./iterations/neb0_image02_iter116_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 01:53:26
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 0.239 0.480- 6 1.64 5 1.64
2 0.538 0.477 0.374- 6 1.64 8 1.65
3 0.329 0.373 0.669- 5 1.64 7 1.64
4 0.276 0.631 0.599- 18 0.96 7 1.66
5 0.330 0.243 0.569- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.593 0.334 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.263 0.516 0.717- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.535 0.642 0.375- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.327 0.119 0.652- 5 1.49
10 0.213 0.248 0.477- 5 1.49
11 0.661 0.261 0.322- 6 1.48
12 0.684 0.358 0.548- 6 1.49
13 0.118 0.496 0.738- 7 1.48
14 0.334 0.557 0.841- 7 1.49
15 0.396 0.690 0.349- 8 1.49
16 0.626 0.694 0.270- 8 1.49
17 0.579 0.693 0.509- 8 1.50
18 0.340 0.703 0.611- 4 0.96
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)
0.467859390 0.239379350 0.480141700
0.538269040 0.477067990 0.374093880
0.328727050 0.373084250 0.668586980
0.275909230 0.631415390 0.599347360
0.329642160 0.242690510 0.569078290
0.593295170 0.333942190 0.431907570
0.262858170 0.515522440 0.717121410
0.534863480 0.641740580 0.375214110
0.326734360 0.119166680 0.652360530
0.212833700 0.247570550 0.476649930
0.660926400 0.261170280 0.321777500
0.684423120 0.357922040 0.547682090
0.117725870 0.495927480 0.738007110
0.334460480 0.557065810 0.840863620
0.396209470 0.689733810 0.348721850
0.626306100 0.693662280 0.269697740
0.579478290 0.692766130 0.508684110
0.339564620 0.702690230 0.611122250
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)
0.46785939 0.23937935 0.48014170
0.53826904 0.47706799 0.37409388
0.32872705 0.37308425 0.66858698
0.27590923 0.63141539 0.59934736
0.32964216 0.24269051 0.56907829
0.59329517 0.33394219 0.43190757
0.26285817 0.51552244 0.71712141
0.53486348 0.64174058 0.37521411
0.32673436 0.11916668 0.65236053
0.21283370 0.24757055 0.47664993
0.66092640 0.26117028 0.32177750
0.68442312 0.35792204 0.54768209
0.11772587 0.49592748 0.73800711
0.33446048 0.55706581 0.84086362
0.39620947 0.68973381 0.34872185
0.62630610 0.69366228 0.26969774
0.57947829 0.69276613 0.50868411
0.33956462 0.70269023 0.61112225
position of ions in cartesian coordinates (Angst):
4.67859390 2.39379350 4.80141700
5.38269040 4.77067990 3.74093880
3.28727050 3.73084250 6.68586980
2.75909230 6.31415390 5.99347360
3.29642160 2.42690510 5.69078290
5.93295170 3.33942190 4.31907570
2.62858170 5.15522440 7.17121410
5.34863480 6.41740580 3.75214110
3.26734360 1.19166680 6.52360530
2.12833700 2.47570550 4.76649930
6.60926400 2.61170280 3.21777500
6.84423120 3.57922040 5.47682090
1.17725870 4.95927480 7.38007110
3.34460480 5.57065810 8.40863620
3.96209470 6.89733810 3.48721850
6.26306100 6.93662280 2.69697740
5.79478290 6.92766130 5.08684110
3.39564620 7.02690230 6.11122250
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1347
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3648343E+03 (-0.1432949E+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 = 896.11150250
-Hartree energ DENC = -2690.24184071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89820785
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00162033
eigenvalues EBANDS = -273.65998878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.83431918 eV
energy without entropy = 364.83269885 energy(sigma->0) = 364.83377907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3608630E+03 (-0.3462850E+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 = 896.11150250
-Hartree energ DENC = -2690.24184071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89820785
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00353310
eigenvalues EBANDS = -634.52494177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.97127897 eV
energy without entropy = 3.96774587 energy(sigma->0) = 3.97010127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9959262E+02 (-0.9925942E+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 = 896.11150250
-Hartree energ DENC = -2690.24184071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89820785
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01830555
eigenvalues EBANDS = -734.13232953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.62133634 eV
energy without entropy = -95.63964189 energy(sigma->0) = -95.62743819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4579360E+01 (-0.4568211E+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 = 896.11150250
-Hartree energ DENC = -2690.24184071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89820785
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02433716
eigenvalues EBANDS = -738.71772140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20069661 eV
energy without entropy = -100.22503376 energy(sigma->0) = -100.20880899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8859256E-01 (-0.8855566E-01)
number of electron 50.0000128 magnetization
augmentation part 2.6732332 magnetization
Broyden mixing:
rms(total) = 0.22226E+01 rms(broyden)= 0.22215E+01
rms(prec ) = 0.27333E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.11150250
-Hartree energ DENC = -2690.24184071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89820785
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02387636
eigenvalues EBANDS = -738.80585316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28928916 eV
energy without entropy = -100.31316552 energy(sigma->0) = -100.29724795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8619103E+01 (-0.3093614E+01)
number of electron 50.0000110 magnetization
augmentation part 2.1114750 magnetization
Broyden mixing:
rms(total) = 0.11703E+01 rms(broyden)= 0.11699E+01
rms(prec ) = 0.13040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
1.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.11150250
-Hartree energ DENC = -2793.28507562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65230105
PAW double counting = 3104.43990438 -3042.85430626
entropy T*S EENTRO = 0.02048265
eigenvalues EBANDS = -632.39014585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67018596 eV
energy without entropy = -91.69066860 energy(sigma->0) = -91.67701351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8195561E+00 (-0.1841902E+00)
number of electron 50.0000107 magnetization
augmentation part 2.0231140 magnetization
Broyden mixing:
rms(total) = 0.48335E+00 rms(broyden)= 0.48329E+00
rms(prec ) = 0.59061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
1.1434 1.3747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.11150250
-Hartree energ DENC = -2819.63588337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74624089
PAW double counting = 4733.48971369 -4672.01858156
entropy T*S EENTRO = 0.01900549
eigenvalues EBANDS = -607.19777866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85062983 eV
energy without entropy = -90.86963532 energy(sigma->0) = -90.85696499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3845775E+00 (-0.5584548E-01)
number of electron 50.0000108 magnetization
augmentation part 2.0466376 magnetization
Broyden mixing:
rms(total) = 0.16915E+00 rms(broyden)= 0.16913E+00
rms(prec ) = 0.23122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.2040 1.1003 1.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.11150250
-Hartree energ DENC = -2834.61517760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97540064
PAW double counting = 5437.71144842 -5376.24187125
entropy T*S EENTRO = 0.01795914
eigenvalues EBANDS = -593.06046534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46605230 eV
energy without entropy = -90.48401144 energy(sigma->0) = -90.47203868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8959446E-01 (-0.1385639E-01)
number of electron 50.0000108 magnetization
augmentation part 2.0499535 magnetization
Broyden mixing:
rms(total) = 0.43249E-01 rms(broyden)= 0.43226E-01
rms(prec ) = 0.86784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
2.3757 1.1066 1.1066 1.4890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.11150250
-Hartree energ DENC = -2850.90811233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01839679
PAW double counting = 5748.11769391 -5686.70494295
entropy T*S EENTRO = 0.01766007
eigenvalues EBANDS = -577.66380703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37645784 eV
energy without entropy = -90.39411791 energy(sigma->0) = -90.38234453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6184904E-02 (-0.4865614E-02)
number of electron 50.0000108 magnetization
augmentation part 2.0389336 magnetization
Broyden mixing:
rms(total) = 0.32526E-01 rms(broyden)= 0.32512E-01
rms(prec ) = 0.55078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5405
2.2794 2.2794 0.9102 1.1166 1.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.11150250
-Hartree energ DENC = -2859.91831544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39348958
PAW double counting = 5783.18361594 -5721.78507876
entropy T*S EENTRO = 0.01719553
eigenvalues EBANDS = -569.00783347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37027293 eV
energy without entropy = -90.38746846 energy(sigma->0) = -90.37600478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3640150E-02 (-0.7361525E-03)
number of electron 50.0000108 magnetization
augmentation part 2.0411657 magnetization
Broyden mixing:
rms(total) = 0.14602E-01 rms(broyden)= 0.14600E-01
rms(prec ) = 0.33329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
2.6890 1.9179 1.0410 1.1694 1.2401 1.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.11150250
-Hartree energ DENC = -2860.91267689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34185348
PAW double counting = 5730.37638105 -5668.94487762
entropy T*S EENTRO = 0.01713460
eigenvalues EBANDS = -567.99838140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37391308 eV
energy without entropy = -90.39104768 energy(sigma->0) = -90.37962462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3428637E-02 (-0.7691306E-03)
number of electron 50.0000108 magnetization
augmentation part 2.0457311 magnetization
Broyden mixing:
rms(total) = 0.13608E-01 rms(broyden)= 0.13597E-01
rms(prec ) = 0.23954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
2.6344 2.6344 0.9548 1.1349 1.1349 1.0882 1.0882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.11150250
-Hartree energ DENC = -2863.36906815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41188128
PAW double counting = 5728.46678116 -5667.02128561
entropy T*S EENTRO = 0.01713971
eigenvalues EBANDS = -565.62944380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37734172 eV
energy without entropy = -90.39448143 energy(sigma->0) = -90.38305496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2600727E-02 (-0.1695762E-03)
number of electron 50.0000108 magnetization
augmentation part 2.0444425 magnetization
Broyden mixing:
rms(total) = 0.79905E-02 rms(broyden)= 0.79892E-02
rms(prec ) = 0.15288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6615
3.3641 2.5270 2.1319 0.9351 1.0917 1.0917 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.11150250
-Hartree energ DENC = -2864.21122249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39535325
PAW double counting = 5708.70863307 -5647.26011482
entropy T*S EENTRO = 0.01701469
eigenvalues EBANDS = -564.77625984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37994245 eV
energy without entropy = -90.39695714 energy(sigma->0) = -90.38561401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3123579E-02 (-0.1425505E-03)
number of electron 50.0000108 magnetization
augmentation part 2.0429891 magnetization
Broyden mixing:
rms(total) = 0.60606E-02 rms(broyden)= 0.60576E-02
rms(prec ) = 0.95402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7071
4.3474 2.4208 2.4208 1.1364 1.1364 1.0482 0.8797 0.9870 0.9870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.11150250
-Hartree energ DENC = -2865.74707681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43485031
PAW double counting = 5720.56970705 -5659.12175771
entropy T*S EENTRO = 0.01689858
eigenvalues EBANDS = -563.28234115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38306603 eV
energy without entropy = -90.39996461 energy(sigma->0) = -90.38869889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2194766E-02 (-0.3617816E-04)
number of electron 50.0000108 magnetization
augmentation part 2.0420594 magnetization
Broyden mixing:
rms(total) = 0.45699E-02 rms(broyden)= 0.45688E-02
rms(prec ) = 0.67767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7865
5.2412 2.6854 2.3052 1.4906 1.0629 1.0629 1.0850 1.0850 0.9236 0.9236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.11150250
-Hartree energ DENC = -2866.27006714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44839187
PAW double counting = 5725.20853608 -5663.76356256
entropy T*S EENTRO = 0.01690847
eigenvalues EBANDS = -562.77212121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38526079 eV
energy without entropy = -90.40216926 energy(sigma->0) = -90.39089695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1500097E-02 (-0.7490405E-04)
number of electron 50.0000108 magnetization
augmentation part 2.0439848 magnetization
Broyden mixing:
rms(total) = 0.33974E-02 rms(broyden)= 0.33933E-02
rms(prec ) = 0.47574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8903
5.9415 3.0109 2.6361 1.8454 1.0302 1.0302 1.1491 1.1491 1.1997 0.9179
0.8832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.11150250
-Hartree energ DENC = -2866.17494887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43145044
PAW double counting = 5718.73997101 -5657.29062831
entropy T*S EENTRO = 0.01693173
eigenvalues EBANDS = -562.85619060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38676089 eV
energy without entropy = -90.40369262 energy(sigma->0) = -90.39240480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.8625869E-03 (-0.1564540E-04)
number of electron 50.0000108 magnetization
augmentation part 2.0439878 magnetization
Broyden mixing:
rms(total) = 0.22482E-02 rms(broyden)= 0.22479E-02
rms(prec ) = 0.28317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8659
6.4517 3.1039 2.5252 2.0830 1.0286 1.0286 1.1409 1.1409 1.1303 0.9068
0.9255 0.9255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.11150250
-Hartree energ DENC = -2866.25818585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43207546
PAW double counting = 5721.31349381 -5659.86462996
entropy T*S EENTRO = 0.01689567
eigenvalues EBANDS = -562.77392631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38762348 eV
energy without entropy = -90.40451915 energy(sigma->0) = -90.39325537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1631317E-03 (-0.5865484E-05)
number of electron 50.0000108 magnetization
augmentation part 2.0437273 magnetization
Broyden mixing:
rms(total) = 0.10463E-02 rms(broyden)= 0.10455E-02
rms(prec ) = 0.14041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8736
6.6594 3.1788 2.3795 2.3795 1.0491 1.0491 1.4052 1.1618 1.1618 1.0757
1.0757 0.8903 0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.11150250
-Hartree energ DENC = -2866.23279461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43051812
PAW double counting = 5721.49802448 -5660.04918913
entropy T*S EENTRO = 0.01689217
eigenvalues EBANDS = -562.79789134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38778661 eV
energy without entropy = -90.40467878 energy(sigma->0) = -90.39341733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.1782525E-03 (-0.3083298E-05)
number of electron 50.0000108 magnetization
augmentation part 2.0434188 magnetization
Broyden mixing:
rms(total) = 0.36893E-03 rms(broyden)= 0.36799E-03
rms(prec ) = 0.58476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9422
7.3518 4.0813 2.6620 2.3037 1.6927 1.0282 1.0282 1.1166 1.1166 1.0758
1.0758 0.9486 0.8545 0.8545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.11150250
-Hartree energ DENC = -2866.23390146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43103704
PAW double counting = 5722.75472285 -5661.30617892
entropy T*S EENTRO = 0.01688395
eigenvalues EBANDS = -562.79718202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38796486 eV
energy without entropy = -90.40484881 energy(sigma->0) = -90.39359284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.5347753E-04 (-0.5546548E-06)
number of electron 50.0000108 magnetization
augmentation part 2.0433582 magnetization
Broyden mixing:
rms(total) = 0.48235E-03 rms(broyden)= 0.48225E-03
rms(prec ) = 0.61193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9131
7.4766 4.0792 2.6251 2.1720 1.9202 1.0963 1.0963 1.1008 1.1008 1.1543
1.1543 0.9755 0.8950 0.9255 0.9255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.11150250
-Hartree energ DENC = -2866.23456980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43116708
PAW double counting = 5723.14450850 -5661.69604919
entropy T*S EENTRO = 0.01688152
eigenvalues EBANDS = -562.79661015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38801834 eV
energy without entropy = -90.40489985 energy(sigma->0) = -90.39364551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.3259030E-04 (-0.5876179E-06)
number of electron 50.0000108 magnetization
augmentation part 2.0433148 magnetization
Broyden mixing:
rms(total) = 0.54529E-03 rms(broyden)= 0.54518E-03
rms(prec ) = 0.69022E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9807
7.7432 4.5266 2.7564 2.6337 2.1717 1.6331 1.0441 1.0441 1.1346 1.1346
1.1054 1.1054 0.9434 0.9434 0.8857 0.8857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.11150250
-Hartree energ DENC = -2866.23821169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43165947
PAW double counting = 5722.69188581 -5661.24362592
entropy T*S EENTRO = 0.01688569
eigenvalues EBANDS = -562.79329800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38805093 eV
energy without entropy = -90.40493662 energy(sigma->0) = -90.39367949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.2344614E-04 (-0.5051744E-06)
number of electron 50.0000108 magnetization
augmentation part 2.0433742 magnetization
Broyden mixing:
rms(total) = 0.28668E-03 rms(broyden)= 0.28660E-03
rms(prec ) = 0.35925E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9392
7.7621 4.6056 2.7946 2.7946 2.1176 1.8295 1.0630 1.0630 1.0740 1.0740
1.1003 1.1003 0.9966 0.9966 0.9029 0.8633 0.8278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.11150250
-Hartree energ DENC = -2866.21771612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43063072
PAW double counting = 5721.87183089 -5660.42337180
entropy T*S EENTRO = 0.01688923
eigenvalues EBANDS = -562.81299100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38807437 eV
energy without entropy = -90.40496360 energy(sigma->0) = -90.39370412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2087334E-05 (-0.4543949E-06)
number of electron 50.0000108 magnetization
augmentation part 2.0433742 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 896.11150250
-Hartree energ DENC = -2866.21105269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43019330
PAW double counting = 5721.73339246 -5660.28480584
entropy T*S EENTRO = 0.01688776
eigenvalues EBANDS = -562.81934515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38807646 eV
energy without entropy = -90.40496422 energy(sigma->0) = -90.39370572
--------------------------------------------------------------------------------------------------------
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 -79.6412 2 -79.6560 3 -79.6895 4 -79.6609 5 -93.1151
6 -93.0728 7 -93.0154 8 -92.7480 9 -39.6481 10 -39.6274
11 -39.6127 12 -39.6143 13 -39.6060 14 -39.7081 15 -39.6420
16 -39.6718 17 -39.7672 18 -44.0930
E-fermi : -5.7560 XC(G=0): -2.6515 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2448 2.00000
2 -24.0106 2.00000
3 -23.6656 2.00000
4 -23.3320 2.00000
5 -14.0574 2.00000
6 -13.4266 2.00000
7 -12.5831 2.00000
8 -11.5648 2.00000
9 -10.5182 2.00000
10 -9.8338 2.00000
11 -9.4337 2.00000
12 -9.3483 2.00000
13 -8.9549 2.00000
14 -8.5981 2.00000
15 -8.4887 2.00000
16 -8.1865 2.00000
17 -7.8553 2.00000
18 -7.6149 2.00000
19 -7.1111 2.00000
20 -6.8963 2.00000
21 -6.7828 2.00000
22 -6.4675 2.00001
23 -6.3572 2.00018
24 -6.1495 2.01773
25 -5.9169 1.98247
26 -0.0019 0.00000
27 0.0752 0.00000
28 0.5787 0.00000
29 0.6256 0.00000
30 0.7070 0.00000
31 1.1718 0.00000
32 1.3771 0.00000
33 1.5395 0.00000
34 1.5846 0.00000
35 1.7718 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2454 2.00000
2 -24.0110 2.00000
3 -23.6660 2.00000
4 -23.3326 2.00000
5 -14.0577 2.00000
6 -13.4268 2.00000
7 -12.5836 2.00000
8 -11.5653 2.00000
9 -10.5176 2.00000
10 -9.8340 2.00000
11 -9.4355 2.00000
12 -9.3491 2.00000
13 -8.9548 2.00000
14 -8.5986 2.00000
15 -8.4883 2.00000
16 -8.1865 2.00000
17 -7.8563 2.00000
18 -7.6153 2.00000
19 -7.1137 2.00000
20 -6.8976 2.00000
21 -6.7840 2.00000
22 -6.4687 2.00001
23 -6.3591 2.00017
24 -6.1445 2.01916
25 -5.9216 1.99389
26 0.0769 0.00000
27 0.1373 0.00000
28 0.5307 0.00000
29 0.6837 0.00000
30 0.7500 0.00000
31 0.9348 0.00000
32 1.3129 0.00000
33 1.4487 0.00000
34 1.6559 0.00000
35 1.7464 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2454 2.00000
2 -24.0110 2.00000
3 -23.6660 2.00000
4 -23.3326 2.00000
5 -14.0571 2.00000
6 -13.4266 2.00000
7 -12.5854 2.00000
8 -11.5656 2.00000
9 -10.5149 2.00000
10 -9.8335 2.00000
11 -9.4334 2.00000
12 -9.3531 2.00000
13 -8.9545 2.00000
14 -8.5980 2.00000
15 -8.4922 2.00000
16 -8.1882 2.00000
17 -7.8577 2.00000
18 -7.6142 2.00000
19 -7.1114 2.00000
20 -6.8956 2.00000
21 -6.7802 2.00000
22 -6.4737 2.00000
23 -6.3561 2.00019
24 -6.1496 2.01769
25 -5.9115 1.96823
26 0.0003 0.00000
27 0.1065 0.00000
28 0.5077 0.00000
29 0.6419 0.00000
30 0.9620 0.00000
31 1.0066 0.00000
32 1.0927 0.00000
33 1.5393 0.00000
34 1.5972 0.00000
35 1.6749 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2454 2.00000
2 -24.0111 2.00000
3 -23.6659 2.00000
4 -23.3325 2.00000
5 -14.0577 2.00000
6 -13.4267 2.00000
7 -12.5836 2.00000
8 -11.5655 2.00000
9 -10.5180 2.00000
10 -9.8345 2.00000
11 -9.4352 2.00000
12 -9.3482 2.00000
13 -8.9550 2.00000
14 -8.5980 2.00000
15 -8.4891 2.00000
16 -8.1870 2.00000
17 -7.8563 2.00000
18 -7.6159 2.00000
19 -7.1135 2.00000
20 -6.8942 2.00000
21 -6.7838 2.00000
22 -6.4689 2.00001
23 -6.3584 2.00017
24 -6.1500 2.01758
25 -5.9182 1.98574
26 0.0799 0.00000
27 0.1329 0.00000
28 0.5041 0.00000
29 0.6760 0.00000
30 0.7135 0.00000
31 1.0577 0.00000
32 1.2386 0.00000
33 1.4729 0.00000
34 1.6378 0.00000
35 1.6731 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2453 2.00000
2 -24.0111 2.00000
3 -23.6660 2.00000
4 -23.3324 2.00000
5 -14.0571 2.00000
6 -13.4266 2.00000
7 -12.5855 2.00000
8 -11.5653 2.00000
9 -10.5141 2.00000
10 -9.8333 2.00000
11 -9.4348 2.00000
12 -9.3535 2.00000
13 -8.9539 2.00000
14 -8.5979 2.00000
15 -8.4915 2.00000
16 -8.1876 2.00000
17 -7.8581 2.00000
18 -7.6138 2.00000
19 -7.1129 2.00000
20 -6.8964 2.00000
21 -6.7803 2.00000
22 -6.4742 2.00000
23 -6.3574 2.00018
24 -6.1437 2.01940
25 -5.9156 1.97924
26 0.0501 0.00000
27 0.1577 0.00000
28 0.5802 0.00000
29 0.6670 0.00000
30 0.8277 0.00000
31 1.0505 0.00000
32 1.1804 0.00000
33 1.3322 0.00000
34 1.5143 0.00000
35 1.6239 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2453 2.00000
2 -24.0110 2.00000
3 -23.6659 2.00000
4 -23.3327 2.00000
5 -14.0571 2.00000
6 -13.4264 2.00000
7 -12.5856 2.00000
8 -11.5657 2.00000
9 -10.5144 2.00000
10 -9.8340 2.00000
11 -9.4344 2.00000
12 -9.3526 2.00000
13 -8.9540 2.00000
14 -8.5973 2.00000
15 -8.4922 2.00000
16 -8.1881 2.00000
17 -7.8580 2.00000
18 -7.6143 2.00000
19 -7.1127 2.00000
20 -6.8930 2.00000
21 -6.7801 2.00000
22 -6.4746 2.00000
23 -6.3568 2.00018
24 -6.1495 2.01773
25 -5.9116 1.96864
26 0.0662 0.00000
27 0.1479 0.00000
28 0.5014 0.00000
29 0.6874 0.00000
30 0.8218 0.00000
31 1.0354 0.00000
32 1.1818 0.00000
33 1.3932 0.00000
34 1.5202 0.00000
35 1.6841 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2454 2.00000
2 -24.0110 2.00000
3 -23.6658 2.00000
4 -23.3326 2.00000
5 -14.0577 2.00000
6 -13.4267 2.00000
7 -12.5838 2.00000
8 -11.5654 2.00000
9 -10.5171 2.00000
10 -9.8343 2.00000
11 -9.4364 2.00000
12 -9.3486 2.00000
13 -8.9543 2.00000
14 -8.5978 2.00000
15 -8.4882 2.00000
16 -8.1865 2.00000
17 -7.8568 2.00000
18 -7.6157 2.00000
19 -7.1154 2.00000
20 -6.8949 2.00000
21 -6.7839 2.00000
22 -6.4696 2.00001
23 -6.3595 2.00017
24 -6.1442 2.01925
25 -5.9218 1.99442
26 0.0928 0.00000
27 0.2195 0.00000
28 0.5869 0.00000
29 0.6517 0.00000
30 0.8293 0.00000
31 0.9690 0.00000
32 1.2226 0.00000
33 1.3268 0.00000
34 1.4701 0.00000
35 1.6530 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2450 2.00000
2 -24.0106 2.00000
3 -23.6655 2.00000
4 -23.3322 2.00000
5 -14.0569 2.00000
6 -13.4263 2.00000
7 -12.5854 2.00000
8 -11.5651 2.00000
9 -10.5134 2.00000
10 -9.8335 2.00000
11 -9.4354 2.00000
12 -9.3527 2.00000
13 -8.9530 2.00000
14 -8.5967 2.00000
15 -8.4910 2.00000
16 -8.1872 2.00000
17 -7.8582 2.00000
18 -7.6134 2.00000
19 -7.1140 2.00000
20 -6.8934 2.00000
21 -6.7795 2.00000
22 -6.4748 2.00000
23 -6.3573 2.00018
24 -6.1430 2.01959
25 -5.9151 1.97779
26 0.1040 0.00000
27 0.1935 0.00000
28 0.5775 0.00000
29 0.6171 0.00000
30 0.9291 0.00000
31 1.1207 0.00000
32 1.1703 0.00000
33 1.3278 0.00000
34 1.4787 0.00000
35 1.6199 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
13.671 -16.750 -0.046 -0.020 0.006 0.058 0.025 -0.008
-16.750 20.553 0.059 0.025 -0.008 -0.074 -0.032 0.010
-0.046 0.059 -10.244 0.014 -0.039 12.653 -0.019 0.052
-0.020 0.025 0.014 -10.244 0.062 -0.019 12.654 -0.083
0.006 -0.008 -0.039 0.062 -10.330 0.052 -0.083 12.769
0.058 -0.074 12.653 -0.019 0.052 -15.547 0.026 -0.069
0.025 -0.032 -0.019 12.654 -0.083 0.026 -15.548 0.112
-0.008 0.010 0.052 -0.083 12.769 -0.069 0.112 -15.703
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.161 0.067 -0.021 0.065 0.027 -0.008
0.572 0.140 0.150 0.064 -0.020 0.030 0.013 -0.004
0.161 0.150 2.275 -0.029 0.076 0.285 -0.020 0.053
0.067 0.064 -0.029 2.291 -0.124 -0.020 0.289 -0.086
-0.021 -0.020 0.076 -0.124 2.448 0.053 -0.086 0.404
0.065 0.030 0.285 -0.020 0.053 0.040 -0.006 0.015
0.027 0.013 -0.020 0.289 -0.086 -0.006 0.042 -0.024
-0.008 -0.004 0.053 -0.086 0.404 0.015 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -29.80092 1042.64013 -116.72979 -45.13852 -69.18833 -587.86791
Hartree 729.11630 1441.41063 695.70874 -56.98049 -45.08319 -432.76929
E(xc) -204.32260 -203.41910 -204.46447 0.12449 -0.02812 -0.25687
Local -1283.14307 -3030.14836 -1174.69120 112.45920 113.78232 1011.96062
n-local 16.99916 16.42093 15.85847 0.20936 -0.38569 -0.25166
augment 7.45340 6.09394 8.22165 -0.70554 0.05474 0.25260
Kinetic 753.52803 716.51896 765.61110 -9.57410 0.94482 8.55151
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6366465 -2.9498195 -2.9524603 0.3944189 0.0965501 -0.3809979
in kB -4.2243753 -4.7261339 -4.7303649 0.6319290 0.1546903 -0.6104262
external PRESSURE = -4.5602913 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
-----------------------------------------------------------------------------------------------
-.388E+02 0.186E+03 0.582E+02 0.414E+02 -.205E+03 -.662E+02 -.258E+01 0.190E+02 0.812E+01 -.118E-03 -.261E-03 0.309E-03
-.415E+02 -.414E+02 0.133E+03 0.313E+02 0.370E+02 -.145E+03 0.102E+02 0.448E+01 0.120E+02 0.781E-03 0.457E-03 0.395E-03
0.179E+02 0.544E+02 -.143E+03 -.530E+01 -.566E+02 0.154E+03 -.126E+02 0.215E+01 -.103E+02 -.411E-03 -.354E-03 0.336E-04
0.106E+03 -.141E+03 0.452E+02 -.131E+03 0.133E+03 -.729E+02 0.250E+02 0.711E+01 0.278E+02 -.456E-03 0.510E-03 0.167E-04
0.112E+03 0.137E+03 -.618E+01 -.114E+03 -.139E+03 0.584E+01 0.273E+01 0.218E+01 0.310E+00 -.696E-03 -.626E-03 0.180E-03
-.164E+03 0.602E+02 0.260E+02 0.168E+03 -.612E+02 -.259E+02 -.359E+01 0.931E+00 -.171E+00 0.108E-02 -.941E-03 0.398E-03
0.834E+02 -.404E+02 -.147E+03 -.854E+02 0.420E+02 0.149E+03 0.196E+01 -.151E+01 -.289E+01 -.321E-03 0.819E-03 -.125E-03
-.339E+02 -.144E+03 0.476E+02 0.338E+02 0.147E+03 -.478E+02 0.314E-01 -.360E+01 0.153E+00 -.811E-05 0.158E-02 0.538E-04
0.984E+01 0.427E+02 -.260E+02 -.989E+01 -.453E+02 0.278E+02 0.633E-01 0.262E+01 -.177E+01 -.650E-04 -.592E-04 0.479E-07
0.445E+02 0.146E+02 0.274E+02 -.470E+02 -.145E+02 -.293E+02 0.247E+01 -.947E-01 0.197E+01 -.290E-04 -.616E-04 0.731E-04
-.326E+02 0.261E+02 0.351E+02 0.341E+02 -.277E+02 -.375E+02 -.145E+01 0.158E+01 0.239E+01 0.735E-04 -.801E-04 -.648E-05
-.434E+02 0.118E+01 -.297E+02 0.453E+02 -.670E+00 0.321E+02 -.191E+01 -.487E+00 -.243E+01 0.847E-04 -.339E-04 0.375E-04
0.488E+02 0.675E+00 -.201E+02 -.520E+02 -.113E+01 0.206E+02 0.317E+01 0.402E+00 -.445E+00 -.239E-04 0.225E-04 0.111E-04
-.112E+02 -.161E+02 -.465E+02 0.127E+02 0.169E+02 0.491E+02 -.151E+01 -.856E+00 -.264E+01 -.212E-04 0.553E-04 0.376E-04
0.271E+02 -.268E+02 0.232E+02 -.300E+02 0.277E+02 -.238E+02 0.294E+01 -.989E+00 0.542E+00 0.483E-04 0.813E-04 0.256E-04
-.259E+02 -.240E+02 0.304E+02 0.279E+02 0.251E+02 -.327E+02 -.191E+01 -.109E+01 0.222E+01 -.235E-04 0.765E-04 0.170E-04
-.240E+02 -.286E+02 -.246E+02 0.250E+02 0.296E+02 0.273E+02 -.945E+00 -.103E+01 -.269E+01 -.243E-04 0.702E-04 -.242E-04
-.497E+02 -.851E+02 -.145E+02 0.555E+02 0.918E+02 0.153E+02 -.555E+01 -.643E+01 -.835E+00 -.340E-03 -.270E-03 -.429E-04
-----------------------------------------------------------------------------------------------
-.165E+02 -.243E+02 -.313E+02 0.000E+00 -.284E-13 0.497E-13 0.165E+02 0.243E+02 0.312E+02 -.474E-03 0.984E-03 0.139E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67859 2.39379 4.80142 -0.048679 0.032740 0.056833
5.38269 4.77068 3.74094 0.007726 0.016182 -0.013904
3.28727 3.73084 6.68587 0.037361 -0.014488 0.032068
2.75909 6.31415 5.99347 -0.233367 -0.278460 0.100818
3.29642 2.42691 5.69078 -0.002840 -0.071230 -0.029943
5.93295 3.33942 4.31908 -0.016061 -0.009376 -0.022094
2.62858 5.15522 7.17121 -0.017134 0.068829 -0.104873
5.34863 6.41741 3.75214 -0.048729 -0.006094 -0.025318
3.26734 1.19167 6.52361 0.016932 0.042547 -0.013341
2.12834 2.47571 4.76650 0.007543 0.019983 0.004970
6.60926 2.61170 3.21778 0.039366 -0.010395 -0.019411
6.84423 3.57922 5.47682 -0.017680 0.024315 -0.024060
1.17726 4.95927 7.38007 -0.115221 -0.055816 0.054922
3.34460 5.57066 8.40864 0.005950 0.022295 -0.002964
3.96209 6.89734 3.48722 0.055905 -0.039209 -0.033209
6.26306 6.93662 2.69698 0.049078 0.011050 -0.004396
5.79478 6.92766 5.08684 0.005932 0.021765 0.011007
3.39565 7.02690 6.11122 0.273919 0.225362 0.032894
-----------------------------------------------------------------------------------
total drift: 0.025700 0.011743 -0.001958
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3880764614 eV
energy without entropy= -90.4049642234 energy(sigma->0) = -90.39370572
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.214
2 1.232 2.978 0.005 4.215
3 1.235 2.979 0.005 4.218
4 1.245 2.950 0.011 4.205
5 0.671 0.956 0.307 1.934
6 0.671 0.958 0.308 1.937
7 0.674 0.963 0.300 1.937
8 0.686 0.977 0.204 1.868
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 0.152
13 0.153 0.001 0.000 0.154
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 0.152
17 0.151 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 161.261
User time (sec): 160.218
System time (sec): 1.044
Elapsed time (sec): 161.855
Maximum memory used (kb): 883376.
Average memory used (kb): N/A
Minor page faults: 187716
Major page faults: 0
Voluntary context switches: 6927