iterations/neb0_image04_iter294_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 10:13:31
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 0.469 0.261 0.490- 6 1.64 5 1.64
2 0.565 0.506 0.442- 6 1.64 8 1.65
3 0.281 0.354 0.666- 5 1.63 7 1.65
4 0.200 0.575 0.548- 18 0.97 7 1.65
5 0.326 0.233 0.566- 9 1.50 10 1.51 3 1.63 1 1.64
6 0.603 0.346 0.451- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.232 0.508 0.696- 14 1.49 13 1.50 3 1.65 4 1.65
8 0.590 0.664 0.407- 17 1.49 15 1.49 16 1.49 2 1.65
9 0.344 0.111 0.652- 5 1.50
10 0.225 0.209 0.457- 5 1.51
11 0.652 0.297 0.319- 6 1.49
12 0.706 0.327 0.557- 6 1.49
13 0.109 0.501 0.781- 7 1.50
14 0.343 0.578 0.767- 7 1.49
15 0.474 0.743 0.456- 8 1.49
16 0.603 0.683 0.259- 8 1.49
17 0.716 0.710 0.474- 8 1.49
18 0.173 0.668 0.542- 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)
0.469279910 0.260750260 0.490383180
0.564944760 0.505538980 0.441750830
0.281140310 0.353706860 0.665934890
0.199654580 0.574756180 0.548094660
0.326498150 0.232619840 0.566460020
0.603191970 0.346090920 0.451014400
0.231758190 0.507830250 0.695938070
0.590434240 0.664364200 0.406704020
0.343852230 0.111311590 0.652230760
0.224996170 0.208907900 0.457483300
0.651518830 0.296636560 0.319353040
0.706088480 0.326659430 0.556748660
0.108905500 0.500530240 0.781044020
0.342500300 0.578184400 0.767277510
0.473533170 0.743150530 0.456123190
0.603371240 0.683166580 0.258996470
0.715644500 0.710403600 0.473802520
0.172773370 0.667909410 0.541718810
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)
0.46927991 0.26075026 0.49038318
0.56494476 0.50553898 0.44175083
0.28114031 0.35370686 0.66593489
0.19965458 0.57475618 0.54809466
0.32649815 0.23261984 0.56646002
0.60319197 0.34609092 0.45101440
0.23175819 0.50783025 0.69593807
0.59043424 0.66436420 0.40670402
0.34385223 0.11131159 0.65223076
0.22499617 0.20890790 0.45748330
0.65151883 0.29663656 0.31935304
0.70608848 0.32665943 0.55674866
0.10890550 0.50053024 0.78104402
0.34250030 0.57818440 0.76727751
0.47353317 0.74315053 0.45612319
0.60337124 0.68316658 0.25899647
0.71564450 0.71040360 0.47380252
0.17277337 0.66790941 0.54171881
position of ions in cartesian coordinates (Angst):
4.69279910 2.60750260 4.90383180
5.64944760 5.05538980 4.41750830
2.81140310 3.53706860 6.65934890
1.99654580 5.74756180 5.48094660
3.26498150 2.32619840 5.66460020
6.03191970 3.46090920 4.51014400
2.31758190 5.07830250 6.95938070
5.90434240 6.64364200 4.06704020
3.43852230 1.11311590 6.52230760
2.24996170 2.08907900 4.57483300
6.51518830 2.96636560 3.19353040
7.06088480 3.26659430 5.56748660
1.08905500 5.00530240 7.81044020
3.42500300 5.78184400 7.67277510
4.73533170 7.43150530 4.56123190
6.03371240 6.83166580 2.58996470
7.15644500 7.10403600 4.73802520
1.72773370 6.67909410 5.41718810
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1341
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) : 0.3648284E+03 (-0.1430062E+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 = 843.88241899
-Hartree energ DENC = -2639.09016426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.70048185
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00166175
eigenvalues EBANDS = -272.39084318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.82837313 eV
energy without entropy = 364.82671139 energy(sigma->0) = 364.82781922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3650952E+03 (-0.3544689E+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 = 843.88241899
-Hartree energ DENC = -2639.09016426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.70048185
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00467502
eigenvalues EBANDS = -637.48907796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.26684837 eV
energy without entropy = -0.27152340 energy(sigma->0) = -0.26840671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9576739E+02 (-0.9547247E+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 = 843.88241899
-Hartree energ DENC = -2639.09016426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.70048185
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02265581
eigenvalues EBANDS = -733.27444901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03423863 eV
energy without entropy = -96.05689444 energy(sigma->0) = -96.04179056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4260071E+01 (-0.4252649E+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 = 843.88241899
-Hartree energ DENC = -2639.09016426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.70048185
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02877934
eigenvalues EBANDS = -737.54064375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29430985 eV
energy without entropy = -100.32308919 energy(sigma->0) = -100.30390296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8342708E-01 (-0.8340208E-01)
number of electron 50.0000058 magnetization
augmentation part 2.6861591 magnetization
Broyden mixing:
rms(total) = 0.22253E+01 rms(broyden)= 0.22242E+01
rms(prec ) = 0.27398E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.88241899
-Hartree energ DENC = -2639.09016426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.70048185
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02846644
eigenvalues EBANDS = -737.62375793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.37773692 eV
energy without entropy = -100.40620337 energy(sigma->0) = -100.38722574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8710543E+01 (-0.3151071E+01)
number of electron 50.0000049 magnetization
augmentation part 2.1210356 magnetization
Broyden mixing:
rms(total) = 0.11680E+01 rms(broyden)= 0.11676E+01
rms(prec ) = 0.13046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1616
1.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.88241899
-Hartree energ DENC = -2743.30438045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.48011300
PAW double counting = 3102.67408246 -3041.10304513
entropy T*S EENTRO = 0.02636613
eigenvalues EBANDS = -629.95789980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66719360 eV
energy without entropy = -91.69355973 energy(sigma->0) = -91.67598231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8309533E+00 (-0.1810896E+00)
number of electron 50.0000049 magnetization
augmentation part 2.0355253 magnetization
Broyden mixing:
rms(total) = 0.48471E+00 rms(broyden)= 0.48461E+00
rms(prec ) = 0.59533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2521
1.1244 1.3798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.88241899
-Hartree energ DENC = -2769.49451348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.55964646
PAW double counting = 4711.10025273 -4649.64543789
entropy T*S EENTRO = 0.02490168
eigenvalues EBANDS = -604.89865999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83624031 eV
energy without entropy = -90.86114199 energy(sigma->0) = -90.84454087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4086254E+00 (-0.5376611E-01)
number of electron 50.0000049 magnetization
augmentation part 2.0557103 magnetization
Broyden mixing:
rms(total) = 0.17791E+00 rms(broyden)= 0.17790E+00
rms(prec ) = 0.24250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4437
2.1718 1.0796 1.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.88241899
-Hartree energ DENC = -2784.98558569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.81808043
PAW double counting = 5411.37551741 -5349.92688897
entropy T*S EENTRO = 0.02540123
eigenvalues EBANDS = -590.25170949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42761491 eV
energy without entropy = -90.45301614 energy(sigma->0) = -90.43608199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9391107E-01 (-0.1851963E-01)
number of electron 50.0000050 magnetization
augmentation part 2.0621267 magnetization
Broyden mixing:
rms(total) = 0.54505E-01 rms(broyden)= 0.54478E-01
rms(prec ) = 0.10100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
2.2192 0.9975 1.1702 1.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.88241899
-Hartree energ DENC = -2800.75679971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83704547
PAW double counting = 5741.83500398 -5680.44068989
entropy T*S EENTRO = 0.02517185
eigenvalues EBANDS = -575.35100572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33370384 eV
energy without entropy = -90.35887570 energy(sigma->0) = -90.34209446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.7980406E-02 (-0.4779817E-02)
number of electron 50.0000050 magnetization
augmentation part 2.0501869 magnetization
Broyden mixing:
rms(total) = 0.40700E-01 rms(broyden)= 0.40645E-01
rms(prec ) = 0.72707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
2.2075 1.4906 0.9069 0.9991 0.9991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.88241899
-Hartree energ DENC = -2807.65235097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12590988
PAW double counting = 5755.63658923 -5694.25656323
entropy T*S EENTRO = 0.02686631
eigenvalues EBANDS = -568.72374484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32572344 eV
energy without entropy = -90.35258975 energy(sigma->0) = -90.33467887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6705073E-03 (-0.6968067E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0495689 magnetization
Broyden mixing:
rms(total) = 0.23453E-01 rms(broyden)= 0.23430E-01
rms(prec ) = 0.51592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
2.2647 2.2647 0.9256 0.9256 0.9766 0.9766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.88241899
-Hartree energ DENC = -2809.16295971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15752020
PAW double counting = 5737.63222356 -5676.23476999
entropy T*S EENTRO = 0.02531434
eigenvalues EBANDS = -567.25995151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32505293 eV
energy without entropy = -90.35036727 energy(sigma->0) = -90.33349104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.2510327E-02 (-0.8378451E-03)
number of electron 50.0000050 magnetization
augmentation part 2.0542400 magnetization
Broyden mixing:
rms(total) = 0.10597E-01 rms(broyden)= 0.10588E-01
rms(prec ) = 0.29708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4211
2.6825 2.4538 1.0521 1.0521 1.0194 0.8440 0.8440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.88241899
-Hartree energ DENC = -2812.54902688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23926331
PAW double counting = 5710.03473005 -5648.61279086
entropy T*S EENTRO = 0.02547663
eigenvalues EBANDS = -563.98278570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32756326 eV
energy without entropy = -90.35303989 energy(sigma->0) = -90.33605547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3836997E-02 (-0.1809779E-03)
number of electron 50.0000050 magnetization
augmentation part 2.0545263 magnetization
Broyden mixing:
rms(total) = 0.97804E-02 rms(broyden)= 0.97792E-02
rms(prec ) = 0.19502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5786
3.5418 2.4673 1.8806 1.0097 0.9970 0.9970 0.8678 0.8678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.88241899
-Hartree energ DENC = -2814.93355818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28172788
PAW double counting = 5689.87693001 -5628.44555349
entropy T*S EENTRO = 0.02535726
eigenvalues EBANDS = -561.65387393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33140026 eV
energy without entropy = -90.35675752 energy(sigma->0) = -90.33985268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 700
total energy-change (2. order) :-0.4561227E-02 (-0.1929081E-03)
number of electron 50.0000050 magnetization
augmentation part 2.0523500 magnetization
Broyden mixing:
rms(total) = 0.56028E-02 rms(broyden)= 0.55947E-02
rms(prec ) = 0.10203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
4.3466 2.5817 2.2693 0.9065 0.9065 1.0829 0.9782 0.9782 0.8565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.88241899
-Hartree energ DENC = -2816.78858069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31091784
PAW double counting = 5696.55090747 -5635.12184370
entropy T*S EENTRO = 0.02557528
eigenvalues EBANDS = -559.83050785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33596148 eV
energy without entropy = -90.36153676 energy(sigma->0) = -90.34448657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2515253E-02 (-0.3303002E-04)
number of electron 50.0000050 magnetization
augmentation part 2.0524560 magnetization
Broyden mixing:
rms(total) = 0.35124E-02 rms(broyden)= 0.35090E-02
rms(prec ) = 0.60059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7869
5.4651 2.7785 2.3069 1.6303 0.9510 0.9510 1.0690 0.9262 0.9262 0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.88241899
-Hartree energ DENC = -2817.09142591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30545615
PAW double counting = 5697.22552371 -5635.79613805
entropy T*S EENTRO = 0.02537073
eigenvalues EBANDS = -559.52483355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33847674 eV
energy without entropy = -90.36384747 energy(sigma->0) = -90.34693365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1981913E-02 (-0.4777935E-04)
number of electron 50.0000050 magnetization
augmentation part 2.0535727 magnetization
Broyden mixing:
rms(total) = 0.21493E-02 rms(broyden)= 0.21461E-02
rms(prec ) = 0.35284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7459
5.7615 2.7939 2.4169 1.6051 0.9520 0.9520 1.0052 1.0052 0.9588 0.9588
0.7958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.88241899
-Hartree energ DENC = -2817.15574375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29583089
PAW double counting = 5693.14357870 -5631.71274128
entropy T*S EENTRO = 0.02543489
eigenvalues EBANDS = -559.45438828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34045865 eV
energy without entropy = -90.36589354 energy(sigma->0) = -90.34893695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.6513247E-03 (-0.5815700E-05)
number of electron 50.0000050 magnetization
augmentation part 2.0533518 magnetization
Broyden mixing:
rms(total) = 0.15877E-02 rms(broyden)= 0.15854E-02
rms(prec ) = 0.25854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9068
6.8257 3.2429 2.3770 2.3770 1.2647 1.2647 0.9885 0.9885 1.0018 0.8993
0.8993 0.7517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.88241899
-Hartree energ DENC = -2817.22283154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29803645
PAW double counting = 5695.14168739 -5633.71103209
entropy T*S EENTRO = 0.02536026
eigenvalues EBANDS = -559.38990062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34110997 eV
energy without entropy = -90.36647023 energy(sigma->0) = -90.34956339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.6048162E-03 (-0.1263825E-04)
number of electron 50.0000050 magnetization
augmentation part 2.0531769 magnetization
Broyden mixing:
rms(total) = 0.12383E-02 rms(broyden)= 0.12372E-02
rms(prec ) = 0.16947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8554
7.0863 3.5224 2.5914 2.2586 1.3037 0.9663 0.9663 0.9934 0.9934 0.8693
0.8693 0.8499 0.8499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.88241899
-Hartree energ DENC = -2817.19147347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29448543
PAW double counting = 5694.54905044 -5633.11767842
entropy T*S EENTRO = 0.02540483
eigenvalues EBANDS = -559.41907379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34171479 eV
energy without entropy = -90.36711961 energy(sigma->0) = -90.35018306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.6906850E-04 (-0.8834298E-06)
number of electron 50.0000050 magnetization
augmentation part 2.0531707 magnetization
Broyden mixing:
rms(total) = 0.69823E-03 rms(broyden)= 0.69802E-03
rms(prec ) = 0.97350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8724
7.1519 3.6760 2.5908 2.2317 1.5608 1.2350 1.2350 0.9470 0.9470 1.0778
0.9437 0.9437 0.9217 0.7511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.88241899
-Hartree energ DENC = -2817.20683455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29540618
PAW double counting = 5694.94144980 -5633.51014689
entropy T*S EENTRO = 0.02540344
eigenvalues EBANDS = -559.40463202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34178386 eV
energy without entropy = -90.36718729 energy(sigma->0) = -90.35025167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.1046347E-03 (-0.5400345E-05)
number of electron 50.0000050 magnetization
augmentation part 2.0532593 magnetization
Broyden mixing:
rms(total) = 0.11385E-02 rms(broyden)= 0.11375E-02
rms(prec ) = 0.14706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8842
7.3348 4.2587 2.5980 2.4404 1.8263 0.9982 0.9982 1.3012 0.9450 0.9450
0.9272 0.9272 1.0057 1.0057 0.7508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.88241899
-Hartree energ DENC = -2817.19603370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29518592
PAW double counting = 5694.95800976 -5633.52671019
entropy T*S EENTRO = 0.02540515
eigenvalues EBANDS = -559.41531561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34188849 eV
energy without entropy = -90.36729365 energy(sigma->0) = -90.35035688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.3323996E-04 (-0.9825973E-06)
number of electron 50.0000050 magnetization
augmentation part 2.0532311 magnetization
Broyden mixing:
rms(total) = 0.54486E-03 rms(broyden)= 0.54458E-03
rms(prec ) = 0.71358E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8652
7.4742 4.4589 2.7354 2.2840 2.1882 0.9407 0.9407 1.2429 1.2429 0.9813
0.9813 0.8946 0.8946 0.9826 0.8003 0.8003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.88241899
-Hartree energ DENC = -2817.19404151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29517082
PAW double counting = 5695.15456430 -5633.72334639
entropy T*S EENTRO = 0.02542143
eigenvalues EBANDS = -559.41726057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34192173 eV
energy without entropy = -90.36734317 energy(sigma->0) = -90.35039554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1503330E-04 (-0.7107483E-06)
number of electron 50.0000050 magnetization
augmentation part 2.0531807 magnetization
Broyden mixing:
rms(total) = 0.27481E-03 rms(broyden)= 0.27455E-03
rms(prec ) = 0.37606E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8652
7.6449 4.5899 2.8660 2.3563 2.1621 1.0237 1.0237 1.3620 1.3620 1.0544
0.9504 0.9504 0.9619 0.9619 0.8865 0.7762 0.7762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.88241899
-Hartree energ DENC = -2817.19820770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29552552
PAW double counting = 5695.22159593 -5633.79052357
entropy T*S EENTRO = 0.02541798
eigenvalues EBANDS = -559.41331510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34193677 eV
energy without entropy = -90.36735474 energy(sigma->0) = -90.35040943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.7927327E-05 (-0.3245444E-06)
number of electron 50.0000050 magnetization
augmentation part 2.0531807 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.88241899
-Hartree energ DENC = -2817.19820495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29553682
PAW double counting = 5695.20417131 -5633.77316438
entropy T*S EENTRO = 0.02541276
eigenvalues EBANDS = -559.41326644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34194469 eV
energy without entropy = -90.36735745 energy(sigma->0) = -90.35041561
--------------------------------------------------------------------------------------------------------
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 -79.6324 2 -79.6078 3 -79.6098 4 -79.5530 5 -93.0769
6 -93.0914 7 -92.9594 8 -92.7298 9 -39.5349 10 -39.5030
11 -39.6347 12 -39.6156 13 -39.4183 14 -39.4663 15 -39.6652
16 -39.6449 17 -39.6671 18 -43.9375
E-fermi : -5.6762 XC(G=0): -2.6850 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1490 2.00000
2 -23.9204 2.00000
3 -23.5638 2.00000
4 -23.2696 2.00000
5 -14.1153 2.00000
6 -13.4402 2.00000
7 -12.4828 2.00000
8 -11.5036 2.00000
9 -10.4352 2.00000
10 -9.8023 2.00000
11 -9.4594 2.00000
12 -9.2188 2.00000
13 -8.7755 2.00000
14 -8.5502 2.00000
15 -8.4557 2.00000
16 -8.0415 2.00000
17 -7.8249 2.00000
18 -7.4292 2.00000
19 -7.1798 2.00000
20 -7.0064 2.00000
21 -6.7596 2.00000
22 -6.4258 2.00000
23 -6.1810 2.00208
24 -5.8803 2.05424
25 -5.8231 1.94282
26 -0.1194 0.00000
27 0.1019 0.00000
28 0.4582 0.00000
29 0.6482 0.00000
30 0.9629 0.00000
31 1.2023 0.00000
32 1.3973 0.00000
33 1.4834 0.00000
34 1.5897 0.00000
35 1.6623 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1494 2.00000
2 -23.9210 2.00000
3 -23.5642 2.00000
4 -23.2702 2.00000
5 -14.1154 2.00000
6 -13.4408 2.00000
7 -12.4828 2.00000
8 -11.5046 2.00000
9 -10.4338 2.00000
10 -9.8032 2.00000
11 -9.4587 2.00000
12 -9.2228 2.00000
13 -8.7758 2.00000
14 -8.5512 2.00000
15 -8.4522 2.00000
16 -8.0435 2.00000
17 -7.8258 2.00000
18 -7.4283 2.00000
19 -7.1804 2.00000
20 -7.0062 2.00000
21 -6.7637 2.00000
22 -6.4284 2.00000
23 -6.1807 2.00209
24 -5.8805 2.05443
25 -5.8264 1.95280
26 0.0733 0.00000
27 0.1683 0.00000
28 0.4194 0.00000
29 0.5723 0.00000
30 0.9475 0.00000
31 1.0365 0.00000
32 1.3614 0.00000
33 1.4779 0.00000
34 1.5302 0.00000
35 1.5843 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1494 2.00000
2 -23.9209 2.00000
3 -23.5642 2.00000
4 -23.2703 2.00000
5 -14.1151 2.00000
6 -13.4407 2.00000
7 -12.4843 2.00000
8 -11.5041 2.00000
9 -10.4310 2.00000
10 -9.8042 2.00000
11 -9.4660 2.00000
12 -9.2187 2.00000
13 -8.7739 2.00000
14 -8.5507 2.00000
15 -8.4520 2.00000
16 -8.0447 2.00000
17 -7.8271 2.00000
18 -7.4295 2.00000
19 -7.1817 2.00000
20 -7.0044 2.00000
21 -6.7607 2.00000
22 -6.4276 2.00000
23 -6.1837 2.00196
24 -5.8808 2.05474
25 -5.8202 1.93350
26 -0.0522 0.00000
27 0.2040 0.00000
28 0.5195 0.00000
29 0.6522 0.00000
30 0.7884 0.00000
31 0.9818 0.00000
32 1.2115 0.00000
33 1.4881 0.00000
34 1.6187 0.00000
35 1.7886 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1495 2.00000
2 -23.9209 2.00000
3 -23.5643 2.00000
4 -23.2700 2.00000
5 -14.1155 2.00000
6 -13.4405 2.00000
7 -12.4831 2.00000
8 -11.5042 2.00000
9 -10.4353 2.00000
10 -9.8029 2.00000
11 -9.4597 2.00000
12 -9.2194 2.00000
13 -8.7758 2.00000
14 -8.5509 2.00000
15 -8.4560 2.00000
16 -8.0422 2.00000
17 -7.8255 2.00000
18 -7.4299 2.00000
19 -7.1802 2.00000
20 -7.0070 2.00000
21 -6.7604 2.00000
22 -6.4265 2.00000
23 -6.1822 2.00202
24 -5.8804 2.05438
25 -5.8243 1.94652
26 -0.0789 0.00000
27 0.1302 0.00000
28 0.5920 0.00000
29 0.6616 0.00000
30 0.7130 0.00000
31 1.1786 0.00000
32 1.3567 0.00000
33 1.4374 0.00000
34 1.6413 0.00000
35 1.7034 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1494 2.00000
2 -23.9209 2.00000
3 -23.5642 2.00000
4 -23.2702 2.00000
5 -14.1150 2.00000
6 -13.4409 2.00000
7 -12.4838 2.00000
8 -11.5047 2.00000
9 -10.4293 2.00000
10 -9.8046 2.00000
11 -9.4649 2.00000
12 -9.2223 2.00000
13 -8.7737 2.00000
14 -8.5511 2.00000
15 -8.4480 2.00000
16 -8.0464 2.00000
17 -7.8273 2.00000
18 -7.4278 2.00000
19 -7.1818 2.00000
20 -7.0034 2.00000
21 -6.7639 2.00000
22 -6.4293 2.00000
23 -6.1827 2.00200
24 -5.8801 2.05414
25 -5.8229 1.94201
26 0.1486 0.00000
27 0.2394 0.00000
28 0.5002 0.00000
29 0.5947 0.00000
30 0.8269 0.00000
31 0.9653 0.00000
32 1.2459 0.00000
33 1.3101 0.00000
34 1.4738 0.00000
35 1.6180 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1494 2.00000
2 -23.9209 2.00000
3 -23.5643 2.00000
4 -23.2701 2.00000
5 -14.1151 2.00000
6 -13.4405 2.00000
7 -12.4843 2.00000
8 -11.5042 2.00000
9 -10.4307 2.00000
10 -9.8044 2.00000
11 -9.4659 2.00000
12 -9.2187 2.00000
13 -8.7737 2.00000
14 -8.5509 2.00000
15 -8.4518 2.00000
16 -8.0449 2.00000
17 -7.8272 2.00000
18 -7.4293 2.00000
19 -7.1812 2.00000
20 -7.0043 2.00000
21 -6.7608 2.00000
22 -6.4274 2.00000
23 -6.1842 2.00193
24 -5.8803 2.05429
25 -5.8209 1.93560
26 -0.0389 0.00000
27 0.2703 0.00000
28 0.5173 0.00000
29 0.6655 0.00000
30 0.8435 0.00000
31 0.9401 0.00000
32 1.2859 0.00000
33 1.3783 0.00000
34 1.5266 0.00000
35 1.6204 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1493 2.00000
2 -23.9209 2.00000
3 -23.5644 2.00000
4 -23.2701 2.00000
5 -14.1155 2.00000
6 -13.4408 2.00000
7 -12.4827 2.00000
8 -11.5047 2.00000
9 -10.4336 2.00000
10 -9.8035 2.00000
11 -9.4586 2.00000
12 -9.2229 2.00000
13 -8.7755 2.00000
14 -8.5514 2.00000
15 -8.4522 2.00000
16 -8.0437 2.00000
17 -7.8257 2.00000
18 -7.4282 2.00000
19 -7.1800 2.00000
20 -7.0061 2.00000
21 -6.7635 2.00000
22 -6.4281 2.00000
23 -6.1813 2.00206
24 -5.8793 2.05330
25 -5.8272 1.95522
26 0.0675 0.00000
27 0.1960 0.00000
28 0.5492 0.00000
29 0.6679 0.00000
30 0.8791 0.00000
31 0.9736 0.00000
32 1.2439 0.00000
33 1.3299 0.00000
34 1.5506 0.00000
35 1.6419 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1490 2.00000
2 -23.9205 2.00000
3 -23.5638 2.00000
4 -23.2699 2.00000
5 -14.1149 2.00000
6 -13.4406 2.00000
7 -12.4835 2.00000
8 -11.5043 2.00000
9 -10.4288 2.00000
10 -9.8046 2.00000
11 -9.4646 2.00000
12 -9.2221 2.00000
13 -8.7731 2.00000
14 -8.5511 2.00000
15 -8.4476 2.00000
16 -8.0462 2.00000
17 -7.8270 2.00000
18 -7.4270 2.00000
19 -7.1806 2.00000
20 -7.0027 2.00000
21 -6.7634 2.00000
22 -6.4287 2.00000
23 -6.1828 2.00199
24 -5.8786 2.05268
25 -5.8232 1.94320
26 0.1315 0.00000
27 0.2899 0.00000
28 0.5650 0.00000
29 0.5948 0.00000
30 0.9133 0.00000
31 1.0483 0.00000
32 1.0882 0.00000
33 1.3051 0.00000
34 1.4539 0.00000
35 1.6673 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
13.674 -16.753 -0.028 -0.018 0.003 0.036 0.022 -0.003
-16.753 20.557 0.036 0.023 -0.003 -0.046 -0.029 0.004
-0.028 0.036 -10.237 0.018 -0.052 12.643 -0.024 0.069
-0.018 0.023 0.018 -10.230 0.056 -0.024 12.634 -0.075
0.003 -0.003 -0.052 0.056 -10.338 0.069 -0.075 12.778
0.036 -0.046 12.643 -0.024 0.069 -15.534 0.032 -0.093
0.022 -0.029 -0.024 12.634 -0.075 0.032 -15.521 0.101
-0.003 0.004 0.069 -0.075 12.778 -0.093 0.101 -15.715
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.099 0.060 -0.010 0.040 0.024 -0.004
0.580 0.139 0.092 0.058 -0.009 0.017 0.011 -0.002
0.099 0.092 2.277 -0.039 0.110 0.283 -0.025 0.072
0.060 0.058 -0.039 2.277 -0.110 -0.025 0.276 -0.076
-0.010 -0.009 0.110 -0.110 2.482 0.072 -0.077 0.421
0.040 0.017 0.283 -0.025 0.072 0.040 -0.007 0.020
0.024 0.011 -0.025 0.276 -0.077 -0.007 0.039 -0.021
-0.004 -0.002 0.072 -0.076 0.421 0.020 -0.021 0.080
------------------------ 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 399.45120 922.05993 -477.63073 -76.16750 -122.38743 -462.73564
Hartree 1132.35534 1321.43745 363.39349 -43.65315 -84.51377 -334.53601
E(xc) -204.24215 -203.15033 -204.36622 -0.12517 -0.09872 -0.24762
Local -2123.16992 -2782.13344 -480.69192 111.60601 202.66141 787.89294
n-local 15.62414 15.02093 16.51023 -0.33254 0.01154 0.18428
augment 8.19568 5.89469 8.12501 0.52033 0.18323 0.29319
Kinetic 760.50923 709.56412 763.33204 8.34691 4.15055 9.03104
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7434130 -3.7735751 -3.7950444 0.1948984 0.0068018 -0.1178318
in kB -5.9976115 -6.0459365 -6.0803342 0.3122618 0.0108977 -0.1887875
external PRESSURE = -6.0412940 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
-----------------------------------------------------------------------------------------------
-.433E+02 0.154E+03 0.613E+02 0.444E+02 -.165E+03 -.686E+02 -.110E+01 0.116E+02 0.736E+01 0.161E-03 -.308E-03 -.164E-03
-.452E+02 -.706E+02 0.387E+02 0.323E+02 0.704E+02 -.335E+02 0.130E+02 0.563E-01 -.526E+01 -.736E-03 0.495E-05 0.499E-03
0.576E+02 0.746E+02 -.151E+03 -.571E+02 -.806E+02 0.165E+03 -.546E+00 0.617E+01 -.144E+02 -.196E-03 0.234E-03 0.359E-03
0.973E+02 -.935E+02 0.105E+03 -.924E+02 0.677E+02 -.131E+03 -.499E+01 0.259E+02 0.264E+02 0.809E-04 -.704E-03 -.334E-03
0.791E+02 0.152E+03 0.649E+01 -.810E+02 -.155E+03 -.670E+01 0.186E+01 0.282E+01 -.294E-01 0.784E-04 -.306E-04 0.110E-03
-.151E+03 0.690E+02 0.430E+02 0.154E+03 -.705E+02 -.435E+02 -.372E+01 0.165E+01 0.514E+00 -.211E-03 0.594E-03 -.148E-04
0.478E+02 -.773E+02 -.153E+03 -.484E+02 0.795E+02 0.155E+03 0.596E+00 -.247E+01 -.252E+01 -.197E-03 0.317E-03 -.318E-03
-.443E+02 -.140E+03 0.481E+02 0.450E+02 0.143E+03 -.489E+02 -.768E+00 -.330E+01 0.803E+00 -.252E-03 -.508E-03 0.225E-03
0.174E+01 0.441E+02 -.264E+02 -.139E+01 -.466E+02 0.281E+02 -.371E+00 0.252E+01 -.180E+01 0.152E-04 -.133E-03 0.950E-04
0.358E+02 0.228E+02 0.326E+02 -.377E+02 -.232E+02 -.345E+02 0.203E+01 0.478E+00 0.223E+01 -.478E-04 -.180E-04 -.573E-04
-.256E+02 0.208E+02 0.426E+02 0.266E+02 -.218E+02 -.454E+02 -.103E+01 0.107E+01 0.281E+01 0.346E-04 -.741E-04 -.676E-04
-.407E+02 0.132E+02 -.268E+02 0.429E+02 -.136E+02 0.290E+02 -.218E+01 0.416E+00 -.225E+01 0.743E-04 0.800E-05 0.580E-04
0.369E+02 -.459E+01 -.362E+02 -.394E+02 0.445E+01 0.379E+02 0.256E+01 0.176E+00 -.177E+01 -.230E-04 -.785E-05 0.413E-06
-.223E+02 -.277E+02 -.374E+02 0.246E+02 0.292E+02 0.389E+02 -.233E+01 -.145E+01 -.150E+01 0.176E-05 0.605E-04 0.119E-04
0.161E+02 -.335E+02 -.277E+01 -.184E+02 0.351E+02 0.380E+01 0.243E+01 -.162E+01 -.102E+01 -.433E-04 0.498E-04 0.490E-04
-.817E+01 -.170E+02 0.411E+02 0.844E+01 0.174E+02 -.442E+02 -.260E+00 -.391E+00 0.305E+01 -.964E-05 0.670E-04 -.308E-04
-.327E+02 -.238E+02 -.110E+02 0.353E+02 0.248E+02 0.124E+02 -.259E+01 -.944E+00 -.139E+01 -.499E-04 -.480E-05 0.656E-05
0.359E+02 -.973E+02 0.135E+02 -.381E+02 0.105E+03 -.142E+02 0.229E+01 -.787E+01 0.808E+00 0.149E-03 -.428E-03 0.441E-04
-----------------------------------------------------------------------------------------------
-.488E+01 -.349E+02 -.120E+02 0.284E-13 0.284E-13 -.107E-13 0.490E+01 0.348E+02 0.120E+02 -.117E-02 -.882E-03 0.472E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69280 2.60750 4.90383 -0.008632 0.019262 0.071267
5.64945 5.05539 4.41751 0.080314 -0.153504 -0.019433
2.81140 3.53707 6.65935 -0.080075 0.182446 0.000005
1.99655 5.74756 5.48095 -0.041517 0.124827 0.011159
3.26498 2.32620 5.66460 -0.015505 -0.264007 -0.235290
6.03192 3.46091 4.51014 -0.153358 0.206195 0.025798
2.31758 5.07830 6.95938 0.007401 -0.236940 0.008114
5.90434 6.64364 4.06704 -0.051931 -0.076493 -0.007084
3.43852 1.11312 6.52231 -0.025611 0.088323 -0.088381
2.24996 2.08908 4.57483 0.124755 0.098117 0.281255
6.51519 2.96637 3.19353 -0.010273 0.021881 -0.032333
7.06088 3.26659 5.56749 0.025890 0.009851 0.030842
1.08905 5.00530 7.81044 0.097556 0.041387 -0.061828
3.42500 5.78184 7.67278 -0.060377 0.033105 -0.041704
4.73533 7.43151 4.56123 0.062979 -0.022882 0.003215
6.03371 6.83167 2.58996 0.012508 -0.006393 0.027143
7.15645 7.10404 4.73803 -0.009450 0.047146 -0.005313
1.72773 6.67909 5.41719 0.045326 -0.112322 0.032566
-----------------------------------------------------------------------------------
total drift: 0.014490 -0.008558 -0.011880
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3419446931 eV
energy without entropy= -90.3673574507 energy(sigma->0) = -90.35041561
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.219
2 1.231 2.979 0.004 4.214
3 1.233 2.982 0.004 4.219
4 1.243 2.948 0.010 4.202
5 0.667 0.949 0.311 1.927
6 0.668 0.955 0.310 1.934
7 0.672 0.954 0.298 1.924
8 0.686 0.975 0.204 1.865
9 0.151 0.001 0.000 0.152
10 0.150 0.001 0.000 0.150
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.15 15.74 1.15 26.03
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 156.373
User time (sec): 155.494
System time (sec): 0.880
Elapsed time (sec): 156.555
Maximum memory used (kb): 894104.
Average memory used (kb): N/A
Minor page faults: 174741
Major page faults: 0
Voluntary context switches: 2521