02 0.140E+03 0.504E+02 0.323E+02 -.157E+03 0.458E+01 0.505E+01 0.166E+02 0.665E-03 0.451E-03 0.867E-03
0.133E+02 0.517E+02 -.127E+03 -.309E+00 -.529E+02 0.136E+03 -.130E+02 0.122E+01 -.898E+01 0.558E-04 -.215E-03 0.225E-03
0.106E+03 -.164E+03 0.191E+02 -.141E+03 0.174E+03 -.316E+02 0.346E+02 -.980E+01 0.125E+02 -.898E-03 0.712E-03 0.236E-03
0.110E+03 0.134E+03 -.152E+00 -.113E+03 -.136E+03 -.836E-01 0.293E+01 0.223E+01 0.177E+00 -.396E-03 -.152E-03 0.497E-03
-.157E+03 0.653E+02 0.161E+02 0.161E+03 -.662E+02 -.155E+02 -.368E+01 0.918E+00 -.586E+00 0.806E-03 -.125E-02 0.824E-03
0.820E+02 -.270E+02 -.144E+03 -.835E+02 0.283E+02 0.146E+03 0.145E+01 -.123E+01 -.278E+01 -.136E-03 0.790E-03 -.325E-03
-.206E+02 -.145E+03 0.400E+02 0.199E+02 0.148E+03 -.401E+02 0.606E+00 -.298E+01 0.415E-01 -.150E-03 0.190E-02 0.983E-04
0.969E+01 0.436E+02 -.240E+02 -.974E+01 -.463E+02 0.257E+02 0.516E-01 0.271E+01 -.169E+01 -.628E-04 -.931E-04 0.804E-04
0.440E+02 0.130E+02 0.280E+02 -.465E+02 -.128E+02 -.299E+02 0.246E+01 -.189E+00 0.198E+01 -.657E-04 -.284E-04 0.723E-04
-.327E+02 0.292E+02 0.316E+02 0.343E+02 -.311E+02 -.338E+02 -.153E+01 0.179E+01 0.221E+01 0.809E-04 -.108E-03 -.441E-04
-.417E+02 -.133E+00 -.310E+02 0.436E+02 0.754E+00 0.335E+02 -.182E+01 -.635E+00 -.248E+01 0.718E-04 -.811E-05 0.115E-03
0.480E+02 0.248E+01 -.193E+02 -.512E+02 -.291E+01 0.197E+02 0.314E+01 0.450E+00 -.425E+00 -.441E-04 0.538E-04 0.190E-04
-.115E+02 -.115E+02 -.463E+02 0.130E+02 0.121E+02 0.490E+02 -.154E+01 -.546E+00 -.270E+01 -.321E-05 0.721E-04 0.443E-04
0.298E+02 -.232E+02 0.229E+02 -.327E+02 0.239E+02 -.238E+02 0.295E+01 -.684E+00 0.819E+00 -.864E-05 0.940E-04 -.683E-05
-.265E+02 -.270E+02 0.260E+02 0.286E+02 0.285E+02 -.279E+02 -.207E+01 -.143E+01 0.189E+01 -.338E-05 0.928E-04 -.411E-04
-.188E+02 -.286E+02 -.248E+02 0.193E+02 0.296E+02 0.276E+02 -.532E+00 -.976E+00 -.277E+01 -.115E-04 0.878E-04 0.540E-04
-.702E+02 -.566E+02 0.117E+02 0.776E+02 0.600E+02 -.135E+02 -.733E+01 -.341E+01 0.175E+01 -.665E-03 -.169E-03 0.179E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.913E+01 -.234E+02 -.568E-13 0.355E-13 0.302E-13 0.202E+02 0.913E+01 0.234E+02 -.866E-03 0.241E-02 0.339E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65562 2.50991 4.76425 -0.048101 0.017406 0.023396
5.55495 4.76368 3.55533 0.026690 -0.039086 0.003138
3.26043 3.78000 6.68851 0.021669 -0.007819 0.001164
2.67328 6.43312 6.27934 -0.042898 -0.076333 0.008579
3.27361 2.50902 5.65417 0.029419 -0.011516 -0.058714
5.97560 3.35085 4.27553 0.060233 -0.000907 0.008145
2.57227 5.14197 7.30677 0.035131 0.031368 0.016155
5.37174 6.39311 3.65328 -0.148495 0.038479 -0.036656
3.24935 1.24718 6.43923 0.000728 -0.000350 0.012731
2.11268 2.59946 4.72568 -0.011720 -0.004382 -0.010291
6.67824 2.52613 3.26379 0.004828 -0.040448 -0.005071
6.83656 3.65648 5.45351 -0.001943 -0.014822 0.019534
1.11639 4.92732 7.50296 -0.013187 0.018646 -0.001662
3.30072 5.40473 8.57842 -0.022270 0.021618 0.012422
3.97216 6.72993 3.26176 0.055808 0.048639 -0.022021
6.35043 7.06805 2.75807 0.012850 0.011264 -0.016106
5.59910 6.87241 5.05741 -0.003124 -0.021453 0.026670
3.54772 6.81183 6.09255 0.044382 0.029697 0.018587
-----------------------------------------------------------------------------------
total drift: 0.005391 0.003364 0.012158
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4333607250 eV
energy without entropy= -90.4509879960 energy(sigma->0) = -90.43923648
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.976 0.005 4.216
2 1.234 2.977 0.005 4.216
3 1.235 2.978 0.004 4.217
4 1.245 2.944 0.010 4.200
5 0.671 0.957 0.308 1.936
6 0.671 0.959 0.310 1.939
7 0.674 0.961 0.300 1.935
8 0.687 0.979 0.206 1.872
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.248
User time (sec): 160.388
System time (sec): 0.860
Elapsed time (sec): 161.387
Maximum memory used (kb): 896440.
Average memory used (kb): N/A
Minor page faults: 167314
Major page faults: 0
Voluntary context switches: 4310