./iterations/neb0_image02_iter47_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:39:56
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 0.468 0.237 0.475- 5 1.64 6 1.64
2 0.544 0.475 0.374- 6 1.64 8 1.65
3 0.335 0.377 0.660- 5 1.64 7 1.65
4 0.281 0.635 0.602- 18 0.97 7 1.64
5 0.329 0.245 0.563- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.595 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.268 0.517 0.715- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.530 0.639 0.380- 16 1.49 17 1.49 15 1.50 2 1.65
9 0.323 0.123 0.647- 5 1.48
10 0.214 0.253 0.470- 5 1.49
11 0.667 0.258 0.324- 6 1.48
12 0.684 0.353 0.551- 6 1.49
13 0.122 0.499 0.737- 7 1.49
14 0.341 0.551 0.841- 7 1.49
15 0.386 0.677 0.358- 8 1.50
16 0.613 0.700 0.273- 8 1.49
17 0.573 0.690 0.514- 8 1.49
18 0.337 0.713 0.615- 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)
0.467562690 0.236715080 0.475318680
0.543948550 0.474773970 0.374241240
0.334519660 0.376778090 0.659852070
0.281479890 0.635475580 0.601846220
0.329266840 0.245022470 0.562804030
0.595376460 0.330711410 0.432258330
0.267957170 0.517235970 0.715327520
0.529861230 0.638878740 0.380030560
0.322743660 0.123206500 0.647168240
0.213759340 0.252785200 0.469512560
0.667281600 0.258466120 0.324373440
0.683998530 0.352700690 0.550528470
0.122051300 0.498916400 0.737285470
0.340874810 0.551418230 0.840592810
0.386392390 0.676858810 0.358386690
0.612990460 0.699815980 0.272639510
0.572651550 0.689679110 0.513845090
0.337370040 0.713079610 0.615047060
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)
0.46756269 0.23671508 0.47531868
0.54394855 0.47477397 0.37424124
0.33451966 0.37677809 0.65985207
0.28147989 0.63547558 0.60184622
0.32926684 0.24502247 0.56280403
0.59537646 0.33071141 0.43225833
0.26795717 0.51723597 0.71532752
0.52986123 0.63887874 0.38003056
0.32274366 0.12320650 0.64716824
0.21375934 0.25278520 0.46951256
0.66728160 0.25846612 0.32437344
0.68399853 0.35270069 0.55052847
0.12205130 0.49891640 0.73728547
0.34087481 0.55141823 0.84059281
0.38639239 0.67685881 0.35838669
0.61299046 0.69981598 0.27263951
0.57265155 0.68967911 0.51384509
0.33737004 0.71307961 0.61504706
position of ions in cartesian coordinates (Angst):
4.67562690 2.36715080 4.75318680
5.43948550 4.74773970 3.74241240
3.34519660 3.76778090 6.59852070
2.81479890 6.35475580 6.01846220
3.29266840 2.45022470 5.62804030
5.95376460 3.30711410 4.32258330
2.67957170 5.17235970 7.15327520
5.29861230 6.38878740 3.80030560
3.22743660 1.23206500 6.47168240
2.13759340 2.52785200 4.69512560
6.67281600 2.58466120 3.24373440
6.83998530 3.52700690 5.50528470
1.22051300 4.98916400 7.37285470
3.40874810 5.51418230 8.40592810
3.86392390 6.76858810 3.58386690
6.12990460 6.99815980 2.72639510
5.72651550 6.89679110 5.13845090
3.37370040 7.13079610 6.15047060
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 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) : 0.3684957E+03 (-0.1429855E+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 = 916.60729196
-Hartree energ DENC = -2710.16246728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94898688
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00579031
eigenvalues EBANDS = -270.61717928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.49565995 eV
energy without entropy = 368.50145026 energy(sigma->0) = 368.49759005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3637997E+03 (-0.3490152E+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 = 916.60729196
-Hartree energ DENC = -2710.16246728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94898688
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00421909
eigenvalues EBANDS = -634.42688260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.69596603 eV
energy without entropy = 4.69174694 energy(sigma->0) = 4.69455967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1003566E+03 (-0.1000217E+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 = 916.60729196
-Hartree energ DENC = -2710.16246728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94898688
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01902837
eigenvalues EBANDS = -734.79825881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66060090 eV
energy without entropy = -95.67962926 energy(sigma->0) = -95.66694369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4527912E+01 (-0.4517895E+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 = 916.60729196
-Hartree energ DENC = -2710.16246728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94898688
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02860925
eigenvalues EBANDS = -739.33575177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18851298 eV
energy without entropy = -100.21712223 energy(sigma->0) = -100.19804940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8736814E-01 (-0.8732708E-01)
number of electron 49.9999875 magnetization
augmentation part 2.6758382 magnetization
Broyden mixing:
rms(total) = 0.22276E+01 rms(broyden)= 0.22265E+01
rms(prec ) = 0.27379E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.60729196
-Hartree energ DENC = -2710.16246728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94898688
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02805267
eigenvalues EBANDS = -739.42256333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27588112 eV
energy without entropy = -100.30393379 energy(sigma->0) = -100.28523201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8629657E+01 (-0.3091378E+01)
number of electron 49.9999895 magnetization
augmentation part 2.1153965 magnetization
Broyden mixing:
rms(total) = 0.11732E+01 rms(broyden)= 0.11729E+01
rms(prec ) = 0.13075E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
1.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.60729196
-Hartree energ DENC = -2813.36805082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.69355195
PAW double counting = 3111.62259563 -3050.04443248
entropy T*S EENTRO = 0.02051703
eigenvalues EBANDS = -632.81284826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64622378 eV
energy without entropy = -91.66674082 energy(sigma->0) = -91.65306280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8292455E+00 (-0.1838317E+00)
number of electron 49.9999897 magnetization
augmentation part 2.0266551 magnetization
Broyden mixing:
rms(total) = 0.48319E+00 rms(broyden)= 0.48313E+00
rms(prec ) = 0.59105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
1.1401 1.3787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.60729196
-Hartree energ DENC = -2839.97094305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.79634110
PAW double counting = 4754.61623904 -4693.15955408
entropy T*S EENTRO = 0.01961021
eigenvalues EBANDS = -607.36111465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81697829 eV
energy without entropy = -90.83658849 energy(sigma->0) = -90.82351502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3879572E+00 (-0.5555175E-01)
number of electron 49.9999896 magnetization
augmentation part 2.0496692 magnetization
Broyden mixing:
rms(total) = 0.16991E+00 rms(broyden)= 0.16989E+00
rms(prec ) = 0.23274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.2068 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.60729196
-Hartree energ DENC = -2855.10393420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02709536
PAW double counting = 5463.26038174 -5401.80758978
entropy T*S EENTRO = 0.01834890
eigenvalues EBANDS = -593.06576623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42902105 eV
energy without entropy = -90.44736995 energy(sigma->0) = -90.43513735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9183871E-01 (-0.1424990E-01)
number of electron 49.9999896 magnetization
augmentation part 2.0531479 magnetization
Broyden mixing:
rms(total) = 0.43579E-01 rms(broyden)= 0.43556E-01
rms(prec ) = 0.87862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
2.3546 1.1075 1.1075 1.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.60729196
-Hartree energ DENC = -2871.52214076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07219991
PAW double counting = 5777.85721978 -5716.46110670
entropy T*S EENTRO = 0.01806180
eigenvalues EBANDS = -577.54385952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33718234 eV
energy without entropy = -90.35524414 energy(sigma->0) = -90.34320294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6642432E-02 (-0.4519161E-02)
number of electron 49.9999896 magnetization
augmentation part 2.0425155 magnetization
Broyden mixing:
rms(total) = 0.31615E-01 rms(broyden)= 0.31602E-01
rms(prec ) = 0.55360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5413
2.2828 2.2828 0.9082 1.1162 1.1162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.60729196
-Hartree energ DENC = -2880.26540568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43109519
PAW double counting = 5809.18223867 -5747.79928444
entropy T*S EENTRO = 0.01772129
eigenvalues EBANDS = -569.13934809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33053991 eV
energy without entropy = -90.34826120 energy(sigma->0) = -90.33644700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3638638E-02 (-0.7090627E-03)
number of electron 49.9999896 magnetization
augmentation part 2.0445275 magnetization
Broyden mixing:
rms(total) = 0.14861E-01 rms(broyden)= 0.14859E-01
rms(prec ) = 0.33811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5487
2.6897 1.9906 1.0735 1.1038 1.2172 1.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.60729196
-Hartree energ DENC = -2881.75871910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40147731
PAW double counting = 5759.15532887 -5697.73998264
entropy T*S EENTRO = 0.01759131
eigenvalues EBANDS = -567.65231744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33417855 eV
energy without entropy = -90.35176986 energy(sigma->0) = -90.34004232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3309651E-02 (-0.6517527E-03)
number of electron 49.9999896 magnetization
augmentation part 2.0483574 magnetization
Broyden mixing:
rms(total) = 0.12358E-01 rms(broyden)= 0.12349E-01
rms(prec ) = 0.23078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
2.7451 2.5437 0.9499 1.1389 1.1389 1.1068 1.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.60729196
-Hartree energ DENC = -2884.25315044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47176803
PAW double counting = 5756.52031823 -5695.09205253
entropy T*S EENTRO = 0.01757720
eigenvalues EBANDS = -565.24439183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33748820 eV
energy without entropy = -90.35506539 energy(sigma->0) = -90.34334726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2890779E-02 (-0.1104226E-03)
number of electron 49.9999896 magnetization
augmentation part 2.0478853 magnetization
Broyden mixing:
rms(total) = 0.76576E-02 rms(broyden)= 0.76569E-02
rms(prec ) = 0.14986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6875
3.5729 2.4844 2.1150 0.9316 1.0907 1.0907 1.1074 1.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.60729196
-Hartree energ DENC = -2885.09560826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45304239
PAW double counting = 5736.71816019 -5675.28498913
entropy T*S EENTRO = 0.01747188
eigenvalues EBANDS = -564.39089919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34037898 eV
energy without entropy = -90.35785085 energy(sigma->0) = -90.34620293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3180478E-02 (-0.1568424E-03)
number of electron 49.9999896 magnetization
augmentation part 2.0462970 magnetization
Broyden mixing:
rms(total) = 0.57637E-02 rms(broyden)= 0.57602E-02
rms(prec ) = 0.92951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7274
4.4055 2.5105 2.3723 1.1443 1.1443 1.0407 0.8893 1.0200 1.0200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.60729196
-Hartree energ DENC = -2886.63441697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49131035
PAW double counting = 5749.46472747 -5688.03237919
entropy T*S EENTRO = 0.01734613
eigenvalues EBANDS = -562.89259040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34355945 eV
energy without entropy = -90.36090558 energy(sigma->0) = -90.34934150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.2455546E-02 (-0.4618554E-04)
number of electron 49.9999896 magnetization
augmentation part 2.0455213 magnetization
Broyden mixing:
rms(total) = 0.38375E-02 rms(broyden)= 0.38360E-02
rms(prec ) = 0.58360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7615
5.1601 2.6786 2.2773 1.0722 1.0722 1.3735 1.0936 1.0936 0.8968 0.8968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.60729196
-Hartree energ DENC = -2887.07623024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49977526
PAW double counting = 5752.36453256 -5690.93489204
entropy T*S EENTRO = 0.01733952
eigenvalues EBANDS = -562.45898321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34601500 eV
energy without entropy = -90.36335451 energy(sigma->0) = -90.35179484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1194681E-02 (-0.5106373E-04)
number of electron 49.9999896 magnetization
augmentation part 2.0469463 magnetization
Broyden mixing:
rms(total) = 0.34097E-02 rms(broyden)= 0.34069E-02
rms(prec ) = 0.48142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8383
5.7316 2.8952 2.6086 1.7063 1.0094 1.0094 1.1461 1.1461 1.0993 0.9911
0.8781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.60729196
-Hartree energ DENC = -2887.01885483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48793758
PAW double counting = 5747.65204461 -5686.21919202
entropy T*S EENTRO = 0.01734704
eigenvalues EBANDS = -562.50893521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34720968 eV
energy without entropy = -90.36455673 energy(sigma->0) = -90.35299203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.9337300E-03 (-0.1838595E-04)
number of electron 49.9999896 magnetization
augmentation part 2.0469972 magnetization
Broyden mixing:
rms(total) = 0.17463E-02 rms(broyden)= 0.17455E-02
rms(prec ) = 0.23570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7966
6.2099 2.9325 2.4971 1.9264 0.9864 0.9864 1.1276 1.1276 1.0262 1.0262
0.9150 0.7978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.60729196
-Hartree energ DENC = -2887.10972806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48826179
PAW double counting = 5749.71045189 -5688.27790046
entropy T*S EENTRO = 0.01733064
eigenvalues EBANDS = -562.41900236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34814341 eV
energy without entropy = -90.36547405 energy(sigma->0) = -90.35392029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1454421E-03 (-0.3415006E-05)
number of electron 49.9999896 magnetization
augmentation part 2.0469466 magnetization
Broyden mixing:
rms(total) = 0.11371E-02 rms(broyden)= 0.11368E-02
rms(prec ) = 0.16094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8861
6.6063 3.3272 2.4517 2.4517 1.4962 0.9737 0.9737 1.1461 1.1461 1.0841
1.0841 0.8891 0.8891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.60729196
-Hartree energ DENC = -2887.07570937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48613263
PAW double counting = 5749.27277601 -5687.83998282
entropy T*S EENTRO = 0.01732605
eigenvalues EBANDS = -562.45127449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34828885 eV
energy without entropy = -90.36561490 energy(sigma->0) = -90.35406420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 569
total energy-change (2. order) :-0.2960382E-03 (-0.4905970E-05)
number of electron 49.9999896 magnetization
augmentation part 2.0466961 magnetization
Broyden mixing:
rms(total) = 0.46123E-03 rms(broyden)= 0.46047E-03
rms(prec ) = 0.67012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9165
7.3480 3.9628 2.6427 2.2672 1.6065 0.9657 0.9657 1.1021 1.1021 1.0767
1.0767 0.9625 0.8765 0.8765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.60729196
-Hartree energ DENC = -2887.06824477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48562601
PAW double counting = 5750.56744499 -5689.13480287
entropy T*S EENTRO = 0.01731375
eigenvalues EBANDS = -562.45836516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34858489 eV
energy without entropy = -90.36589864 energy(sigma->0) = -90.35435614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4501627E-04 (-0.4195566E-06)
number of electron 49.9999896 magnetization
augmentation part 2.0466430 magnetization
Broyden mixing:
rms(total) = 0.42591E-03 rms(broyden)= 0.42583E-03
rms(prec ) = 0.57317E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9249
7.4879 4.0678 2.6244 2.3019 1.8514 0.9992 0.9992 1.1996 1.1996 1.1810
1.1810 0.9927 0.9927 0.8851 0.9094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.60729196
-Hartree energ DENC = -2887.06569280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48575821
PAW double counting = 5750.69681467 -5689.26430287
entropy T*S EENTRO = 0.01731672
eigenvalues EBANDS = -562.46096699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34862991 eV
energy without entropy = -90.36594663 energy(sigma->0) = -90.35440215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5241238E-04 (-0.6928425E-06)
number of electron 49.9999896 magnetization
augmentation part 2.0466257 magnetization
Broyden mixing:
rms(total) = 0.20400E-03 rms(broyden)= 0.20380E-03
rms(prec ) = 0.26850E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9826
7.7361 4.6606 2.7231 2.7231 1.8065 1.8065 0.9856 0.9856 1.1587 1.1587
1.1509 1.1509 0.9115 0.9115 0.9259 0.9259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.60729196
-Hartree energ DENC = -2887.05580735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48549642
PAW double counting = 5750.10573810 -5688.67322007
entropy T*S EENTRO = 0.01732265
eigenvalues EBANDS = -562.47065522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34868232 eV
energy without entropy = -90.36600497 energy(sigma->0) = -90.35445654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1945412E-04 (-0.4379171E-06)
number of electron 49.9999896 magnetization
augmentation part 2.0466982 magnetization
Broyden mixing:
rms(total) = 0.24861E-03 rms(broyden)= 0.24850E-03
rms(prec ) = 0.31403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9361
7.7814 4.7750 2.7752 2.7752 2.0825 1.6726 1.0127 1.0127 1.1119 1.1119
1.0741 1.0741 0.9803 0.9803 0.8942 0.8942 0.9055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.60729196
-Hartree energ DENC = -2887.04221270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48482891
PAW double counting = 5749.75346701 -5688.32084679
entropy T*S EENTRO = 0.01731999
eigenvalues EBANDS = -562.48370134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34870177 eV
energy without entropy = -90.36602176 energy(sigma->0) = -90.35447510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2081747E-05 (-0.6377882E-07)
number of electron 49.9999896 magnetization
augmentation part 2.0466982 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.60729196
-Hartree energ DENC = -2887.04723616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48512609
PAW double counting = 5749.84876783 -5688.41622418
entropy T*S EENTRO = 0.01731849
eigenvalues EBANDS = -562.47889908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34870386 eV
energy without entropy = -90.36602235 energy(sigma->0) = -90.35447669
--------------------------------------------------------------------------------------------------------
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 -79.6242 2 -79.6348 3 -79.6736 4 -79.7010 5 -93.0800
6 -93.0425 7 -93.0332 8 -92.7100 9 -39.6786 10 -39.6541
11 -39.5746 12 -39.5588 13 -39.5841 14 -39.6855 15 -39.4859
16 -39.6608 17 -39.7614 18 -44.1139
E-fermi : -5.7361 XC(G=0): -2.6437 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2689 2.00000
2 -24.0243 2.00000
3 -23.6450 2.00000
4 -23.3135 2.00000
5 -14.0502 2.00000
6 -13.4546 2.00000
7 -12.6230 2.00000
8 -11.5628 2.00000
9 -10.4894 2.00000
10 -9.8684 2.00000
11 -9.4412 2.00000
12 -9.3345 2.00000
13 -8.9299 2.00000
14 -8.5618 2.00000
15 -8.5066 2.00000
16 -8.1752 2.00000
17 -7.8298 2.00000
18 -7.5621 2.00000
19 -7.1256 2.00000
20 -6.8931 2.00000
21 -6.8512 2.00000
22 -6.4311 2.00001
23 -6.2595 2.00135
24 -6.1298 2.01766
25 -5.8968 1.98202
26 -0.0142 0.00000
27 0.0834 0.00000
28 0.5940 0.00000
29 0.6522 0.00000
30 0.7167 0.00000
31 1.1786 0.00000
32 1.3699 0.00000
33 1.5355 0.00000
34 1.5964 0.00000
35 1.7952 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2695 2.00000
2 -24.0248 2.00000
3 -23.6454 2.00000
4 -23.3140 2.00000
5 -14.0505 2.00000
6 -13.4548 2.00000
7 -12.6235 2.00000
8 -11.5634 2.00000
9 -10.4888 2.00000
10 -9.8687 2.00000
11 -9.4426 2.00000
12 -9.3357 2.00000
13 -8.9298 2.00000
14 -8.5623 2.00000
15 -8.5060 2.00000
16 -8.1754 2.00000
17 -7.8309 2.00000
18 -7.5625 2.00000
19 -7.1278 2.00000
20 -6.8944 2.00000
21 -6.8526 2.00000
22 -6.4326 2.00001
23 -6.2612 2.00130
24 -6.1249 2.01908
25 -5.9012 1.99278
26 0.0358 0.00000
27 0.1900 0.00000
28 0.5379 0.00000
29 0.7090 0.00000
30 0.7363 0.00000
31 0.9769 0.00000
32 1.3188 0.00000
33 1.4512 0.00000
34 1.6548 0.00000
35 1.7321 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2696 2.00000
2 -24.0248 2.00000
3 -23.6454 2.00000
4 -23.3140 2.00000
5 -14.0497 2.00000
6 -13.4546 2.00000
7 -12.6256 2.00000
8 -11.5635 2.00000
9 -10.4860 2.00000
10 -9.8680 2.00000
11 -9.4410 2.00000
12 -9.3395 2.00000
13 -8.9293 2.00000
14 -8.5619 2.00000
15 -8.5107 2.00000
16 -8.1765 2.00000
17 -7.8324 2.00000
18 -7.5615 2.00000
19 -7.1266 2.00000
20 -6.8899 2.00000
21 -6.8494 2.00000
22 -6.4371 2.00001
23 -6.2583 2.00139
24 -6.1301 2.01757
25 -5.8912 1.96708
26 -0.0317 0.00000
27 0.1273 0.00000
28 0.5012 0.00000
29 0.6645 0.00000
30 0.9855 0.00000
31 1.0176 0.00000
32 1.1189 0.00000
33 1.5445 0.00000
34 1.6105 0.00000
35 1.6631 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2695 2.00000
2 -24.0248 2.00000
3 -23.6454 2.00000
4 -23.3139 2.00000
5 -14.0505 2.00000
6 -13.4547 2.00000
7 -12.6236 2.00000
8 -11.5635 2.00000
9 -10.4893 2.00000
10 -9.8691 2.00000
11 -9.4426 2.00000
12 -9.3343 2.00000
13 -8.9300 2.00000
14 -8.5617 2.00000
15 -8.5069 2.00000
16 -8.1756 2.00000
17 -7.8310 2.00000
18 -7.5630 2.00000
19 -7.1281 2.00000
20 -6.8910 2.00000
21 -6.8522 2.00000
22 -6.4326 2.00001
23 -6.2607 2.00131
24 -6.1306 2.01746
25 -5.8980 1.98502
26 0.0450 0.00000
27 0.1793 0.00000
28 0.4960 0.00000
29 0.7014 0.00000
30 0.7233 0.00000
31 1.0608 0.00000
32 1.2737 0.00000
33 1.4603 0.00000
34 1.6444 0.00000
35 1.6968 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2694 2.00000
2 -24.0248 2.00000
3 -23.6455 2.00000
4 -23.3139 2.00000
5 -14.0497 2.00000
6 -13.4546 2.00000
7 -12.6257 2.00000
8 -11.5633 2.00000
9 -10.4851 2.00000
10 -9.8679 2.00000
11 -9.4420 2.00000
12 -9.3403 2.00000
13 -8.9287 2.00000
14 -8.5617 2.00000
15 -8.5097 2.00000
16 -8.1761 2.00000
17 -7.8329 2.00000
18 -7.5612 2.00000
19 -7.1276 2.00000
20 -6.8909 2.00000
21 -6.8500 2.00000
22 -6.4377 2.00001
23 -6.2595 2.00135
24 -6.1242 2.01928
25 -5.8951 1.97765
26 0.0004 0.00000
27 0.2087 0.00000
28 0.5984 0.00000
29 0.6482 0.00000
30 0.8417 0.00000
31 1.0877 0.00000
32 1.1950 0.00000
33 1.3340 0.00000
34 1.5470 0.00000
35 1.6301 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2693 2.00000
2 -24.0247 2.00000
3 -23.6454 2.00000
4 -23.3141 2.00000
5 -14.0498 2.00000
6 -13.4545 2.00000
7 -12.6257 2.00000
8 -11.5636 2.00000
9 -10.4855 2.00000
10 -9.8685 2.00000
11 -9.4420 2.00000
12 -9.3390 2.00000
13 -8.9288 2.00000
14 -8.5611 2.00000
15 -8.5107 2.00000
16 -8.1763 2.00000
17 -7.8330 2.00000
18 -7.5617 2.00000
19 -7.1278 2.00000
20 -6.8872 2.00000
21 -6.8498 2.00000
22 -6.4378 2.00001
23 -6.2590 2.00137
24 -6.1299 2.01763
25 -5.8912 1.96727
26 0.0333 0.00000
27 0.1830 0.00000
28 0.4722 0.00000
29 0.7104 0.00000
30 0.8419 0.00000
31 1.0439 0.00000
32 1.1854 0.00000
33 1.4573 0.00000
34 1.5154 0.00000
35 1.7016 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2695 2.00000
2 -24.0247 2.00000
3 -23.6453 2.00000
4 -23.3140 2.00000
5 -14.0505 2.00000
6 -13.4547 2.00000
7 -12.6236 2.00000
8 -11.5635 2.00000
9 -10.4883 2.00000
10 -9.8690 2.00000
11 -9.4435 2.00000
12 -9.3350 2.00000
13 -8.9295 2.00000
14 -8.5616 2.00000
15 -8.5058 2.00000
16 -8.1753 2.00000
17 -7.8316 2.00000
18 -7.5628 2.00000
19 -7.1296 2.00000
20 -6.8917 2.00000
21 -6.8526 2.00000
22 -6.4333 2.00001
23 -6.2617 2.00128
24 -6.1247 2.01912
25 -5.9016 1.99358
26 0.0600 0.00000
27 0.2767 0.00000
28 0.5991 0.00000
29 0.6418 0.00000
30 0.8470 0.00000
31 0.9744 0.00000
32 1.2173 0.00000
33 1.3384 0.00000
34 1.4981 0.00000
35 1.6600 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2691 2.00000
2 -24.0243 2.00000
3 -23.6450 2.00000
4 -23.3137 2.00000
5 -14.0495 2.00000
6 -13.4543 2.00000
7 -12.6255 2.00000
8 -11.5631 2.00000
9 -10.4844 2.00000
10 -9.8680 2.00000
11 -9.4427 2.00000
12 -9.3394 2.00000
13 -8.9280 2.00000
14 -8.5606 2.00000
15 -8.5092 2.00000
16 -8.1757 2.00000
17 -7.8331 2.00000
18 -7.5608 2.00000
19 -7.1289 2.00000
20 -6.8878 2.00000
21 -6.8492 2.00000
22 -6.4380 2.00001
23 -6.2594 2.00135
24 -6.1237 2.01943
25 -5.8947 1.97660
26 0.0519 0.00000
27 0.2541 0.00000
28 0.5723 0.00000
29 0.6158 0.00000
30 0.9442 0.00000
31 1.1296 0.00000
32 1.1906 0.00000
33 1.3453 0.00000
34 1.5147 0.00000
35 1.6282 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
13.668 -16.746 -0.048 -0.022 0.006 0.060 0.027 -0.008
-16.746 20.547 0.061 0.028 -0.008 -0.077 -0.035 0.010
-0.048 0.061 -10.239 0.011 -0.037 12.647 -0.015 0.050
-0.022 0.028 0.011 -10.238 0.060 -0.015 12.645 -0.080
0.006 -0.008 -0.037 0.060 -10.330 0.050 -0.080 12.768
0.060 -0.077 12.647 -0.015 0.050 -15.539 0.020 -0.067
0.027 -0.035 -0.015 12.645 -0.080 0.020 -15.536 0.108
-0.008 0.010 0.050 -0.080 12.768 -0.067 0.108 -15.701
total augmentation occupancy for first ion, spin component: 1
3.012 0.573 0.168 0.076 -0.021 0.068 0.030 -0.008
0.573 0.141 0.156 0.070 -0.019 0.031 0.014 -0.004
0.168 0.156 2.277 -0.022 0.071 0.286 -0.015 0.051
0.076 0.070 -0.022 2.290 -0.122 -0.015 0.287 -0.083
-0.021 -0.019 0.071 -0.122 2.456 0.051 -0.083 0.409
0.068 0.031 0.286 -0.015 0.051 0.040 -0.005 0.014
0.030 0.014 -0.015 0.287 -0.083 -0.005 0.042 -0.023
-0.008 -0.004 0.051 -0.083 0.409 0.014 -0.023 0.076
------------------------ 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 -31.86945 1075.75046 -127.27581 -53.27942 -38.04763 -590.98872
Hartree 731.61648 1465.67294 689.77078 -59.92000 -25.53835 -435.64282
E(xc) -204.39794 -203.43541 -204.52933 0.09866 0.02303 -0.26513
Local -1286.12605 -3084.79595 -1158.39496 122.44178 64.65310 1018.15905
n-local 16.94964 16.33608 15.99414 0.30726 -0.65101 -0.22737
augment 7.61924 5.97559 8.25420 -0.66731 -0.00638 0.24030
Kinetic 755.86087 714.12685 766.36666 -8.42563 -0.62333 8.13718
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8141459 -2.8363784 -2.2812669 0.5553374 -0.1905910 -0.5875094
in kB -4.5087607 -4.5443812 -3.6549941 0.8897491 -0.3053606 -0.9412942
external PRESSURE = -4.2360453 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
-----------------------------------------------------------------------------------------------
-.361E+02 0.191E+03 0.640E+02 0.386E+02 -.211E+03 -.729E+02 -.234E+01 0.196E+02 0.883E+01 0.976E-04 -.612E-03 0.202E-03
-.547E+02 -.435E+02 0.136E+03 0.472E+02 0.396E+02 -.149E+03 0.758E+01 0.396E+01 0.130E+02 0.489E-03 0.295E-03 0.279E-03
0.170E+02 0.504E+02 -.139E+03 -.301E+01 -.513E+02 0.148E+03 -.142E+02 0.108E+01 -.868E+01 -.277E-03 -.298E-03 0.136E-03
0.102E+03 -.142E+03 0.385E+02 -.123E+03 0.133E+03 -.669E+02 0.215E+02 0.895E+01 0.283E+02 -.509E-03 0.563E-03 -.211E-03
0.120E+03 0.135E+03 -.591E+01 -.122E+03 -.137E+03 0.559E+01 0.238E+01 0.202E+01 0.316E+00 -.395E-03 -.621E-03 0.166E-04
-.165E+03 0.625E+02 0.234E+02 0.169E+03 -.634E+02 -.231E+02 -.358E+01 0.893E+00 -.295E+00 0.677E-03 -.674E-03 0.281E-03
0.841E+02 -.340E+02 -.151E+03 -.858E+02 0.358E+02 0.154E+03 0.177E+01 -.203E+01 -.295E+01 -.284E-03 0.925E-03 -.195E-03
-.302E+02 -.144E+03 0.473E+02 0.295E+02 0.148E+03 -.474E+02 0.399E+00 -.370E+01 0.335E-02 -.485E-04 0.109E-02 0.109E-03
0.115E+02 0.426E+02 -.265E+02 -.117E+02 -.452E+02 0.284E+02 0.130E+00 0.262E+01 -.182E+01 -.466E-04 -.963E-04 0.165E-04
0.449E+02 0.136E+02 0.279E+02 -.474E+02 -.134E+02 -.299E+02 0.245E+01 -.160E+00 0.201E+01 -.606E-04 -.597E-04 0.318E-04
-.337E+02 0.260E+02 0.342E+02 0.353E+02 -.276E+02 -.366E+02 -.155E+01 0.156E+01 0.233E+01 0.847E-04 -.110E-03 -.128E-04
-.431E+02 0.198E+01 -.306E+02 0.449E+02 -.151E+01 0.331E+02 -.186E+01 -.447E+00 -.247E+01 0.977E-04 -.491E-04 0.534E-04
0.485E+02 0.693E+00 -.204E+02 -.516E+02 -.115E+01 0.209E+02 0.313E+01 0.349E+00 -.463E+00 -.535E-04 0.264E-04 0.937E-05
-.116E+02 -.140E+02 -.471E+02 0.132E+02 0.147E+02 0.498E+02 -.154E+01 -.689E+00 -.267E+01 0.202E-05 0.644E-04 0.678E-04
0.284E+02 -.252E+02 0.241E+02 -.312E+02 0.259E+02 -.246E+02 0.299E+01 -.749E+00 0.410E+00 0.652E-05 0.130E-03 0.425E-04
-.238E+02 -.258E+02 0.309E+02 0.256E+02 0.271E+02 -.332E+02 -.173E+01 -.129E+01 0.227E+01 0.105E-05 0.122E-03 -.147E-05
-.244E+02 -.289E+02 -.246E+02 0.254E+02 0.300E+02 0.274E+02 -.896E+00 -.103E+01 -.273E+01 -.270E-04 0.112E-03 -.438E-06
-.423E+02 -.899E+02 -.163E+02 0.473E+02 0.969E+02 0.173E+02 -.481E+01 -.690E+01 -.938E+00 -.335E-03 -.356E-03 -.781E-04
-----------------------------------------------------------------------------------------------
-.988E+01 -.241E+02 -.345E+02 0.711E-13 -.995E-13 0.142E-13 0.987E+01 0.240E+02 0.345E+02 -.581E-03 0.449E-03 0.747E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67563 2.36715 4.75319 0.117586 -0.004010 -0.073371
5.43949 4.74774 3.74241 0.035141 0.075752 -0.037072
3.34520 3.76778 6.59852 -0.180774 0.234206 0.171452
2.81480 6.35476 6.01846 -0.152309 0.060594 -0.085069
3.29267 2.45022 5.62804 -0.005087 -0.020437 -0.007568
5.95376 3.30711 4.32258 0.097535 -0.024283 0.001636
2.67957 5.17236 7.15328 0.018623 -0.249417 0.075351
5.29861 6.38879 3.80031 -0.359271 -0.041448 -0.095742
3.22744 1.23207 6.47168 -0.025781 -0.068825 0.055869
2.13759 2.52785 4.69513 -0.059993 0.018561 -0.012510
6.67282 2.58466 3.24373 -0.005514 -0.002475 -0.031594
6.83999 3.52701 5.50528 -0.059111 0.021410 -0.016549
1.22051 4.98916 7.37285 0.013375 -0.111896 0.023778
3.40875 5.51418 8.40593 -0.008279 0.062522 -0.009856
3.86392 6.76859 3.58387 0.228194 -0.036844 -0.055286
6.12990 6.99816 2.72640 0.106565 -0.000268 0.006974
5.72652 6.89679 5.13845 0.082279 0.040220 0.017340
3.37370 7.13080 6.15047 0.156822 0.046641 0.072216
-----------------------------------------------------------------------------------
total drift: -0.003396 -0.019739 0.010046
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3487038552 eV
energy without entropy= -90.3660223490 energy(sigma->0) = -90.35447669
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.973 0.005 4.216
2 1.232 2.979 0.005 4.216
3 1.235 2.977 0.005 4.216
4 1.242 2.958 0.010 4.211
5 0.673 0.964 0.312 1.948
6 0.670 0.958 0.309 1.938
7 0.673 0.962 0.301 1.936
8 0.686 0.975 0.204 1.865
9 0.153 0.001 0.000 0.154
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 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.149 0.001 0.000 0.150
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.76 1.15 26.08
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 161.206
User time (sec): 160.278
System time (sec): 0.928
Elapsed time (sec): 161.733
Maximum memory used (kb): 892436.
Average memory used (kb): N/A
Minor page faults: 157886
Major page faults: 0
Voluntary context switches: 5969