iterations/neb0_image04_iter63_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:25:01
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.228 0.483- 5 1.65 6 1.65
2 0.521 0.479 0.402- 6 1.64 8 1.66
3 0.328 0.366 0.670- 7 1.63 5 1.65
4 0.339 0.609 0.577- 18 0.96 7 1.66
5 0.330 0.233 0.573- 9 1.48 10 1.49 3 1.65 1 1.65
6 0.587 0.333 0.438- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.278 0.518 0.701- 14 1.48 13 1.49 3 1.63 4 1.66
8 0.523 0.645 0.405- 16 1.46 17 1.49 15 1.51 2 1.66
9 0.331 0.117 0.665- 5 1.48
10 0.213 0.234 0.481- 5 1.49
11 0.653 0.274 0.318- 6 1.49
12 0.685 0.349 0.551- 6 1.50
13 0.129 0.528 0.702- 7 1.49
14 0.338 0.563 0.829- 7 1.48
15 0.396 0.725 0.395- 8 1.51
16 0.582 0.684 0.276- 8 1.46
17 0.602 0.693 0.521- 8 1.49
18 0.307 0.694 0.543- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467812870 0.227560020 0.482634800
0.520724070 0.478634810 0.401735840
0.328469150 0.366097460 0.670483150
0.338777440 0.609222380 0.576849010
0.330482460 0.233204440 0.573423010
0.586508420 0.333374960 0.438118300
0.277851120 0.518207770 0.701335310
0.523167300 0.644895100 0.404549900
0.330833630 0.116906140 0.665094110
0.212796940 0.233674470 0.481319030
0.652922830 0.274045940 0.318144890
0.684829830 0.349171210 0.550747380
0.129358660 0.527932130 0.702181080
0.338340770 0.563352090 0.829075370
0.395948330 0.725360300 0.394904940
0.581583710 0.683765460 0.276199310
0.602268340 0.693080900 0.520887970
0.307410270 0.694032390 0.543374600
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)
0.46781287 0.22756002 0.48263480
0.52072407 0.47863481 0.40173584
0.32846915 0.36609746 0.67048315
0.33877744 0.60922238 0.57684901
0.33048246 0.23320444 0.57342301
0.58650842 0.33337496 0.43811830
0.27785112 0.51820777 0.70133531
0.52316730 0.64489510 0.40454990
0.33083363 0.11690614 0.66509411
0.21279694 0.23367447 0.48131903
0.65292283 0.27404594 0.31814489
0.68482983 0.34917121 0.55074738
0.12935866 0.52793213 0.70218108
0.33834077 0.56335209 0.82907537
0.39594833 0.72536030 0.39490494
0.58158371 0.68376546 0.27619931
0.60226834 0.69308090 0.52088797
0.30741027 0.69403239 0.54337460
position of ions in cartesian coordinates (Angst):
4.67812870 2.27560020 4.82634800
5.20724070 4.78634810 4.01735840
3.28469150 3.66097460 6.70483150
3.38777440 6.09222380 5.76849010
3.30482460 2.33204440 5.73423010
5.86508420 3.33374960 4.38118300
2.77851120 5.18207770 7.01335310
5.23167300 6.44895100 4.04549900
3.30833630 1.16906140 6.65094110
2.12796940 2.33674470 4.81319030
6.52922830 2.74045940 3.18144890
6.84829830 3.49171210 5.50747380
1.29358660 5.27932130 7.02181080
3.38340770 5.63352090 8.29075370
3.95948330 7.25360300 3.94904940
5.81583710 6.83765460 2.76199310
6.02268340 6.93080900 5.20887970
3.07410270 6.94032390 5.43374600
--------------------------------------------------------------------------------------------------------
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 1344
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 : 632
total energy-change (2. order) : 0.3707912E+03 (-0.1431442E+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 = 1054.67718646
-Hartree energ DENC = -2847.48090488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26772507
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01158884
eigenvalues EBANDS = -269.38601219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.79122361 eV
energy without entropy = 370.80281245 energy(sigma->0) = 370.79508656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3663579E+03 (-0.3538183E+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 = 1054.67718646
-Hartree energ DENC = -2847.48090488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26772507
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00324824
eigenvalues EBANDS = -635.75879009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.43328279 eV
energy without entropy = 4.43003455 energy(sigma->0) = 4.43220004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.9972162E+02 (-0.9939404E+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 = 1054.67718646
-Hartree energ DENC = -2847.48090488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26772507
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02682139
eigenvalues EBANDS = -735.50398255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.28833651 eV
energy without entropy = -95.31515790 energy(sigma->0) = -95.29727697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4421697E+01 (-0.4411746E+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 = 1054.67718646
-Hartree energ DENC = -2847.48090488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26772507
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03783115
eigenvalues EBANDS = -739.93668972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.71003393 eV
energy without entropy = -99.74786508 energy(sigma->0) = -99.72264431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8570238E-01 (-0.8566137E-01)
number of electron 50.0000133 magnetization
augmentation part 2.6733250 magnetization
Broyden mixing:
rms(total) = 0.22154E+01 rms(broyden)= 0.22144E+01
rms(prec ) = 0.27235E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.67718646
-Hartree energ DENC = -2847.48090488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26772507
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03741428
eigenvalues EBANDS = -740.02197523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.79573631 eV
energy without entropy = -99.83315059 energy(sigma->0) = -99.80820773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8494167E+01 (-0.3002409E+01)
number of electron 50.0000109 magnetization
augmentation part 2.1197100 magnetization
Broyden mixing:
rms(total) = 0.11582E+01 rms(broyden)= 0.11578E+01
rms(prec ) = 0.12940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
1.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.67718646
-Hartree energ DENC = -2949.74004641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90052132
PAW double counting = 3094.39919524 -3032.80273368
entropy T*S EENTRO = 0.02848963
eigenvalues EBANDS = -634.39933332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30156957 eV
energy without entropy = -91.33005919 energy(sigma->0) = -91.31106611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8448020E+00 (-0.1758029E+00)
number of electron 50.0000106 magnetization
augmentation part 2.0307671 magnetization
Broyden mixing:
rms(total) = 0.47964E+00 rms(broyden)= 0.47958E+00
rms(prec ) = 0.58860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
1.1292 1.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.67718646
-Hartree energ DENC = -2976.60229048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.99787278
PAW double counting = 4709.19699982 -4647.72690377
entropy T*S EENTRO = 0.02827851
eigenvalues EBANDS = -608.66306207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45676755 eV
energy without entropy = -90.48504607 energy(sigma->0) = -90.46619372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3977913E+00 (-0.5547610E-01)
number of electron 50.0000107 magnetization
augmentation part 2.0525358 magnetization
Broyden mixing:
rms(total) = 0.16584E+00 rms(broyden)= 0.16583E+00
rms(prec ) = 0.23105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
2.1784 1.1080 1.1080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.67718646
-Hartree energ DENC = -2992.10688322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.23577498
PAW double counting = 5415.96228011 -5354.49680626
entropy T*S EENTRO = 0.02625313
eigenvalues EBANDS = -593.99193264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05897624 eV
energy without entropy = -90.08522937 energy(sigma->0) = -90.06772728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9549378E-01 (-0.1363386E-01)
number of electron 50.0000107 magnetization
augmentation part 2.0560328 magnetization
Broyden mixing:
rms(total) = 0.44738E-01 rms(broyden)= 0.44713E-01
rms(prec ) = 0.92870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5171
2.3775 1.1085 1.1085 1.4741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.67718646
-Hartree energ DENC = -3008.38042567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24030496
PAW double counting = 5695.56697311 -5634.15489982
entropy T*S EENTRO = 0.02029606
eigenvalues EBANDS = -578.56806876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96348246 eV
energy without entropy = -89.98377852 energy(sigma->0) = -89.97024781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1049969E-01 (-0.5669046E-02)
number of electron 50.0000107 magnetization
augmentation part 2.0445485 magnetization
Broyden mixing:
rms(total) = 0.34953E-01 rms(broyden)= 0.34936E-01
rms(prec ) = 0.60800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5774
2.3085 2.3085 0.9490 1.1605 1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.67718646
-Hartree energ DENC = -3017.82543720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62475394
PAW double counting = 5726.55415048 -5665.15666904
entropy T*S EENTRO = 0.01615454
eigenvalues EBANDS = -569.47827313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95298276 eV
energy without entropy = -89.96913730 energy(sigma->0) = -89.95836761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3720580E-02 (-0.1484010E-02)
number of electron 50.0000107 magnetization
augmentation part 2.0514347 magnetization
Broyden mixing:
rms(total) = 0.14853E-01 rms(broyden)= 0.14846E-01
rms(prec ) = 0.34673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5551
2.5923 2.1688 0.9527 1.2806 1.1682 1.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.67718646
-Hartree energ DENC = -3018.86050814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53476185
PAW double counting = 5653.99836222 -5592.55255648
entropy T*S EENTRO = 0.01592769
eigenvalues EBANDS = -568.40502814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95670334 eV
energy without entropy = -89.97263104 energy(sigma->0) = -89.96201257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1355513E-02 (-0.4375721E-03)
number of electron 50.0000107 magnetization
augmentation part 2.0515678 magnetization
Broyden mixing:
rms(total) = 0.13362E-01 rms(broyden)= 0.13359E-01
rms(prec ) = 0.24827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5871
2.7108 2.7108 0.9347 1.2174 1.2174 1.1593 1.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.67718646
-Hartree energ DENC = -3021.91639443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64339896
PAW double counting = 5667.65352460 -5606.20474491
entropy T*S EENTRO = 0.01541693
eigenvalues EBANDS = -565.46159766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95805886 eV
energy without entropy = -89.97347579 energy(sigma->0) = -89.96319783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3834881E-02 (-0.3244152E-03)
number of electron 50.0000107 magnetization
augmentation part 2.0484763 magnetization
Broyden mixing:
rms(total) = 0.77400E-02 rms(broyden)= 0.77363E-02
rms(prec ) = 0.14805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7427
3.9150 2.5163 2.2606 0.9471 1.0935 1.0935 1.0578 1.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.67718646
-Hartree energ DENC = -3023.49394567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65952847
PAW double counting = 5662.43939409 -5600.98873512
entropy T*S EENTRO = 0.01470599
eigenvalues EBANDS = -563.90517917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96189374 eV
energy without entropy = -89.97659973 energy(sigma->0) = -89.96679573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3553103E-02 (-0.1307790E-03)
number of electron 50.0000107 magnetization
augmentation part 2.0483580 magnetization
Broyden mixing:
rms(total) = 0.66111E-02 rms(broyden)= 0.66095E-02
rms(prec ) = 0.98547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7170
4.4905 2.5312 2.2830 1.1632 1.1632 1.0650 0.9080 0.9246 0.9246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.67718646
-Hartree energ DENC = -3024.75982721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68753009
PAW double counting = 5671.46518962 -5610.01156972
entropy T*S EENTRO = 0.01461406
eigenvalues EBANDS = -562.67372135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96544684 eV
energy without entropy = -89.98006090 energy(sigma->0) = -89.97031819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1770973E-02 (-0.3420794E-04)
number of electron 50.0000107 magnetization
augmentation part 2.0484212 magnetization
Broyden mixing:
rms(total) = 0.31125E-02 rms(broyden)= 0.31117E-02
rms(prec ) = 0.56646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8032
5.4817 2.6812 2.1685 1.4668 1.0790 1.0790 1.1437 1.1437 0.9301 0.8586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.67718646
-Hartree energ DENC = -3024.94991190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68610341
PAW double counting = 5667.33294208 -5605.88055711
entropy T*S EENTRO = 0.01471595
eigenvalues EBANDS = -562.48284790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96721781 eV
energy without entropy = -89.98193376 energy(sigma->0) = -89.97212313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1944401E-02 (-0.4457962E-04)
number of electron 50.0000107 magnetization
augmentation part 2.0494460 magnetization
Broyden mixing:
rms(total) = 0.27055E-02 rms(broyden)= 0.27033E-02
rms(prec ) = 0.40566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8777
6.0657 3.0009 2.4874 1.8685 1.0238 1.0238 1.1404 1.1404 1.0879 0.9077
0.9077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.67718646
-Hartree energ DENC = -3024.91194921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67315388
PAW double counting = 5664.40077887 -5602.94707272
entropy T*S EENTRO = 0.01481179
eigenvalues EBANDS = -562.51122248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96916221 eV
energy without entropy = -89.98397400 energy(sigma->0) = -89.97409948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.9915591E-03 (-0.8229106E-05)
number of electron 50.0000107 magnetization
augmentation part 2.0495358 magnetization
Broyden mixing:
rms(total) = 0.23811E-02 rms(broyden)= 0.23810E-02
rms(prec ) = 0.30794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9069
6.5015 3.1574 2.4502 2.2307 1.1061 1.1061 1.3053 1.1412 1.1412 0.9475
0.9475 0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.67718646
-Hartree energ DENC = -3024.95680392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67198301
PAW double counting = 5665.37053903 -5603.91746327
entropy T*S EENTRO = 0.01480083
eigenvalues EBANDS = -562.46554711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97015377 eV
energy without entropy = -89.98495461 energy(sigma->0) = -89.97508738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4239431E-03 (-0.1210281E-04)
number of electron 50.0000107 magnetization
augmentation part 2.0493104 magnetization
Broyden mixing:
rms(total) = 0.91963E-03 rms(broyden)= 0.91802E-03
rms(prec ) = 0.12304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9320
6.9910 3.7193 2.4855 2.3114 1.4465 1.1109 1.1109 1.0694 1.0694 1.0137
1.0137 0.8872 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.67718646
-Hartree energ DENC = -3024.94075689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67044778
PAW double counting = 5666.56592910 -5605.11295159
entropy T*S EENTRO = 0.01474394
eigenvalues EBANDS = -562.48032772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97057772 eV
energy without entropy = -89.98532165 energy(sigma->0) = -89.97549236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1137850E-03 (-0.1084540E-05)
number of electron 50.0000107 magnetization
augmentation part 2.0492377 magnetization
Broyden mixing:
rms(total) = 0.59749E-03 rms(broyden)= 0.59736E-03
rms(prec ) = 0.79789E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9661
7.4719 3.8916 2.5949 2.3186 1.7154 1.1516 1.1516 1.1413 1.1413 1.0773
1.0773 1.0232 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.67718646
-Hartree energ DENC = -3024.94238901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67046452
PAW double counting = 5667.24093143 -5605.78815655
entropy T*S EENTRO = 0.01475709
eigenvalues EBANDS = -562.47863665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97069150 eV
energy without entropy = -89.98544859 energy(sigma->0) = -89.97561053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.8588593E-04 (-0.1392558E-05)
number of electron 50.0000107 magnetization
augmentation part 2.0490875 magnetization
Broyden mixing:
rms(total) = 0.34577E-03 rms(broyden)= 0.34539E-03
rms(prec ) = 0.46139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9968
7.6712 4.5227 2.7070 2.3489 2.1615 1.1239 1.1239 1.3700 1.0094 1.0094
1.1019 1.1019 0.9011 0.8999 0.8999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.67718646
-Hartree energ DENC = -3024.95364723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67145436
PAW double counting = 5667.88890247 -5606.43629467
entropy T*S EENTRO = 0.01476497
eigenvalues EBANDS = -562.46829495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97077739 eV
energy without entropy = -89.98554235 energy(sigma->0) = -89.97569904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.3784428E-04 (-0.4418959E-06)
number of electron 50.0000107 magnetization
augmentation part 2.0490889 magnetization
Broyden mixing:
rms(total) = 0.29382E-03 rms(broyden)= 0.29378E-03
rms(prec ) = 0.36365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9905
7.7904 4.7280 2.7850 2.6019 2.0746 1.5621 1.1478 1.1478 1.0898 1.0898
1.1129 1.1129 0.9104 0.9104 0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.67718646
-Hartree energ DENC = -3024.94641528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67121326
PAW double counting = 5667.67404541 -5606.22133823
entropy T*S EENTRO = 0.01476758
eigenvalues EBANDS = -562.47542562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97081523 eV
energy without entropy = -89.98558281 energy(sigma->0) = -89.97573776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1334909E-04 (-0.2404283E-06)
number of electron 50.0000107 magnetization
augmentation part 2.0491456 magnetization
Broyden mixing:
rms(total) = 0.10445E-03 rms(broyden)= 0.10432E-03
rms(prec ) = 0.13364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9672
7.8060 4.8381 2.8945 2.6029 1.8610 1.7816 1.1056 1.1056 1.0725 1.0725
1.2105 1.2105 1.0741 1.0000 1.0000 0.9039 0.9039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.67718646
-Hartree energ DENC = -3024.93620149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67066434
PAW double counting = 5667.18632811 -5605.73344242
entropy T*S EENTRO = 0.01476768
eigenvalues EBANDS = -562.48528246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97082858 eV
energy without entropy = -89.98559626 energy(sigma->0) = -89.97575114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.3546408E-05 (-0.1189392E-06)
number of electron 50.0000107 magnetization
augmentation part 2.0491456 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1054.67718646
-Hartree energ DENC = -3024.93139428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67039150
PAW double counting = 5666.95660018 -5605.50361631
entropy T*S EENTRO = 0.01476430
eigenvalues EBANDS = -562.48991517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97083213 eV
energy without entropy = -89.98559642 energy(sigma->0) = -89.97575356
--------------------------------------------------------------------------------------------------------
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 -79.5804 2 -79.4563 3 -79.7805 4 -79.9074 5 -93.1415
6 -93.0079 7 -93.1867 8 -92.5805 9 -39.6794 10 -39.6808
11 -39.5041 12 -39.4621 13 -39.8242 14 -39.7392 15 -39.5071
16 -39.2237 17 -39.5338 18 -44.2490
E-fermi : -5.6038 XC(G=0): -2.6166 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4550 2.00000
2 -23.9779 2.00000
3 -23.6379 2.00000
4 -23.2268 2.00000
5 -14.1923 2.00000
6 -13.3744 2.00000
7 -12.8065 2.00000
8 -11.5219 2.00000
9 -10.4897 2.00000
10 -10.0938 2.00000
11 -9.4122 2.00000
12 -9.2965 2.00000
13 -8.8948 2.00000
14 -8.8481 2.00000
15 -8.3069 2.00000
16 -8.1826 2.00000
17 -7.9307 2.00000
18 -7.2882 2.00000
19 -7.2392 2.00000
20 -6.9615 2.00000
21 -6.8543 2.00000
22 -6.2471 2.00005
23 -6.1998 2.00021
24 -6.0280 2.01060
25 -5.7678 1.98998
26 -0.0081 0.00000
27 0.2565 0.00000
28 0.3679 0.00000
29 0.6536 0.00000
30 0.8744 0.00000
31 1.1968 0.00000
32 1.3158 0.00000
33 1.5143 0.00000
34 1.6045 0.00000
35 1.7113 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4555 2.00000
2 -23.9785 2.00000
3 -23.6384 2.00000
4 -23.2273 2.00000
5 -14.1925 2.00000
6 -13.3749 2.00000
7 -12.8068 2.00000
8 -11.5226 2.00000
9 -10.4884 2.00000
10 -10.0949 2.00000
11 -9.4140 2.00000
12 -9.2968 2.00000
13 -8.8945 2.00000
14 -8.8480 2.00000
15 -8.3072 2.00000
16 -8.1834 2.00000
17 -7.9317 2.00000
18 -7.2887 2.00000
19 -7.2403 2.00000
20 -6.9637 2.00000
21 -6.8553 2.00000
22 -6.2484 2.00005
23 -6.1972 2.00022
24 -6.0295 2.01032
25 -5.7708 1.99692
26 0.1976 0.00000
27 0.2462 0.00000
28 0.3960 0.00000
29 0.6344 0.00000
30 0.7477 0.00000
31 0.9694 0.00000
32 1.2443 0.00000
33 1.4190 0.00000
34 1.5918 0.00000
35 1.7170 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4555 2.00000
2 -23.9783 2.00000
3 -23.6384 2.00000
4 -23.2274 2.00000
5 -14.1918 2.00000
6 -13.3748 2.00000
7 -12.8088 2.00000
8 -11.5222 2.00000
9 -10.4855 2.00000
10 -10.0945 2.00000
11 -9.4124 2.00000
12 -9.3056 2.00000
13 -8.8940 2.00000
14 -8.8471 2.00000
15 -8.3074 2.00000
16 -8.1857 2.00000
17 -7.9312 2.00000
18 -7.2905 2.00000
19 -7.2345 2.00000
20 -6.9608 2.00000
21 -6.8515 2.00000
22 -6.2430 2.00006
23 -6.2012 2.00020
24 -6.0373 2.00897
25 -5.7646 1.98214
26 -0.0062 0.00000
27 0.2987 0.00000
28 0.3436 0.00000
29 0.6620 0.00000
30 0.9766 0.00000
31 1.0269 0.00000
32 1.2057 0.00000
33 1.5531 0.00000
34 1.5977 0.00000
35 1.6463 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4556 2.00000
2 -23.9783 2.00000
3 -23.6384 2.00000
4 -23.2273 2.00000
5 -14.1926 2.00000
6 -13.3746 2.00000
7 -12.8070 2.00000
8 -11.5226 2.00000
9 -10.4894 2.00000
10 -10.0943 2.00000
11 -9.4129 2.00000
12 -9.2966 2.00000
13 -8.8958 2.00000
14 -8.8487 2.00000
15 -8.3066 2.00000
16 -8.1837 2.00000
17 -7.9320 2.00000
18 -7.2884 2.00000
19 -7.2405 2.00000
20 -6.9623 2.00000
21 -6.8541 2.00000
22 -6.2482 2.00005
23 -6.2014 2.00020
24 -6.0274 2.01071
25 -5.7690 1.99290
26 0.1015 0.00000
27 0.2422 0.00000
28 0.3983 0.00000
29 0.6047 0.00000
30 0.8045 0.00000
31 1.1761 0.00000
32 1.2768 0.00000
33 1.4576 0.00000
34 1.5687 0.00000
35 1.7083 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4554 2.00000
2 -23.9785 2.00000
3 -23.6383 2.00000
4 -23.2273 2.00000
5 -14.1918 2.00000
6 -13.3748 2.00000
7 -12.8088 2.00000
8 -11.5224 2.00000
9 -10.4840 2.00000
10 -10.0951 2.00000
11 -9.4138 2.00000
12 -9.3052 2.00000
13 -8.8931 2.00000
14 -8.8463 2.00000
15 -8.3071 2.00000
16 -8.1860 2.00000
17 -7.9318 2.00000
18 -7.2900 2.00000
19 -7.2344 2.00000
20 -6.9625 2.00000
21 -6.8517 2.00000
22 -6.2436 2.00006
23 -6.1980 2.00022
24 -6.0383 2.00881
25 -5.7670 1.98807
26 0.1263 0.00000
27 0.3277 0.00000
28 0.4151 0.00000
29 0.5937 0.00000
30 0.8006 0.00000
31 1.1337 0.00000
32 1.1738 0.00000
33 1.3631 0.00000
34 1.4590 0.00000
35 1.6348 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4554 2.00000
2 -23.9784 2.00000
3 -23.6385 2.00000
4 -23.2273 2.00000
5 -14.1918 2.00000
6 -13.3747 2.00000
7 -12.8088 2.00000
8 -11.5223 2.00000
9 -10.4850 2.00000
10 -10.0946 2.00000
11 -9.4127 2.00000
12 -9.3051 2.00000
13 -8.8946 2.00000
14 -8.8471 2.00000
15 -8.3064 2.00000
16 -8.1864 2.00000
17 -7.9316 2.00000
18 -7.2898 2.00000
19 -7.2348 2.00000
20 -6.9611 2.00000
21 -6.8506 2.00000
22 -6.2435 2.00006
23 -6.2021 2.00020
24 -6.0361 2.00916
25 -5.7651 1.98357
26 0.0358 0.00000
27 0.2587 0.00000
28 0.4516 0.00000
29 0.6861 0.00000
30 0.9105 0.00000
31 1.0579 0.00000
32 1.2767 0.00000
33 1.3997 0.00000
34 1.5199 0.00000
35 1.5580 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4556 2.00000
2 -23.9783 2.00000
3 -23.6383 2.00000
4 -23.2274 2.00000
5 -14.1926 2.00000
6 -13.3748 2.00000
7 -12.8069 2.00000
8 -11.5227 2.00000
9 -10.4879 2.00000
10 -10.0949 2.00000
11 -9.4144 2.00000
12 -9.2964 2.00000
13 -8.8950 2.00000
14 -8.8480 2.00000
15 -8.3065 2.00000
16 -8.1843 2.00000
17 -7.9322 2.00000
18 -7.2881 2.00000
19 -7.2405 2.00000
20 -6.9637 2.00000
21 -6.8543 2.00000
22 -6.2489 2.00005
23 -6.1979 2.00022
24 -6.0283 2.01054
25 -5.7714 1.99825
26 0.2288 0.00000
27 0.2565 0.00000
28 0.4748 0.00000
29 0.6389 0.00000
30 0.8007 0.00000
31 0.9644 0.00000
32 1.2111 0.00000
33 1.3646 0.00000
34 1.5658 0.00000
35 1.6587 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4551 2.00000
2 -23.9779 2.00000
3 -23.6380 2.00000
4 -23.2270 2.00000
5 -14.1916 2.00000
6 -13.3745 2.00000
7 -12.8084 2.00000
8 -11.5222 2.00000
9 -10.4833 2.00000
10 -10.0948 2.00000
11 -9.4137 2.00000
12 -9.3047 2.00000
13 -8.8935 2.00000
14 -8.8461 2.00000
15 -8.3059 2.00000
16 -8.1864 2.00000
17 -7.9318 2.00000
18 -7.2889 2.00000
19 -7.2341 2.00000
20 -6.9618 2.00000
21 -6.8503 2.00000
22 -6.2436 2.00006
23 -6.1983 2.00022
24 -6.0367 2.00906
25 -5.7669 1.98789
26 0.1497 0.00000
27 0.2914 0.00000
28 0.4744 0.00000
29 0.6189 0.00000
30 0.9073 0.00000
31 1.1557 0.00000
32 1.2553 0.00000
33 1.3472 0.00000
34 1.4006 0.00000
35 1.6707 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
13.660 -16.736 -0.051 -0.022 0.010 0.064 0.028 -0.012
-16.736 20.534 0.065 0.029 -0.012 -0.082 -0.036 0.015
-0.051 0.065 -10.240 0.013 -0.039 12.648 -0.017 0.052
-0.022 0.029 0.013 -10.233 0.061 -0.017 12.638 -0.081
0.010 -0.012 -0.039 0.061 -10.313 0.052 -0.081 12.744
0.064 -0.082 12.648 -0.017 0.052 -15.540 0.023 -0.070
0.028 -0.036 -0.017 12.638 -0.081 0.023 -15.527 0.109
-0.012 0.015 0.052 -0.081 12.744 -0.070 0.109 -15.670
total augmentation occupancy for first ion, spin component: 1
2.995 0.564 0.179 0.076 -0.033 0.072 0.031 -0.013
0.564 0.139 0.168 0.073 -0.031 0.034 0.014 -0.006
0.179 0.168 2.281 -0.030 0.076 0.294 -0.019 0.054
0.076 0.073 -0.030 2.285 -0.114 -0.019 0.287 -0.083
-0.033 -0.031 0.076 -0.114 2.424 0.054 -0.083 0.393
0.072 0.034 0.294 -0.019 0.054 0.043 -0.006 0.015
0.031 0.014 -0.019 0.287 -0.083 -0.006 0.042 -0.023
-0.013 -0.006 0.054 -0.083 0.393 0.015 -0.023 0.072
------------------------ 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 -67.66499 1243.91489 -121.57484 -67.83689 -96.52756 -684.54608
Hartree 708.86943 1621.39129 694.68580 -37.74705 -52.39737 -489.15734
E(xc) -204.47641 -203.48769 -204.54862 -0.06718 -0.22390 -0.50246
Local -1230.18473 -3405.89416 -1168.52786 98.33669 140.23360 1161.68770
n-local 15.04328 15.65341 16.49422 -1.43377 0.34016 0.92113
augment 7.96595 5.91995 8.08874 0.62900 0.44455 0.35016
Kinetic 760.60760 711.45171 766.28720 9.01227 7.18609 9.58939
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3068096 -3.5175439 -1.5623198 0.8930668 -0.9444297 -1.6574941
in kB -3.6959180 -5.6357292 -2.5031133 1.4308514 -1.5131438 -2.6555995
external PRESSURE = -3.9449202 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
-----------------------------------------------------------------------------------------------
-.467E+02 0.202E+03 0.677E+02 0.506E+02 -.223E+03 -.769E+02 -.398E+01 0.211E+02 0.929E+01 -.595E-04 -.436E-03 -.864E-04
-.503E+02 -.370E+02 0.141E+03 0.374E+02 0.344E+02 -.149E+03 0.127E+02 0.297E+01 0.792E+01 0.169E-03 0.156E-03 -.233E-03
0.476E+02 0.701E+02 -.168E+03 -.375E+02 -.753E+02 0.181E+03 -.102E+02 0.509E+01 -.128E+02 -.462E-03 0.672E-04 0.653E-04
0.461E+02 -.135E+03 -.922E+01 -.224E+02 0.117E+03 -.718E+00 -.237E+02 0.177E+02 0.104E+02 -.838E-03 0.958E-03 0.424E-03
0.116E+03 0.142E+03 -.114E+02 -.118E+03 -.145E+03 0.114E+02 0.230E+01 0.262E+01 -.102E+00 -.706E-04 -.363E-03 -.207E-03
-.173E+03 0.609E+02 0.424E+02 0.176E+03 -.613E+02 -.424E+02 -.343E+01 0.461E+00 0.864E-01 0.167E-04 -.785E-04 -.102E-03
0.110E+03 -.655E+02 -.150E+03 -.112E+03 0.673E+02 0.152E+03 0.192E+01 -.151E+01 -.228E+01 -.594E-03 -.882E-04 0.857E-03
-.532E+02 -.143E+03 0.569E+02 0.567E+02 0.149E+03 -.596E+02 -.360E+01 -.577E+01 0.263E+01 0.137E-03 0.256E-03 -.255E-03
0.945E+01 0.423E+02 -.295E+02 -.945E+01 -.450E+02 0.315E+02 -.284E-01 0.250E+01 -.202E+01 -.296E-04 -.590E-04 -.311E-04
0.456E+02 0.162E+02 0.265E+02 -.481E+02 -.161E+02 -.284E+02 0.245E+01 -.324E-02 0.195E+01 -.179E-04 -.329E-04 -.260E-05
-.326E+02 0.219E+02 0.388E+02 0.339E+02 -.231E+02 -.413E+02 -.140E+01 0.126E+01 0.252E+01 0.317E-04 -.398E-04 -.204E-04
-.462E+02 0.380E+01 -.277E+02 0.481E+02 -.348E+01 0.299E+02 -.201E+01 -.314E+00 -.230E+01 0.521E-04 -.106E-04 -.830E-05
0.507E+02 -.889E+01 -.142E+02 -.539E+02 0.906E+01 0.143E+02 0.315E+01 -.207E+00 -.981E-02 0.833E-05 0.144E-04 0.427E-04
-.696E+01 -.187E+02 -.488E+02 0.826E+01 0.197E+02 0.517E+02 -.133E+01 -.994E+00 -.275E+01 -.617E-04 0.286E-04 0.260E-04
0.208E+02 -.372E+02 0.253E+02 -.231E+02 0.386E+02 -.259E+02 0.235E+01 -.162E+01 0.347E+00 0.205E-04 0.118E-03 -.598E-04
-.207E+02 -.232E+02 0.393E+02 0.225E+02 0.242E+02 -.426E+02 -.120E+01 -.879E+00 0.286E+01 0.337E-05 0.531E-04 -.151E-04
-.348E+02 -.287E+02 -.225E+02 0.365E+02 0.298E+02 0.250E+02 -.165E+01 -.101E+01 -.246E+01 0.525E-05 0.624E-04 -.357E-04
0.433E+02 -.952E+02 0.273E+02 -.462E+02 0.103E+03 -.303E+02 0.257E+01 -.748E+01 0.316E+01 -.275E-03 0.763E-03 -.256E-03
-----------------------------------------------------------------------------------------------
0.251E+02 -.339E+02 -.165E+02 0.853E-13 0.128E-12 -.142E-13 -.250E+02 0.339E+02 0.164E+02 -.196E-02 0.137E-02 0.103E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67813 2.27560 4.82635 -0.059363 0.162317 0.108446
5.20724 4.78635 4.01736 -0.133433 0.308033 -0.083930
3.28469 3.66097 6.70483 -0.073524 -0.061203 0.071671
3.38777 6.09222 5.76849 -0.009502 -0.397949 0.488183
3.30482 2.33204 5.73423 0.072838 0.014804 -0.035285
5.86508 3.33375 4.38118 0.125162 -0.010368 0.025712
2.77851 5.18208 7.01335 0.072815 0.200179 -0.185654
5.23167 6.44895 4.04550 -0.134872 -0.115071 -0.021875
3.30834 1.16906 6.65094 -0.031676 -0.152936 -0.028818
2.12797 2.33674 4.81319 0.040020 0.012522 0.084212
6.52923 2.74046 3.18145 -0.084301 0.083397 0.075292
6.84830 3.49171 5.50747 -0.145167 -0.002679 -0.123297
1.29359 5.27932 7.02181 -0.064041 -0.043714 0.053993
3.38341 5.63352 8.29075 -0.035248 -0.085052 0.097841
3.95948 7.25360 3.94905 0.127389 -0.191456 -0.197646
5.81584 6.83765 2.76199 0.597735 0.084478 -0.437861
6.02268 6.93081 5.20888 0.060752 0.041594 -0.027696
3.07410 6.94032 5.43375 -0.325583 0.153105 0.136712
-----------------------------------------------------------------------------------
total drift: 0.014596 0.022453 -0.010034
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9708321274 eV
energy without entropy= -89.9855964226 energy(sigma->0) = -89.97575356
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.963 0.006 4.208
2 1.231 2.974 0.004 4.210
3 1.234 2.981 0.005 4.219
4 1.243 2.968 0.009 4.220
5 0.672 0.954 0.303 1.930
6 0.669 0.950 0.305 1.924
7 0.674 0.963 0.302 1.938
8 0.681 0.962 0.208 1.850
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.154
16 0.156 0.001 0.000 0.157
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
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): 162.234
User time (sec): 161.334
System time (sec): 0.900
Elapsed time (sec): 162.365
Maximum memory used (kb): 894644.
Average memory used (kb): N/A
Minor page faults: 155379
Major page faults: 0
Voluntary context switches: 4090