iterations/neb0_image05_iter294_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 10:13:32
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 0.283 0.494- 5 1.63 6 1.64
2 0.614 0.505 0.529- 6 1.65 8 1.65
3 0.245 0.366 0.619- 5 1.64 7 1.64
4 0.184 0.614 0.515- 18 0.97 7 1.66
5 0.325 0.237 0.559- 10 1.49 9 1.49 1 1.63 3 1.64
6 0.617 0.349 0.475- 12 1.49 11 1.49 1 1.64 2 1.65
7 0.227 0.527 0.649- 14 1.48 13 1.50 3 1.64 4 1.66
8 0.578 0.654 0.467- 16 1.49 15 1.50 17 1.52 2 1.65
9 0.347 0.139 0.669- 5 1.49
10 0.244 0.178 0.449- 5 1.49
11 0.649 0.348 0.329- 6 1.49
12 0.715 0.273 0.556- 6 1.49
13 0.120 0.555 0.749- 7 1.50
14 0.361 0.566 0.700- 7 1.48
15 0.549 0.748 0.580- 8 1.50
16 0.461 0.646 0.376- 8 1.49
17 0.698 0.703 0.388- 8 1.52
18 0.206 0.580 0.427- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.468092380 0.282509920 0.493778070
0.614098750 0.505316630 0.528563020
0.245087490 0.366470830 0.619205520
0.183876610 0.614223210 0.515203250
0.325352180 0.237029550 0.559161530
0.617168250 0.349299780 0.475001990
0.227483690 0.527216440 0.649075870
0.578037660 0.654139040 0.466979760
0.347084420 0.138523250 0.669283350
0.243901170 0.178476270 0.449446590
0.648937930 0.347552170 0.329126160
0.715457330 0.273426430 0.556486290
0.119753670 0.554661990 0.749170750
0.360999820 0.566469110 0.699538600
0.549483350 0.747746440 0.580418520
0.460535810 0.645788910 0.376242140
0.698436180 0.703239590 0.387809200
0.206299400 0.580428600 0.426567640
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)
0.46809238 0.28250992 0.49377807
0.61409875 0.50531663 0.52856302
0.24508749 0.36647083 0.61920552
0.18387661 0.61422321 0.51520325
0.32535218 0.23702955 0.55916153
0.61716825 0.34929978 0.47500199
0.22748369 0.52721644 0.64907587
0.57803766 0.65413904 0.46697976
0.34708442 0.13852325 0.66928335
0.24390117 0.17847627 0.44944659
0.64893793 0.34755217 0.32912616
0.71545733 0.27342643 0.55648629
0.11975367 0.55466199 0.74917075
0.36099982 0.56646911 0.69953860
0.54948335 0.74774644 0.58041852
0.46053581 0.64578891 0.37624214
0.69843618 0.70323959 0.38780920
0.20629940 0.58042860 0.42656764
position of ions in cartesian coordinates (Angst):
4.68092380 2.82509920 4.93778070
6.14098750 5.05316630 5.28563020
2.45087490 3.66470830 6.19205520
1.83876610 6.14223210 5.15203250
3.25352180 2.37029550 5.59161530
6.17168250 3.49299780 4.75001990
2.27483690 5.27216440 6.49075870
5.78037660 6.54139040 4.66979760
3.47084420 1.38523250 6.69283350
2.43901170 1.78476270 4.49446590
6.48937930 3.47552170 3.29126160
7.15457330 2.73426430 5.56486290
1.19753670 5.54661990 7.49170750
3.60999820 5.66469110 6.99538600
5.49483350 7.47746440 5.80418520
4.60535810 6.45788910 3.76242140
6.98436180 7.03239590 3.87809200
2.06299400 5.80428600 4.26567640
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1339
Maximum index for augmentation-charges 4064 (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) : 0.3673771E+03 (-0.1430565E+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 = 899.59610361
-Hartree energ DENC = -2695.05711016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84055857
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02370000
eigenvalues EBANDS = -269.70357560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.37709442 eV
energy without entropy = 367.40079442 energy(sigma->0) = 367.38499442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3626830E+03 (-0.3489831E+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 = 899.59610361
-Hartree energ DENC = -2695.05711016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84055857
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00519143
eigenvalues EBANDS = -632.41550657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.69405488 eV
energy without entropy = 4.68886345 energy(sigma->0) = 4.69232441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9990217E+02 (-0.9955846E+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 = 899.59610361
-Hartree energ DENC = -2695.05711016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84055857
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02692424
eigenvalues EBANDS = -732.33940778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.20811353 eV
energy without entropy = -95.23503776 energy(sigma->0) = -95.21708827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4870684E+01 (-0.4858537E+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 = 899.59610361
-Hartree energ DENC = -2695.05711016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84055857
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03113162
eigenvalues EBANDS = -737.21429942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.07879779 eV
energy without entropy = -100.10992940 energy(sigma->0) = -100.08917499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.9796027E-01 (-0.9791735E-01)
number of electron 49.9999874 magnetization
augmentation part 2.6730484 magnetization
Broyden mixing:
rms(total) = 0.22159E+01 rms(broyden)= 0.22147E+01
rms(prec ) = 0.27270E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.59610361
-Hartree energ DENC = -2695.05711016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84055857
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03088079
eigenvalues EBANDS = -737.31200887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17675806 eV
energy without entropy = -100.20763885 energy(sigma->0) = -100.18705166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8612945E+01 (-0.3105848E+01)
number of electron 49.9999897 magnetization
augmentation part 2.1081512 magnetization
Broyden mixing:
rms(total) = 0.11713E+01 rms(broyden)= 0.11709E+01
rms(prec ) = 0.13052E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1581
1.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.59610361
-Hartree energ DENC = -2797.83116566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58635400
PAW double counting = 3095.48809350 -3033.89638072
entropy T*S EENTRO = 0.02515099
eigenvalues EBANDS = -631.16712013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56381321 eV
energy without entropy = -91.58896420 energy(sigma->0) = -91.57219687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8151352E+00 (-0.1760534E+00)
number of electron 49.9999898 magnetization
augmentation part 2.0252322 magnetization
Broyden mixing:
rms(total) = 0.48300E+00 rms(broyden)= 0.48292E+00
rms(prec ) = 0.59084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2495
1.1174 1.3816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.59610361
-Hartree energ DENC = -2823.23347730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.62315748
PAW double counting = 4698.86931763 -4637.38108503
entropy T*S EENTRO = 0.02595683
eigenvalues EBANDS = -606.88380239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74867797 eV
energy without entropy = -90.77463480 energy(sigma->0) = -90.75733025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3785571E+00 (-0.5153461E-01)
number of electron 49.9999897 magnetization
augmentation part 2.0439904 magnetization
Broyden mixing:
rms(total) = 0.17842E+00 rms(broyden)= 0.17839E+00
rms(prec ) = 0.24115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4392
2.1607 1.0785 1.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.59610361
-Hartree energ DENC = -2838.51346295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.86205094
PAW double counting = 5397.88513479 -5336.40457228
entropy T*S EENTRO = 0.02579850
eigenvalues EBANDS = -592.45632466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37012086 eV
energy without entropy = -90.39591936 energy(sigma->0) = -90.37872036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8669366E-01 (-0.1393302E-01)
number of electron 49.9999896 magnetization
augmentation part 2.0519076 magnetization
Broyden mixing:
rms(total) = 0.54630E-01 rms(broyden)= 0.54542E-01
rms(prec ) = 0.10340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
2.2714 1.1241 1.1241 0.8089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.59610361
-Hartree energ DENC = -2853.27920176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82407090
PAW double counting = 5711.81353039 -5650.38315832
entropy T*S EENTRO = 0.02587625
eigenvalues EBANDS = -578.51579947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28342720 eV
energy without entropy = -90.30930345 energy(sigma->0) = -90.29205262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1122907E-01 (-0.2455972E-02)
number of electron 49.9999897 magnetization
augmentation part 2.0450398 magnetization
Broyden mixing:
rms(total) = 0.32628E-01 rms(broyden)= 0.32592E-01
rms(prec ) = 0.67938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3971
2.2032 1.9521 1.0645 1.0645 0.7011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.59610361
-Hartree energ DENC = -2858.70711222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07968819
PAW double counting = 5746.40341113 -5684.99037918
entropy T*S EENTRO = 0.02526884
eigenvalues EBANDS = -573.31432970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27219813 eV
energy without entropy = -90.29746697 energy(sigma->0) = -90.28062108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1071990E-02 (-0.1609931E-02)
number of electron 49.9999897 magnetization
augmentation part 2.0388980 magnetization
Broyden mixing:
rms(total) = 0.21119E-01 rms(broyden)= 0.21112E-01
rms(prec ) = 0.43185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4604
2.4232 2.4232 1.1452 1.1452 0.9216 0.7039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.59610361
-Hartree energ DENC = -2864.25891423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24982973
PAW double counting = 5721.82732353 -5660.40269749
entropy T*S EENTRO = 0.02522073
eigenvalues EBANDS = -567.94528720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27327012 eV
energy without entropy = -90.29849086 energy(sigma->0) = -90.28167703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3302451E-02 (-0.5761219E-03)
number of electron 49.9999897 magnetization
augmentation part 2.0439093 magnetization
Broyden mixing:
rms(total) = 0.11712E-01 rms(broyden)= 0.11704E-01
rms(prec ) = 0.26355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4219
2.5195 2.5195 1.1777 1.1777 1.0410 0.7921 0.7259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.59610361
-Hartree energ DENC = -2866.09772780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25369357
PAW double counting = 5681.11004382 -5619.65587689
entropy T*S EENTRO = 0.02518085
eigenvalues EBANDS = -566.14314092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27657258 eV
energy without entropy = -90.30175342 energy(sigma->0) = -90.28496619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2533589E-02 (-0.1407741E-03)
number of electron 49.9999897 magnetization
augmentation part 2.0441694 magnetization
Broyden mixing:
rms(total) = 0.10371E-01 rms(broyden)= 0.10367E-01
rms(prec ) = 0.19941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4878
3.0615 2.4745 1.5422 1.1453 1.1453 1.0074 0.7631 0.7631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.59610361
-Hartree energ DENC = -2867.70440110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29441123
PAW double counting = 5679.39522989 -5617.93753091
entropy T*S EENTRO = 0.02521736
eigenvalues EBANDS = -564.58328746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27910616 eV
energy without entropy = -90.30432353 energy(sigma->0) = -90.28751195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 721
total energy-change (2. order) :-0.3862566E-02 (-0.2154743E-03)
number of electron 49.9999897 magnetization
augmentation part 2.0418641 magnetization
Broyden mixing:
rms(total) = 0.53556E-02 rms(broyden)= 0.53475E-02
rms(prec ) = 0.11017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5791
3.9748 2.5443 2.0969 1.1176 1.1176 0.9101 0.8026 0.8239 0.8239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.59610361
-Hartree energ DENC = -2869.51092257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33146494
PAW double counting = 5684.01403307 -5622.55765848
entropy T*S EENTRO = 0.02526279
eigenvalues EBANDS = -562.81640329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28296873 eV
energy without entropy = -90.30823152 energy(sigma->0) = -90.29138966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2527303E-02 (-0.4737688E-04)
number of electron 49.9999897 magnetization
augmentation part 2.0417267 magnetization
Broyden mixing:
rms(total) = 0.42371E-02 rms(broyden)= 0.42353E-02
rms(prec ) = 0.73009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6664
4.7080 2.4907 2.4907 1.0569 1.0569 1.1828 1.1828 1.0093 0.7430 0.7430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.59610361
-Hartree energ DENC = -2870.04803285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32979339
PAW double counting = 5684.02775142 -5622.56958703
entropy T*S EENTRO = 0.02525632
eigenvalues EBANDS = -562.28193209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28549603 eV
energy without entropy = -90.31075235 energy(sigma->0) = -90.29391481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2779972E-02 (-0.7273838E-04)
number of electron 49.9999897 magnetization
augmentation part 2.0427397 magnetization
Broyden mixing:
rms(total) = 0.27491E-02 rms(broyden)= 0.27461E-02
rms(prec ) = 0.43523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7905
6.1228 2.7923 2.1635 1.9666 1.0092 1.0092 1.1073 1.1073 0.9333 0.7418
0.7418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.59610361
-Hartree energ DENC = -2870.26593265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32536677
PAW double counting = 5684.82924175 -5623.37145938
entropy T*S EENTRO = 0.02521586
eigenvalues EBANDS = -562.06196316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28827601 eV
energy without entropy = -90.31349187 energy(sigma->0) = -90.29668129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8327608E-03 (-0.1197873E-04)
number of electron 49.9999897 magnetization
augmentation part 2.0428149 magnetization
Broyden mixing:
rms(total) = 0.22659E-02 rms(broyden)= 0.22655E-02
rms(prec ) = 0.32931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7898
6.2971 2.8801 2.4731 1.7706 1.0680 1.0680 1.2152 1.2152 1.0680 0.9337
0.7442 0.7442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.59610361
-Hartree energ DENC = -2870.18718666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31576287
PAW double counting = 5682.50433015 -5621.04626655
entropy T*S EENTRO = 0.02523121
eigenvalues EBANDS = -562.13223459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28910877 eV
energy without entropy = -90.31433998 energy(sigma->0) = -90.29751917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) :-0.6036880E-03 (-0.1333187E-04)
number of electron 49.9999897 magnetization
augmentation part 2.0427786 magnetization
Broyden mixing:
rms(total) = 0.92928E-03 rms(broyden)= 0.92752E-03
rms(prec ) = 0.14671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8701
7.0230 3.4140 2.5672 1.7448 1.7448 1.0705 1.0705 1.1796 1.1796 0.9136
0.9136 0.7451 0.7451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.59610361
-Hartree energ DENC = -2870.21630821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31556762
PAW double counting = 5685.21363823 -5623.75523864
entropy T*S EENTRO = 0.02524831
eigenvalues EBANDS = -562.10387457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28971245 eV
energy without entropy = -90.31496076 energy(sigma->0) = -90.29812856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2658895E-03 (-0.4456079E-05)
number of electron 49.9999897 magnetization
augmentation part 2.0424879 magnetization
Broyden mixing:
rms(total) = 0.91171E-03 rms(broyden)= 0.91133E-03
rms(prec ) = 0.11861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9006
7.3490 3.7935 2.5242 2.5242 1.5695 1.0711 1.0711 1.1355 1.1355 1.0278
1.0278 0.8913 0.7443 0.7443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.59610361
-Hartree energ DENC = -2870.23616882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31673019
PAW double counting = 5685.94753860 -5624.48979692
entropy T*S EENTRO = 0.02524344
eigenvalues EBANDS = -562.08477965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28997834 eV
energy without entropy = -90.31522179 energy(sigma->0) = -90.29839282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.9144262E-04 (-0.8187243E-06)
number of electron 49.9999897 magnetization
augmentation part 2.0424537 magnetization
Broyden mixing:
rms(total) = 0.60322E-03 rms(broyden)= 0.60318E-03
rms(prec ) = 0.79374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9362
7.7121 4.2460 2.4878 2.4878 1.5423 1.5423 1.1178 1.1178 1.2003 1.2003
0.7452 0.7452 1.0349 0.9318 0.9318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.59610361
-Hartree energ DENC = -2870.20688750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31505746
PAW double counting = 5684.97941278 -5623.52133954
entropy T*S EENTRO = 0.02524127
eigenvalues EBANDS = -562.11280907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29006979 eV
energy without entropy = -90.31531106 energy(sigma->0) = -90.29848354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 538
total energy-change (2. order) :-0.3753055E-04 (-0.1543801E-05)
number of electron 49.9999897 magnetization
augmentation part 2.0425106 magnetization
Broyden mixing:
rms(total) = 0.32034E-03 rms(broyden)= 0.31954E-03
rms(prec ) = 0.42490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9566
7.8134 4.5336 2.6386 2.6386 2.1604 1.1429 1.1429 1.4007 1.1564 1.1564
1.1270 1.1270 0.7454 0.7454 0.8884 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.59610361
-Hartree energ DENC = -2870.20271193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31519546
PAW double counting = 5684.53631959 -5623.07819507
entropy T*S EENTRO = 0.02523626
eigenvalues EBANDS = -562.11720643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29010732 eV
energy without entropy = -90.31534358 energy(sigma->0) = -90.29851940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 433
total energy-change (2. order) :-0.1330415E-04 (-0.2699771E-06)
number of electron 49.9999897 magnetization
augmentation part 2.0425038 magnetization
Broyden mixing:
rms(total) = 0.26805E-03 rms(broyden)= 0.26803E-03
rms(prec ) = 0.33453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9551
8.0155 4.7583 2.9749 2.5671 2.1996 1.5916 1.1824 1.1824 1.2062 1.2062
1.1325 1.1325 0.8993 0.8993 0.7451 0.7451 0.7980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.59610361
-Hartree energ DENC = -2870.20882628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31561907
PAW double counting = 5684.35366226 -5622.89555473
entropy T*S EENTRO = 0.02523916
eigenvalues EBANDS = -562.11151491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29012062 eV
energy without entropy = -90.31535978 energy(sigma->0) = -90.29853367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1437232E-05 (-0.1314115E-06)
number of electron 49.9999897 magnetization
augmentation part 2.0425038 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.59610361
-Hartree energ DENC = -2870.20901972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31563654
PAW double counting = 5684.34867374 -5622.89053368
entropy T*S EENTRO = 0.02524085
eigenvalues EBANDS = -562.11137459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29012206 eV
energy without entropy = -90.31536290 energy(sigma->0) = -90.29853567
--------------------------------------------------------------------------------------------------------
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 -79.6980 2 -79.6118 3 -79.6911 4 -79.6070 5 -93.1238
6 -93.1592 7 -93.0075 8 -92.7513 9 -39.6329 10 -39.5985
11 -39.6793 12 -39.7361 13 -39.6336 14 -39.5347 15 -39.6876
16 -39.8125 17 -39.4768 18 -43.9206
E-fermi : -5.7530 XC(G=0): -2.6421 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2026 2.00000
2 -23.9742 2.00000
3 -23.6368 2.00000
4 -23.3185 2.00000
5 -14.1139 2.00000
6 -13.3648 2.00000
7 -12.5512 2.00000
8 -11.7357 2.00000
9 -10.4878 2.00000
10 -9.6284 2.00000
11 -9.4848 2.00000
12 -9.1767 2.00000
13 -8.9175 2.00000
14 -8.7433 2.00000
15 -8.4098 2.00000
16 -8.0192 2.00000
17 -7.9637 2.00000
18 -7.6175 2.00000
19 -7.3659 2.00000
20 -6.9280 2.00000
21 -6.8259 2.00000
22 -6.4304 2.00002
23 -6.2858 2.00108
24 -5.9609 2.05748
25 -5.8994 1.94106
26 -0.0223 0.00000
27 0.0877 0.00000
28 0.3944 0.00000
29 0.6399 0.00000
30 0.6593 0.00000
31 1.2067 0.00000
32 1.4489 0.00000
33 1.5275 0.00000
34 1.5819 0.00000
35 1.7688 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2031 2.00000
2 -23.9748 2.00000
3 -23.6373 2.00000
4 -23.3189 2.00000
5 -14.1141 2.00000
6 -13.3653 2.00000
7 -12.5514 2.00000
8 -11.7363 2.00000
9 -10.4879 2.00000
10 -9.6266 2.00000
11 -9.4847 2.00000
12 -9.1773 2.00000
13 -8.9241 2.00000
14 -8.7444 2.00000
15 -8.4058 2.00000
16 -8.0224 2.00000
17 -7.9644 2.00000
18 -7.6147 2.00000
19 -7.3660 2.00000
20 -6.9311 2.00000
21 -6.8271 2.00000
22 -6.4309 2.00002
23 -6.2866 2.00106
24 -5.9634 2.05943
25 -5.8999 1.94244
26 0.0872 0.00000
27 0.1505 0.00000
28 0.3787 0.00000
29 0.5507 0.00000
30 0.8705 0.00000
31 1.0130 0.00000
32 1.2448 0.00000
33 1.4268 0.00000
34 1.6081 0.00000
35 1.7761 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2031 2.00000
2 -23.9747 2.00000
3 -23.6374 2.00000
4 -23.3189 2.00000
5 -14.1139 2.00000
6 -13.3652 2.00000
7 -12.5521 2.00000
8 -11.7358 2.00000
9 -10.4846 2.00000
10 -9.6341 2.00000
11 -9.4837 2.00000
12 -9.1766 2.00000
13 -8.9166 2.00000
14 -8.7441 2.00000
15 -8.4155 2.00000
16 -8.0215 2.00000
17 -7.9621 2.00000
18 -7.6188 2.00000
19 -7.3645 2.00000
20 -6.9287 2.00000
21 -6.8254 2.00000
22 -6.4317 2.00002
23 -6.2884 2.00101
24 -5.9585 2.05545
25 -5.8996 1.94151
26 -0.0047 0.00000
27 0.2501 0.00000
28 0.4897 0.00000
29 0.5294 0.00000
30 0.7286 0.00000
31 0.9417 0.00000
32 1.3982 0.00000
33 1.4913 0.00000
34 1.5362 0.00000
35 1.6394 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2031 2.00000
2 -23.9747 2.00000
3 -23.6373 2.00000
4 -23.3190 2.00000
5 -14.1141 2.00000
6 -13.3652 2.00000
7 -12.5515 2.00000
8 -11.7362 2.00000
9 -10.4881 2.00000
10 -9.6287 2.00000
11 -9.4852 2.00000
12 -9.1771 2.00000
13 -8.9180 2.00000
14 -8.7439 2.00000
15 -8.4102 2.00000
16 -8.0196 2.00000
17 -7.9642 2.00000
18 -7.6181 2.00000
19 -7.3667 2.00000
20 -6.9289 2.00000
21 -6.8267 2.00000
22 -6.4311 2.00002
23 -6.2865 2.00106
24 -5.9616 2.05801
25 -5.9002 1.94365
26 -0.0032 0.00000
27 0.0898 0.00000
28 0.4735 0.00000
29 0.6587 0.00000
30 0.7052 0.00000
31 1.0757 0.00000
32 1.2914 0.00000
33 1.4229 0.00000
34 1.6492 0.00000
35 1.6990 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2031 2.00000
2 -23.9748 2.00000
3 -23.6374 2.00000
4 -23.3188 2.00000
5 -14.1139 2.00000
6 -13.3654 2.00000
7 -12.5520 2.00000
8 -11.7358 2.00000
9 -10.4844 2.00000
10 -9.6319 2.00000
11 -9.4832 2.00000
12 -9.1768 2.00000
13 -8.9225 2.00000
14 -8.7445 2.00000
15 -8.4111 2.00000
16 -8.0242 2.00000
17 -7.9623 2.00000
18 -7.6150 2.00000
19 -7.3639 2.00000
20 -6.9308 2.00000
21 -6.8260 2.00000
22 -6.4316 2.00002
23 -6.2884 2.00101
24 -5.9600 2.05674
25 -5.8992 1.94049
26 0.1095 0.00000
27 0.2081 0.00000
28 0.5726 0.00000
29 0.6494 0.00000
30 0.6848 0.00000
31 1.1485 0.00000
32 1.2188 0.00000
33 1.3161 0.00000
34 1.4238 0.00000
35 1.4675 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2030 2.00000
2 -23.9748 2.00000
3 -23.6373 2.00000
4 -23.3189 2.00000
5 -14.1139 2.00000
6 -13.3652 2.00000
7 -12.5522 2.00000
8 -11.7357 2.00000
9 -10.4846 2.00000
10 -9.6340 2.00000
11 -9.4838 2.00000
12 -9.1766 2.00000
13 -8.9165 2.00000
14 -8.7441 2.00000
15 -8.4155 2.00000
16 -8.0216 2.00000
17 -7.9619 2.00000
18 -7.6188 2.00000
19 -7.3644 2.00000
20 -6.9287 2.00000
21 -6.8257 2.00000
22 -6.4316 2.00002
23 -6.2883 2.00102
24 -5.9584 2.05537
25 -5.8996 1.94159
26 0.0062 0.00000
27 0.2076 0.00000
28 0.5265 0.00000
29 0.6698 0.00000
30 0.7944 0.00000
31 1.0386 0.00000
32 1.1361 0.00000
33 1.3814 0.00000
34 1.4970 0.00000
35 1.5772 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2030 2.00000
2 -23.9748 2.00000
3 -23.6373 2.00000
4 -23.3189 2.00000
5 -14.1141 2.00000
6 -13.3652 2.00000
7 -12.5515 2.00000
8 -11.7361 2.00000
9 -10.4878 2.00000
10 -9.6265 2.00000
11 -9.4848 2.00000
12 -9.1773 2.00000
13 -8.9240 2.00000
14 -8.7443 2.00000
15 -8.4058 2.00000
16 -8.0224 2.00000
17 -7.9643 2.00000
18 -7.6145 2.00000
19 -7.3661 2.00000
20 -6.9309 2.00000
21 -6.8274 2.00000
22 -6.4309 2.00002
23 -6.2866 2.00106
24 -5.9632 2.05922
25 -5.9001 1.94329
26 0.0883 0.00000
27 0.1374 0.00000
28 0.5145 0.00000
29 0.5461 0.00000
30 0.9517 0.00000
31 1.0051 0.00000
32 1.1931 0.00000
33 1.2580 0.00000
34 1.5517 0.00000
35 1.6744 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2027 2.00000
2 -23.9743 2.00000
3 -23.6370 2.00000
4 -23.3185 2.00000
5 -14.1137 2.00000
6 -13.3652 2.00000
7 -12.5519 2.00000
8 -11.7354 2.00000
9 -10.4841 2.00000
10 -9.6316 2.00000
11 -9.4830 2.00000
12 -9.1763 2.00000
13 -8.9222 2.00000
14 -8.7441 2.00000
15 -8.4107 2.00000
16 -8.0239 2.00000
17 -7.9616 2.00000
18 -7.6144 2.00000
19 -7.3635 2.00000
20 -6.9302 2.00000
21 -6.8259 2.00000
22 -6.4309 2.00002
23 -6.2878 2.00103
24 -5.9593 2.05613
25 -5.8990 1.93966
26 0.1213 0.00000
27 0.1723 0.00000
28 0.6193 0.00000
29 0.6682 0.00000
30 0.9035 0.00000
31 1.1045 0.00000
32 1.2009 0.00000
33 1.2712 0.00000
34 1.2998 0.00000
35 1.4921 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
13.685 -16.768 -0.010 -0.023 -0.002 0.012 0.030 0.002
-16.768 20.576 0.012 0.030 0.002 -0.015 -0.038 -0.003
-0.010 0.012 -10.246 0.014 -0.054 12.656 -0.018 0.072
-0.023 0.030 0.014 -10.233 0.043 -0.018 12.639 -0.058
-0.002 0.002 -0.054 0.043 -10.365 0.072 -0.058 12.815
0.012 -0.015 12.656 -0.018 0.072 -15.551 0.025 -0.097
0.030 -0.038 -0.018 12.639 -0.058 0.025 -15.528 0.078
0.002 -0.003 0.072 -0.058 12.815 -0.097 0.078 -15.765
total augmentation occupancy for first ion, spin component: 1
3.028 0.584 0.035 0.080 0.003 0.014 0.032 0.001
0.584 0.140 0.031 0.075 0.006 0.006 0.014 0.001
0.035 0.031 2.262 -0.030 0.115 0.276 -0.019 0.075
0.080 0.075 -0.030 2.268 -0.079 -0.019 0.266 -0.057
0.003 0.006 0.115 -0.079 2.516 0.075 -0.057 0.442
0.014 0.006 0.276 -0.019 0.075 0.038 -0.006 0.022
0.032 0.014 -0.019 0.266 -0.057 -0.006 0.036 -0.016
0.001 0.001 0.075 -0.057 0.442 0.022 -0.016 0.086
------------------------ 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 758.77102 876.67198 -735.84888 -68.07795 -32.52995 -298.96989
Hartree 1432.41858 1337.64208 100.14502 -29.76380 -32.71586 -205.16884
E(xc) -204.12833 -203.47328 -204.16578 -0.07364 0.07951 -0.28561
Local -2779.48694 -2773.21465 57.30657 92.14371 70.99101 493.54871
n-local 16.11047 15.55798 17.28307 -1.19493 -0.25508 0.60829
augment 7.95050 6.91439 6.94525 0.41548 -0.35600 0.45045
Kinetic 757.40456 729.25721 746.96019 7.01299 -5.24473 10.43268
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4270937 -3.1112281 -3.8415088 0.4618463 -0.0311042 0.6158032
in kB -5.4908119 -4.9847391 -6.1547783 0.7399597 -0.0498344 0.9866260
external PRESSURE = -5.5434431 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.133E+03 0.779E+02 0.348E+02 -.137E+03 -.875E+02 0.101E+01 0.390E+01 0.955E+01 0.188E-03 -.345E-04 -.163E-04
-.121E+03 -.649E+02 -.747E+02 0.127E+03 0.659E+02 0.972E+02 -.659E+01 -.123E+01 -.225E+02 -.347E-03 -.191E-04 -.686E-03
0.126E+03 0.768E+02 -.974E+02 -.138E+03 -.824E+02 0.104E+03 0.116E+02 0.556E+01 -.623E+01 0.226E-04 -.199E-03 0.423E-03
0.114E+03 -.164E+03 0.667E+02 -.132E+03 0.195E+03 -.563E+02 0.184E+02 -.309E+02 -.105E+02 -.154E-03 0.151E-03 0.763E-03
0.611E+02 0.166E+03 -.108E+02 -.625E+02 -.170E+03 0.105E+02 0.131E+01 0.316E+01 0.283E+00 -.234E-03 0.138E-03 0.367E-03
-.140E+03 0.838E+02 0.610E+02 0.143E+03 -.848E+02 -.624E+02 -.316E+01 0.112E+01 0.149E+01 -.334E-04 -.229E-03 -.103E-03
0.364E+02 -.748E+02 -.140E+03 -.347E+02 0.767E+02 0.142E+03 -.172E+01 -.185E+01 -.225E+01 0.348E-04 -.288E-03 -.142E-04
-.192E+02 -.146E+03 0.546E+02 0.187E+02 0.149E+03 -.560E+02 0.108E+01 -.203E+01 0.128E+01 -.271E-03 0.233E-03 -.117E-03
-.276E+00 0.394E+02 -.345E+02 0.751E+00 -.414E+02 0.368E+02 -.443E+00 0.209E+01 -.232E+01 -.126E-04 0.185E-06 0.588E-04
0.288E+02 0.313E+02 0.327E+02 -.306E+02 -.326E+02 -.351E+02 0.174E+01 0.126E+01 0.235E+01 0.498E-04 0.127E-04 0.367E-04
-.212E+02 0.101E+02 0.493E+02 0.219E+02 -.102E+02 -.523E+02 -.661E+00 0.478E-01 0.307E+01 -.426E-04 -.584E-06 -.160E-04
-.374E+02 0.290E+02 -.189E+02 0.395E+02 -.306E+02 0.206E+02 -.212E+01 0.164E+01 -.177E+01 -.420E-04 0.389E-04 0.215E-04
0.312E+02 -.132E+02 -.407E+02 -.334E+02 0.137E+02 0.427E+02 0.228E+01 -.609E+00 -.209E+01 0.134E-04 -.279E-04 0.235E-04
-.235E+02 -.233E+02 -.375E+02 0.265E+02 0.244E+02 0.387E+02 -.289E+01 -.789E+00 -.109E+01 0.216E-06 -.180E-04 0.546E-04
-.219E+01 -.356E+02 -.244E+02 0.163E+01 0.374E+02 0.266E+02 0.591E+00 -.193E+01 -.235E+01 -.744E-04 -.136E-04 -.270E-04
0.167E+02 -.181E+02 0.364E+02 -.193E+02 0.180E+02 -.384E+02 0.243E+01 0.135E+00 0.190E+01 0.495E-04 0.203E-04 0.360E-04
-.285E+02 -.242E+02 0.250E+02 0.304E+02 0.251E+02 -.263E+02 -.234E+01 -.936E+00 0.152E+01 -.114E-03 -.467E-04 -.666E-05
-.403E+01 0.129E+02 0.971E+02 0.581E+01 -.154E+02 -.104E+03 -.173E+01 0.264E+01 0.752E+01 -.248E-04 0.329E-04 0.159E-03
-----------------------------------------------------------------------------------------------
-.187E+02 0.187E+02 0.221E+02 -.400E-13 0.711E-13 -.426E-13 0.187E+02 -.187E+02 -.221E+02 -.992E-03 -.249E-03 0.957E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68092 2.82510 4.93778 0.260150 -0.016074 -0.056889
6.14099 5.05317 5.28563 0.047050 -0.299630 -0.008277
2.45087 3.66471 6.19206 -0.341803 -0.007426 0.013798
1.83877 6.14223 5.15203 -0.036117 -0.237123 -0.143125
3.25352 2.37030 5.59162 -0.028352 -0.063974 -0.016232
6.17168 3.49300 4.75002 -0.319331 0.097740 0.075137
2.27484 5.27216 6.49076 -0.003278 -0.035106 -0.029353
5.78038 6.54139 4.66980 0.591876 0.381576 -0.085317
3.47084 1.38523 6.69283 0.031354 0.099693 -0.051415
2.43901 1.78476 4.49447 -0.035004 -0.017830 0.006090
6.48938 3.47552 3.29126 0.018247 -0.030625 0.067469
7.15457 2.73426 5.56486 0.014320 0.026335 -0.002644
1.19754 5.54662 7.49171 0.130955 -0.149234 -0.113129
3.61000 5.66469 6.99539 0.133016 0.292329 0.100197
5.49483 7.47746 5.80419 0.023029 -0.113418 -0.142809
4.60536 6.45789 3.76242 -0.116962 0.008448 -0.078442
6.98436 7.03240 3.87809 -0.407741 -0.069288 0.219344
2.06299 5.80429 4.26568 0.038592 0.133607 0.245597
-----------------------------------------------------------------------------------
total drift: 0.002838 0.007954 -0.001794
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2901220584 eV
energy without entropy= -90.3153629041 energy(sigma->0) = -90.29853567
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.231 2.986 0.004 4.221
2 1.238 2.964 0.006 4.207
3 1.233 2.980 0.004 4.218
4 1.244 2.944 0.010 4.198
5 0.669 0.956 0.314 1.939
6 0.671 0.951 0.303 1.925
7 0.675 0.956 0.301 1.931
8 0.688 0.972 0.200 1.859
9 0.151 0.001 0.000 0.152
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.154
15 0.149 0.001 0.000 0.150
16 0.152 0.001 0.000 0.153
17 0.147 0.001 0.000 0.148
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.14 26.02
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.232
User time (sec): 155.328
System time (sec): 0.904
Elapsed time (sec): 156.401
Maximum memory used (kb): 886372.
Average memory used (kb): N/A
Minor page faults: 167355
Major page faults: 0
Voluntary context switches: 2303