iterations/neb0_image05_iter209_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 06:14:46
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 0.474 0.246 0.489- 6 1.63 5 1.64
2 0.561 0.500 0.501- 8 1.65 6 1.65
3 0.279 0.364 0.638- 5 1.63 7 1.65
4 0.183 0.598 0.527- 18 1.01 7 1.66
5 0.328 0.228 0.561- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.603 0.344 0.468- 12 1.48 11 1.48 1 1.63 2 1.65
7 0.242 0.523 0.662- 14 1.50 13 1.52 3 1.65 4 1.66
8 0.567 0.655 0.445- 17 1.49 15 1.51 16 1.51 2 1.65
9 0.339 0.119 0.661- 5 1.48
10 0.227 0.190 0.458- 5 1.49
11 0.645 0.337 0.326- 6 1.48
12 0.710 0.305 0.562- 6 1.48
13 0.134 0.522 0.768- 7 1.52
14 0.367 0.596 0.701- 7 1.50
15 0.481 0.732 0.542- 8 1.51
16 0.507 0.663 0.307- 8 1.51
17 0.707 0.706 0.437- 8 1.49
18 0.256 0.646 0.477- 4 1.01
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)
0.474372370 0.245707670 0.489274400
0.560750970 0.499748120 0.501370950
0.279080210 0.363844780 0.637606630
0.182876520 0.597660210 0.526736170
0.327536490 0.227886040 0.561064400
0.602870030 0.343562980 0.467931350
0.242171190 0.522954710 0.662247830
0.567250020 0.654563460 0.444724590
0.338524360 0.119364690 0.661342300
0.226925500 0.189792330 0.457806210
0.645473060 0.337285070 0.326247480
0.710061490 0.305141760 0.562208060
0.133856450 0.522423750 0.768449370
0.367050280 0.596070640 0.701312560
0.481430380 0.731770130 0.541629670
0.506780620 0.662619230 0.306704520
0.706863980 0.706086900 0.437093500
0.256212090 0.646035520 0.477308190
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)
0.47437237 0.24570767 0.48927440
0.56075097 0.49974812 0.50137095
0.27908021 0.36384478 0.63760663
0.18287652 0.59766021 0.52673617
0.32753649 0.22788604 0.56106440
0.60287003 0.34356298 0.46793135
0.24217119 0.52295471 0.66224783
0.56725002 0.65456346 0.44472459
0.33852436 0.11936469 0.66134230
0.22692550 0.18979233 0.45780621
0.64547306 0.33728507 0.32624748
0.71006149 0.30514176 0.56220806
0.13385645 0.52242375 0.76844937
0.36705028 0.59607064 0.70131256
0.48143038 0.73177013 0.54162967
0.50678062 0.66261923 0.30670452
0.70686398 0.70608690 0.43709350
0.25621209 0.64603552 0.47730819
position of ions in cartesian coordinates (Angst):
4.74372370 2.45707670 4.89274400
5.60750970 4.99748120 5.01370950
2.79080210 3.63844780 6.37606630
1.82876520 5.97660210 5.26736170
3.27536490 2.27886040 5.61064400
6.02870030 3.43562980 4.67931350
2.42171190 5.22954710 6.62247830
5.67250020 6.54563460 4.44724590
3.38524360 1.19364690 6.61342300
2.26925500 1.89792330 4.57806210
6.45473060 3.37285070 3.26247480
7.10061490 3.05141760 5.62208060
1.33856450 5.22423750 7.68449370
3.67050280 5.96070640 7.01312560
4.81430380 7.31770130 5.41629670
5.06780620 6.62619230 3.06704520
7.06863980 7.06086900 4.37093500
2.56212090 6.46035520 4.77308190
--------------------------------------------------------------------------------------------------------
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 1350
Maximum index for augmentation-charges 4061 (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) : 0.3671409E+03 (-0.1429061E+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 = 930.98555938
-Hartree energ DENC = -2727.77718224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86171776
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00403807
eigenvalues EBANDS = -268.64994859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.14092623 eV
energy without entropy = 367.14496430 energy(sigma->0) = 367.14227226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3636431E+03 (-0.3505295E+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 = 930.98555938
-Hartree energ DENC = -2727.77718224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86171776
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00682176
eigenvalues EBANDS = -632.30386194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.49787272 eV
energy without entropy = 3.49105096 energy(sigma->0) = 3.49559880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9892144E+02 (-0.9859452E+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 = 930.98555938
-Hartree energ DENC = -2727.77718224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86171776
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02642705
eigenvalues EBANDS = -731.24490304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.42356310 eV
energy without entropy = -95.44999015 energy(sigma->0) = -95.43237212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4459893E+01 (-0.4449503E+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 = 930.98555938
-Hartree energ DENC = -2727.77718224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86171776
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02928061
eigenvalues EBANDS = -735.70764956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.88345606 eV
energy without entropy = -99.91273666 energy(sigma->0) = -99.89321626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8813345E-01 (-0.8809342E-01)
number of electron 50.0000049 magnetization
augmentation part 2.6553976 magnetization
Broyden mixing:
rms(total) = 0.22057E+01 rms(broyden)= 0.22046E+01
rms(prec ) = 0.27125E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.98555938
-Hartree energ DENC = -2727.77718224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86171776
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02920819
eigenvalues EBANDS = -735.79571060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.97158951 eV
energy without entropy = -100.00079770 energy(sigma->0) = -99.98132557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8457298E+01 (-0.3054434E+01)
number of electron 50.0000041 magnetization
augmentation part 2.0917382 magnetization
Broyden mixing:
rms(total) = 0.11616E+01 rms(broyden)= 0.11613E+01
rms(prec ) = 0.12943E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1635
1.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.98555938
-Hartree energ DENC = -2829.41784568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54026126
PAW double counting = 3091.20867454 -3029.58895646
entropy T*S EENTRO = 0.03013106
eigenvalues EBANDS = -630.90726692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.51429164 eV
energy without entropy = -91.54442270 energy(sigma->0) = -91.52433532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7988120E+00 (-0.1753581E+00)
number of electron 50.0000038 magnetization
augmentation part 2.0097934 magnetization
Broyden mixing:
rms(total) = 0.48088E+00 rms(broyden)= 0.48082E+00
rms(prec ) = 0.58624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
1.1280 1.3979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.98555938
-Hartree energ DENC = -2854.66275173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.55885279
PAW double counting = 4679.29237211 -4617.75968496
entropy T*S EENTRO = 0.02708511
eigenvalues EBANDS = -606.79206349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71547960 eV
energy without entropy = -90.74256471 energy(sigma->0) = -90.72450797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3720630E+00 (-0.5362716E-01)
number of electron 50.0000038 magnetization
augmentation part 2.0327766 magnetization
Broyden mixing:
rms(total) = 0.16651E+00 rms(broyden)= 0.16650E+00
rms(prec ) = 0.22712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.2094 1.0946 1.0946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.98555938
-Hartree energ DENC = -2869.76867079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.78874219
PAW double counting = 5393.19478888 -5331.66667341
entropy T*S EENTRO = 0.02406998
eigenvalues EBANDS = -592.53638403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34341659 eV
energy without entropy = -90.36748658 energy(sigma->0) = -90.35143992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8428075E-01 (-0.1364056E-01)
number of electron 50.0000039 magnetization
augmentation part 2.0350782 magnetization
Broyden mixing:
rms(total) = 0.44182E-01 rms(broyden)= 0.44158E-01
rms(prec ) = 0.86540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4863
2.3303 1.1041 1.1041 1.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.98555938
-Hartree energ DENC = -2885.67651031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.80328513
PAW double counting = 5708.13211238 -5646.66399066
entropy T*S EENTRO = 0.02415112
eigenvalues EBANDS = -577.49889407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25913585 eV
energy without entropy = -90.28328697 energy(sigma->0) = -90.26718622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6814403E-02 (-0.3852698E-02)
number of electron 50.0000038 magnetization
augmentation part 2.0252220 magnetization
Broyden mixing:
rms(total) = 0.30221E-01 rms(broyden)= 0.30204E-01
rms(prec ) = 0.54849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5201
2.2262 2.2262 0.9197 1.1142 1.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.98555938
-Hartree energ DENC = -2893.63200390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12879152
PAW double counting = 5736.62845892 -5675.17083967
entropy T*S EENTRO = 0.02565034
eigenvalues EBANDS = -569.85308922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25232144 eV
energy without entropy = -90.27797178 energy(sigma->0) = -90.26087156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2867265E-02 (-0.5863778E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0268185 magnetization
Broyden mixing:
rms(total) = 0.14856E-01 rms(broyden)= 0.14851E-01
rms(prec ) = 0.35004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5212
2.6007 2.0798 1.0475 1.0475 1.1760 1.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.98555938
-Hartree energ DENC = -2895.29962525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11691219
PAW double counting = 5693.16361355 -5631.67668705
entropy T*S EENTRO = 0.02627648
eigenvalues EBANDS = -568.20638919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25518871 eV
energy without entropy = -90.28146519 energy(sigma->0) = -90.26394754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2373406E-02 (-0.5086174E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0298260 magnetization
Broyden mixing:
rms(total) = 0.10571E-01 rms(broyden)= 0.10561E-01
rms(prec ) = 0.23254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5450
2.7157 2.6130 0.9719 1.1424 1.1424 1.1148 1.1148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.98555938
-Hartree energ DENC = -2897.77174209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18657414
PAW double counting = 5688.38843777 -5626.89067740
entropy T*S EENTRO = 0.02632850
eigenvalues EBANDS = -565.81719360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25756212 eV
energy without entropy = -90.28389061 energy(sigma->0) = -90.26633828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.3190177E-02 (-0.1105742E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0297484 magnetization
Broyden mixing:
rms(total) = 0.76296E-02 rms(broyden)= 0.76289E-02
rms(prec ) = 0.14847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7095
3.7099 2.5716 2.0814 0.9249 1.0749 1.0749 1.1191 1.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.98555938
-Hartree energ DENC = -2899.13079309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18332638
PAW double counting = 5666.69600888 -5605.19162168
entropy T*S EENTRO = 0.02655754
eigenvalues EBANDS = -564.46494091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26075229 eV
energy without entropy = -90.28730983 energy(sigma->0) = -90.26960480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3363720E-02 (-0.1203310E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0285053 magnetization
Broyden mixing:
rms(total) = 0.46122E-02 rms(broyden)= 0.46097E-02
rms(prec ) = 0.82298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7889
4.6331 2.6466 2.3439 1.1618 1.1618 0.9222 1.0830 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.98555938
-Hartree energ DENC = -2900.57674662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21537720
PAW double counting = 5678.70040101 -5617.19672587
entropy T*S EENTRO = 0.02661509
eigenvalues EBANDS = -563.05374740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26411601 eV
energy without entropy = -90.29073110 energy(sigma->0) = -90.27298771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2907721E-02 (-0.5803668E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0277007 magnetization
Broyden mixing:
rms(total) = 0.33989E-02 rms(broyden)= 0.33969E-02
rms(prec ) = 0.51230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8344
5.4440 2.7710 2.2774 1.7072 1.1042 1.1042 1.0786 1.0786 0.8894 0.8894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.98555938
-Hartree energ DENC = -2901.07993962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22249789
PAW double counting = 5680.72289668 -5619.22195350
entropy T*S EENTRO = 0.02651267
eigenvalues EBANDS = -562.55774843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26702373 eV
energy without entropy = -90.29353641 energy(sigma->0) = -90.27586129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1125563E-02 (-0.3035150E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0287352 magnetization
Broyden mixing:
rms(total) = 0.31036E-02 rms(broyden)= 0.31021E-02
rms(prec ) = 0.42988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8571
6.0116 2.9878 2.4348 1.8278 1.0151 1.0151 1.1101 1.1101 1.0021 1.0021
0.9108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.98555938
-Hartree energ DENC = -2901.00391824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20958341
PAW double counting = 5676.85979490 -5615.35524979
entropy T*S EENTRO = 0.02649618
eigenvalues EBANDS = -562.62556632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26814930 eV
energy without entropy = -90.29464547 energy(sigma->0) = -90.27698136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.5906440E-03 (-0.1566709E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0289970 magnetization
Broyden mixing:
rms(total) = 0.15064E-02 rms(broyden)= 0.15050E-02
rms(prec ) = 0.21951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7727
6.1276 2.8765 2.3186 1.9773 1.0313 1.0313 1.0806 1.0806 1.0171 1.0171
0.9751 0.7391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.98555938
-Hartree energ DENC = -2901.03133475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20874641
PAW double counting = 5678.42067840 -5616.91596302
entropy T*S EENTRO = 0.02653594
eigenvalues EBANDS = -562.59811348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26873994 eV
energy without entropy = -90.29527588 energy(sigma->0) = -90.27758525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2338286E-03 (-0.7527836E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0286196 magnetization
Broyden mixing:
rms(total) = 0.14152E-02 rms(broyden)= 0.14143E-02
rms(prec ) = 0.19459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9046
6.9032 3.5208 2.6348 2.2264 1.6468 1.0758 1.0758 1.0645 1.0645 0.9236
0.8474 0.8881 0.8881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.98555938
-Hartree energ DENC = -2901.02202549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20844695
PAW double counting = 5678.69903722 -5617.19465786
entropy T*S EENTRO = 0.02654293
eigenvalues EBANDS = -562.60702809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26897377 eV
energy without entropy = -90.29551670 energy(sigma->0) = -90.27782141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.2441751E-03 (-0.2996792E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0285560 magnetization
Broyden mixing:
rms(total) = 0.10729E-02 rms(broyden)= 0.10726E-02
rms(prec ) = 0.13820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8964
7.3328 3.7649 2.6544 2.1813 1.7200 1.0549 1.0549 1.0897 1.0897 0.9319
0.9113 0.9113 0.9260 0.9260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.98555938
-Hartree energ DENC = -2901.03453582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20852192
PAW double counting = 5679.32636382 -5617.82194868
entropy T*S EENTRO = 0.02653590
eigenvalues EBANDS = -562.59486566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26921794 eV
energy without entropy = -90.29575385 energy(sigma->0) = -90.27806324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.5106549E-04 (-0.1673847E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0285767 magnetization
Broyden mixing:
rms(total) = 0.31241E-03 rms(broyden)= 0.31117E-03
rms(prec ) = 0.44769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8552
7.3994 3.7713 2.6075 2.2027 1.4495 1.4495 0.9541 0.9541 1.0954 1.0954
1.0995 1.0995 0.9084 0.9084 0.8332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.98555938
-Hartree energ DENC = -2901.03173862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20856911
PAW double counting = 5678.98426537 -5617.48003586
entropy T*S EENTRO = 0.02652980
eigenvalues EBANDS = -562.59756938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26926901 eV
energy without entropy = -90.29579881 energy(sigma->0) = -90.27811228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.3408258E-04 (-0.6714303E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0285661 magnetization
Broyden mixing:
rms(total) = 0.26463E-03 rms(broyden)= 0.26431E-03
rms(prec ) = 0.37202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9104
7.8238 4.2546 2.6602 2.6602 1.7232 1.7232 0.9357 0.9357 1.0706 1.0706
1.0875 1.0875 0.9083 0.9083 0.8582 0.8582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.98555938
-Hartree energ DENC = -2901.02296294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20813678
PAW double counting = 5678.69007032 -5617.18592546
entropy T*S EENTRO = 0.02652995
eigenvalues EBANDS = -562.60586232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26930309 eV
energy without entropy = -90.29583304 energy(sigma->0) = -90.27814641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.2040084E-04 (-0.2736669E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0285879 magnetization
Broyden mixing:
rms(total) = 0.25253E-03 rms(broyden)= 0.25249E-03
rms(prec ) = 0.32807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8990
7.8145 4.6454 2.8932 2.5197 1.9234 1.4445 1.0829 1.0829 0.9948 0.9948
1.0908 1.0908 0.9975 0.9975 0.9018 0.9018 0.9060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.98555938
-Hartree energ DENC = -2901.01457977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20778092
PAW double counting = 5678.51205793 -5617.00788837
entropy T*S EENTRO = 0.02652997
eigenvalues EBANDS = -562.61393475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26932349 eV
energy without entropy = -90.29585347 energy(sigma->0) = -90.27816682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3398306E-05 (-0.8185150E-07)
number of electron 50.0000038 magnetization
augmentation part 2.0285879 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 930.98555938
-Hartree energ DENC = -2901.01987568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20814706
PAW double counting = 5678.71711584 -5617.21301720
entropy T*S EENTRO = 0.02653217
eigenvalues EBANDS = -562.60893965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26932689 eV
energy without entropy = -90.29585906 energy(sigma->0) = -90.27817095
--------------------------------------------------------------------------------------------------------
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 -79.8356 2 -79.7258 3 -79.5529 4 -79.5541 5 -93.1389
6 -93.1830 7 -92.8798 8 -92.9281 9 -39.6929 10 -39.7005
11 -39.7898 12 -39.7934 13 -39.3095 14 -39.3483 15 -39.8553
16 -39.7735 17 -39.9486 18 -43.4964
E-fermi : -5.8011 XC(G=0): -2.6385 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2281 2.00000
2 -23.9077 2.00000
3 -23.6362 2.00000
4 -23.3174 2.00000
5 -14.0947 2.00000
6 -13.3722 2.00000
7 -12.4452 2.00000
8 -11.4240 2.00000
9 -10.5843 2.00000
10 -9.7264 2.00000
11 -9.6869 2.00000
12 -9.3131 2.00000
13 -8.8811 2.00000
14 -8.7569 2.00000
15 -8.4273 2.00000
16 -8.0604 2.00000
17 -7.8997 2.00000
18 -7.7901 2.00000
19 -7.2145 2.00000
20 -6.9278 2.00000
21 -6.6904 2.00000
22 -6.5989 2.00000
23 -6.3063 2.00206
24 -6.0572 2.07003
25 -5.9432 1.92693
26 -0.1700 0.00000
27 0.0681 0.00000
28 0.3356 0.00000
29 0.5893 0.00000
30 0.7099 0.00000
31 1.3093 0.00000
32 1.3973 0.00000
33 1.5320 0.00000
34 1.5748 0.00000
35 1.8439 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2286 2.00000
2 -23.9081 2.00000
3 -23.6366 2.00000
4 -23.3179 2.00000
5 -14.0948 2.00000
6 -13.3726 2.00000
7 -12.4458 2.00000
8 -11.4236 2.00000
9 -10.5854 2.00000
10 -9.7255 2.00000
11 -9.6862 2.00000
12 -9.3138 2.00000
13 -8.8841 2.00000
14 -8.7577 2.00000
15 -8.4281 2.00000
16 -8.0638 2.00000
17 -7.8969 2.00000
18 -7.7879 2.00000
19 -7.2170 2.00000
20 -6.9299 2.00000
21 -6.6925 2.00000
22 -6.5989 2.00000
23 -6.3072 2.00202
24 -6.0573 2.07002
25 -5.9459 1.93582
26 -0.0724 0.00000
27 0.2255 0.00000
28 0.3287 0.00000
29 0.5477 0.00000
30 0.7929 0.00000
31 0.9663 0.00000
32 1.2291 0.00000
33 1.4204 0.00000
34 1.5971 0.00000
35 1.7013 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2285 2.00000
2 -23.9082 2.00000
3 -23.6368 2.00000
4 -23.3178 2.00000
5 -14.0944 2.00000
6 -13.3728 2.00000
7 -12.4467 2.00000
8 -11.4246 2.00000
9 -10.5805 2.00000
10 -9.7267 2.00000
11 -9.6925 2.00000
12 -9.3129 2.00000
13 -8.8783 2.00000
14 -8.7581 2.00000
15 -8.4299 2.00000
16 -8.0674 2.00000
17 -7.8966 2.00000
18 -7.7901 2.00000
19 -7.2153 2.00000
20 -6.9254 2.00000
21 -6.6922 2.00000
22 -6.5993 2.00000
23 -6.3092 2.00193
24 -6.0551 2.07032
25 -5.9415 1.92085
26 -0.1332 0.00000
27 0.0964 0.00000
28 0.5285 0.00000
29 0.5865 0.00000
30 0.6145 0.00000
31 1.0534 0.00000
32 1.3241 0.00000
33 1.4041 0.00000
34 1.5334 0.00000
35 1.7680 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2286 2.00000
2 -23.9082 2.00000
3 -23.6367 2.00000
4 -23.3178 2.00000
5 -14.0949 2.00000
6 -13.3724 2.00000
7 -12.4456 2.00000
8 -11.4245 2.00000
9 -10.5845 2.00000
10 -9.7268 2.00000
11 -9.6872 2.00000
12 -9.3137 2.00000
13 -8.8816 2.00000
14 -8.7573 2.00000
15 -8.4279 2.00000
16 -8.0610 2.00000
17 -7.9005 2.00000
18 -7.7905 2.00000
19 -7.2149 2.00000
20 -6.9289 2.00000
21 -6.6908 2.00000
22 -6.5995 2.00000
23 -6.3073 2.00201
24 -6.0576 2.06998
25 -5.9444 1.93074
26 -0.1751 0.00000
27 0.0770 0.00000
28 0.5195 0.00000
29 0.6288 0.00000
30 0.7428 0.00000
31 0.9418 0.00000
32 1.3253 0.00000
33 1.5037 0.00000
34 1.6554 0.00000
35 1.6776 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2285 2.00000
2 -23.9082 2.00000
3 -23.6367 2.00000
4 -23.3178 2.00000
5 -14.0944 2.00000
6 -13.3728 2.00000
7 -12.4470 2.00000
8 -11.4235 2.00000
9 -10.5812 2.00000
10 -9.7255 2.00000
11 -9.6914 2.00000
12 -9.3131 2.00000
13 -8.8810 2.00000
14 -8.7583 2.00000
15 -8.4300 2.00000
16 -8.0703 2.00000
17 -7.8930 2.00000
18 -7.7876 2.00000
19 -7.2171 2.00000
20 -6.9265 2.00000
21 -6.6937 2.00000
22 -6.5985 2.00000
23 -6.3098 2.00191
24 -6.0543 2.07042
25 -5.9431 1.92658
26 -0.0158 0.00000
27 0.1947 0.00000
28 0.4303 0.00000
29 0.6488 0.00000
30 0.7424 0.00000
31 0.9889 0.00000
32 1.2200 0.00000
33 1.2713 0.00000
34 1.4348 0.00000
35 1.4571 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2286 2.00000
2 -23.9081 2.00000
3 -23.6367 2.00000
4 -23.3178 2.00000
5 -14.0944 2.00000
6 -13.3727 2.00000
7 -12.4467 2.00000
8 -11.4246 2.00000
9 -10.5804 2.00000
10 -9.7268 2.00000
11 -9.6925 2.00000
12 -9.3130 2.00000
13 -8.8783 2.00000
14 -8.7579 2.00000
15 -8.4300 2.00000
16 -8.0673 2.00000
17 -7.8966 2.00000
18 -7.7901 2.00000
19 -7.2150 2.00000
20 -6.9257 2.00000
21 -6.6919 2.00000
22 -6.5992 2.00000
23 -6.3096 2.00191
24 -6.0547 2.07038
25 -5.9415 1.92113
26 -0.1419 0.00000
27 0.1029 0.00000
28 0.5354 0.00000
29 0.7336 0.00000
30 0.8215 0.00000
31 1.0437 0.00000
32 1.0830 0.00000
33 1.2866 0.00000
34 1.4313 0.00000
35 1.5813 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2285 2.00000
2 -23.9081 2.00000
3 -23.6366 2.00000
4 -23.3180 2.00000
5 -14.0949 2.00000
6 -13.3726 2.00000
7 -12.4458 2.00000
8 -11.4236 2.00000
9 -10.5852 2.00000
10 -9.7255 2.00000
11 -9.6864 2.00000
12 -9.3139 2.00000
13 -8.8841 2.00000
14 -8.7576 2.00000
15 -8.4282 2.00000
16 -8.0637 2.00000
17 -7.8967 2.00000
18 -7.7879 2.00000
19 -7.2166 2.00000
20 -6.9305 2.00000
21 -6.6924 2.00000
22 -6.5986 2.00000
23 -6.3080 2.00199
24 -6.0565 2.07013
25 -5.9457 1.93524
26 -0.0754 0.00000
27 0.1858 0.00000
28 0.4625 0.00000
29 0.6047 0.00000
30 0.8947 0.00000
31 1.0093 0.00000
32 1.0868 0.00000
33 1.3021 0.00000
34 1.5186 0.00000
35 1.6234 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2282 2.00000
2 -23.9076 2.00000
3 -23.6363 2.00000
4 -23.3175 2.00000
5 -14.0942 2.00000
6 -13.3726 2.00000
7 -12.4467 2.00000
8 -11.4230 2.00000
9 -10.5808 2.00000
10 -9.7252 2.00000
11 -9.6911 2.00000
12 -9.3129 2.00000
13 -8.8807 2.00000
14 -8.7579 2.00000
15 -8.4298 2.00000
16 -8.0699 2.00000
17 -7.8925 2.00000
18 -7.7870 2.00000
19 -7.2162 2.00000
20 -6.9263 2.00000
21 -6.6928 2.00000
22 -6.5976 2.00000
23 -6.3097 2.00191
24 -6.0531 2.07055
25 -5.9427 1.92514
26 -0.0163 0.00000
27 0.1692 0.00000
28 0.4570 0.00000
29 0.7700 0.00000
30 0.9292 0.00000
31 1.0222 0.00000
32 1.1196 0.00000
33 1.2423 0.00000
34 1.2810 0.00000
35 1.5520 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
13.703 -16.791 -0.039 -0.023 0.006 0.049 0.029 -0.008
-16.791 20.606 0.050 0.029 -0.008 -0.063 -0.037 0.010
-0.039 0.050 -10.286 0.011 -0.052 12.712 -0.014 0.070
-0.023 0.029 0.011 -10.267 0.045 -0.014 12.685 -0.061
0.006 -0.008 -0.052 0.045 -10.381 0.070 -0.061 12.839
0.049 -0.063 12.712 -0.014 0.070 -15.629 0.019 -0.094
0.029 -0.037 -0.014 12.685 -0.061 0.019 -15.594 0.082
-0.008 0.010 0.070 -0.061 12.839 -0.094 0.082 -15.800
total augmentation occupancy for first ion, spin component: 1
3.021 0.578 0.140 0.081 -0.020 0.056 0.033 -0.008
0.578 0.141 0.127 0.075 -0.021 0.025 0.015 -0.004
0.140 0.127 2.292 -0.023 0.110 0.293 -0.014 0.072
0.081 0.075 -0.023 2.263 -0.092 -0.014 0.268 -0.063
-0.020 -0.021 0.110 -0.092 2.482 0.072 -0.063 0.423
0.056 0.025 0.293 -0.014 0.072 0.042 -0.005 0.020
0.033 0.015 -0.014 0.268 -0.063 -0.005 0.037 -0.017
-0.008 -0.004 0.072 -0.063 0.423 0.020 -0.017 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 596.18573 1023.26399 -688.46623 -43.08997 -90.85386 -421.17538
Hartree 1268.24017 1446.23929 186.54240 -42.84373 -49.29574 -287.75180
E(xc) -203.88418 -203.25404 -204.24035 0.04438 -0.09499 -0.37544
Local -2443.63240 -3024.16396 -90.88543 90.56687 132.88684 693.74026
n-local 17.40720 16.20154 17.27213 1.16462 -1.72435 -0.32956
augment 7.13760 6.58371 7.76686 -0.44806 0.59447 0.75802
Kinetic 746.86614 724.04065 760.97489 -5.84263 8.35534 16.10540
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1466813 -3.5557606 -3.5026783 -0.4485274 -0.1322822 0.9715083
in kB -6.6437188 -5.6969590 -5.6119117 -0.7186204 -0.2119395 1.5565286
external PRESSURE = -5.9841965 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
-----------------------------------------------------------------------------------------------
-.513E+02 0.177E+03 0.791E+02 0.537E+02 -.193E+03 -.885E+02 -.268E+01 0.159E+02 0.937E+01 0.198E-03 -.625E-03 -.180E-03
-.830E+02 -.713E+02 -.280E+02 0.737E+02 0.709E+02 0.460E+02 0.939E+01 0.211E+00 -.180E+02 0.594E-04 -.823E-04 0.332E-04
0.900E+02 0.652E+02 -.130E+03 -.931E+02 -.684E+02 0.141E+03 0.315E+01 0.315E+01 -.112E+02 -.132E-03 -.444E-03 0.613E-03
0.165E+03 -.110E+03 0.855E+02 -.203E+03 0.107E+03 -.932E+02 0.391E+02 0.341E+01 0.700E+01 -.255E-03 -.888E-04 0.879E-04
0.843E+02 0.155E+03 -.339E+01 -.866E+02 -.158E+03 0.391E+01 0.212E+01 0.313E+01 -.406E+00 0.224E-03 -.649E-04 0.224E-03
-.159E+03 0.624E+02 0.560E+02 0.162E+03 -.629E+02 -.572E+02 -.325E+01 0.102E+01 0.116E+01 -.458E-04 -.530E-03 -.436E-04
0.416E+02 -.735E+02 -.144E+03 -.408E+02 0.768E+02 0.146E+03 -.841E+00 -.351E+01 -.144E+01 -.812E-04 -.142E-03 0.101E-03
-.467E+02 -.145E+03 0.602E+02 0.464E+02 0.148E+03 -.613E+02 -.552E-01 -.239E+01 0.105E+01 -.384E-04 0.318E-03 -.123E-03
0.422E+01 0.412E+02 -.320E+02 -.394E+01 -.437E+02 0.343E+02 -.221E+00 0.235E+01 -.217E+01 0.664E-05 -.883E-04 0.112E-03
0.357E+02 0.257E+02 0.310E+02 -.378E+02 -.264E+02 -.332E+02 0.215E+01 0.812E+00 0.216E+01 0.691E-05 -.438E-04 -.124E-04
-.254E+02 0.102E+02 0.480E+02 0.264E+02 -.105E+02 -.512E+02 -.916E+00 0.126E+00 0.308E+01 0.111E-04 -.547E-04 -.681E-04
-.426E+02 0.182E+02 -.235E+02 0.451E+02 -.191E+02 0.256E+02 -.235E+01 0.822E+00 -.208E+01 0.343E-04 -.114E-04 0.444E-04
0.327E+02 -.698E+01 -.416E+02 -.345E+02 0.705E+01 0.432E+02 0.216E+01 0.298E-01 -.213E+01 -.424E-04 -.162E-04 0.791E-04
-.219E+02 -.299E+02 -.359E+02 0.242E+02 0.312E+02 0.368E+02 -.259E+01 -.151E+01 -.788E+00 0.211E-04 0.661E-04 0.893E-04
0.497E+01 -.369E+02 -.171E+02 -.642E+01 0.384E+02 0.188E+02 0.170E+01 -.151E+01 -.200E+01 -.605E-04 0.123E-03 0.536E-04
0.637E+01 -.169E+02 0.434E+02 -.748E+01 0.171E+02 -.460E+02 0.118E+01 -.166E+00 0.276E+01 -.315E-04 0.515E-04 -.845E-04
-.355E+02 -.244E+02 0.776E+01 0.384E+02 0.255E+02 -.784E+01 -.294E+01 -.108E+01 0.181E+00 0.812E-05 0.196E-04 -.274E-04
-.399E+02 -.576E+02 0.543E+02 0.438E+02 0.605E+02 -.574E+02 -.509E+01 -.356E+01 0.369E+01 -.615E-04 -.965E-05 0.548E-04
-----------------------------------------------------------------------------------------------
-.400E+02 -.173E+02 0.978E+01 -.711E-14 -.135E-12 0.142E-13 0.400E+02 0.173E+02 -.976E+01 -.179E-03 -.162E-02 0.954E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74372 2.45708 4.89274 -0.221278 -0.127286 -0.018966
5.60751 4.99748 5.01371 0.151844 -0.160327 -0.095485
2.79080 3.63845 6.37607 -0.020252 0.015339 -0.093404
1.82877 5.97660 5.26736 1.098988 0.691825 -0.788181
3.27536 2.27886 5.61064 -0.202862 0.141038 0.120453
6.02870 3.43563 4.67931 0.044879 0.499817 0.003384
2.42171 5.22955 6.62248 -0.075242 -0.192334 0.600494
5.67250 6.54563 4.44725 -0.364196 0.022917 -0.029681
3.38524 1.19365 6.61342 0.063078 -0.068680 0.113257
2.26926 1.89792 4.57806 0.074150 0.069440 -0.073733
6.45473 3.37285 3.26247 0.069013 -0.128929 -0.143319
7.10061 3.05142 5.62208 0.124599 -0.109383 0.067652
1.33856 5.22424 7.68449 0.358223 0.095459 -0.450664
3.67050 5.96071 7.01313 -0.204130 -0.181451 0.130475
4.81430 7.31770 5.41630 0.240327 0.078932 -0.264835
5.06781 6.62619 3.06705 0.068467 -0.015461 0.193203
7.06864 7.06087 4.37094 -0.004277 0.024580 0.101284
2.56212 6.46036 4.77308 -1.201329 -0.655497 0.628067
-----------------------------------------------------------------------------------
total drift: -0.002459 0.007599 0.020436
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2693268907 eV
energy without entropy= -90.2958590560 energy(sigma->0) = -90.27817095
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.979 0.005 4.220
2 1.236 2.968 0.005 4.209
3 1.232 2.981 0.004 4.217
4 1.251 2.915 0.010 4.175
5 0.670 0.957 0.311 1.938
6 0.674 0.965 0.310 1.949
7 0.672 0.948 0.292 1.912
8 0.687 0.973 0.201 1.860
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.149 0.001 0.000 0.149
14 0.151 0.001 0.000 0.152
15 0.149 0.001 0.000 0.150
16 0.149 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.144 0.005 0.000 0.149
--------------------------------------------------
tot 9.16 15.70 1.14 25.99
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): 161.585
User time (sec): 160.745
System time (sec): 0.840
Elapsed time (sec): 161.742
Maximum memory used (kb): 893260.
Average memory used (kb): N/A
Minor page faults: 157512
Major page faults: 0
Voluntary context switches: 3281