./iterations/neb0_image07_iter211_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:20:24
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.474 0.227 0.497- 5 1.63 6 1.66
2 0.598 0.461 0.425- 8 1.64 6 1.64
3 0.309 0.348 0.676- 5 1.65 7 1.67
4 0.351 0.550 0.502- 7 1.63 8 1.67
5 0.335 0.215 0.582- 9 1.49 10 1.49 1 1.63 3 1.65
6 0.616 0.300 0.453- 11 1.49 12 1.50 2 1.64 1 1.66
7 0.291 0.511 0.649- 13 1.49 14 1.49 4 1.63 3 1.67
8 0.497 0.591 0.433- 17 1.48 16 1.49 2 1.64 4 1.67
9 0.343 0.098 0.672- 5 1.49
10 0.222 0.203 0.485- 5 1.49
11 0.659 0.233 0.327- 6 1.49
12 0.716 0.287 0.563- 6 1.50
13 0.148 0.551 0.647- 7 1.49
14 0.368 0.580 0.758- 7 1.49
15 0.342 0.923 0.504- 18 0.75
16 0.469 0.635 0.294- 8 1.49
17 0.559 0.694 0.519- 8 1.48
18 0.312 0.866 0.543- 15 0.75
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)
0.474119630 0.226816580 0.496920570
0.597942780 0.461136370 0.425346980
0.309018390 0.347883680 0.676121850
0.350873370 0.549784900 0.502080120
0.335068200 0.215356090 0.581662830
0.616101790 0.300115160 0.453117530
0.291307350 0.511341370 0.649083950
0.496978120 0.590523120 0.433222770
0.342943320 0.097954740 0.672454000
0.222182780 0.202715540 0.485319740
0.659084190 0.233212490 0.326973100
0.716474830 0.287143730 0.563289600
0.147709200 0.550933680 0.646845950
0.367759900 0.579605860 0.757529200
0.342001820 0.922726960 0.504306980
0.469199580 0.635242950 0.294351060
0.559085730 0.693626960 0.519319940
0.312234920 0.866397650 0.543111620
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)
0.47411963 0.22681658 0.49692057
0.59794278 0.46113637 0.42534698
0.30901839 0.34788368 0.67612185
0.35087337 0.54978490 0.50208012
0.33506820 0.21535609 0.58166283
0.61610179 0.30011516 0.45311753
0.29130735 0.51134137 0.64908395
0.49697812 0.59052312 0.43322277
0.34294332 0.09795474 0.67245400
0.22218278 0.20271554 0.48531974
0.65908419 0.23321249 0.32697310
0.71647483 0.28714373 0.56328960
0.14770920 0.55093368 0.64684595
0.36775990 0.57960586 0.75752920
0.34200182 0.92272696 0.50430698
0.46919958 0.63524295 0.29435106
0.55908573 0.69362696 0.51931994
0.31223492 0.86639765 0.54311162
position of ions in cartesian coordinates (Angst):
4.74119630 2.26816580 4.96920570
5.97942780 4.61136370 4.25346980
3.09018390 3.47883680 6.76121850
3.50873370 5.49784900 5.02080120
3.35068200 2.15356090 5.81662830
6.16101790 3.00115160 4.53117530
2.91307350 5.11341370 6.49083950
4.96978120 5.90523120 4.33222770
3.42943320 0.97954740 6.72454000
2.22182780 2.02715540 4.85319740
6.59084190 2.33212490 3.26973100
7.16474830 2.87143730 5.63289600
1.47709200 5.50933680 6.46845950
3.67759900 5.79605860 7.57529200
3.42001820 9.22726960 5.04306980
4.69199580 6.35242950 2.94351060
5.59085730 6.93626960 5.19319940
3.12234920 8.66397650 5.43111620
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3705374E+03 (-0.1431817E+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 = 1089.03052876
-Hartree energ DENC = -2881.62756953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09644599
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00236848
eigenvalues EBANDS = -269.68442518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.53742955 eV
energy without entropy = 370.53979803 energy(sigma->0) = 370.53821904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3668937E+03 (-0.3549245E+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 = 1089.03052876
-Hartree energ DENC = -2881.62756953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09644599
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01017647
eigenvalues EBANDS = -636.59068495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.64371472 eV
energy without entropy = 3.63353826 energy(sigma->0) = 3.64032257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1002814E+03 (-0.9998189E+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 = 1089.03052876
-Hartree energ DENC = -2881.62756953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09644599
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01534232
eigenvalues EBANDS = -736.87727506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.63770953 eV
energy without entropy = -96.65305185 energy(sigma->0) = -96.64282364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4413127E+01 (-0.4401144E+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 = 1089.03052876
-Hartree energ DENC = -2881.62756953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09644599
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01936838
eigenvalues EBANDS = -741.29442803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05083644 eV
energy without entropy = -101.07020482 energy(sigma->0) = -101.05729257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8795442E-01 (-0.8790359E-01)
number of electron 50.0000022 magnetization
augmentation part 2.6897608 magnetization
Broyden mixing:
rms(total) = 0.22564E+01 rms(broyden)= 0.22555E+01
rms(prec ) = 0.27592E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.03052876
-Hartree energ DENC = -2881.62756953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09644599
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01902529
eigenvalues EBANDS = -741.38203936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13879086 eV
energy without entropy = -101.15781615 energy(sigma->0) = -101.14513262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8587789E+01 (-0.3076304E+01)
number of electron 50.0000017 magnetization
augmentation part 2.1192786 magnetization
Broyden mixing:
rms(total) = 0.11818E+01 rms(broyden)= 0.11814E+01
rms(prec ) = 0.13137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
1.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.03052876
-Hartree energ DENC = -2982.82213297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89731005
PAW double counting = 3138.27654321 -3076.64492636
entropy T*S EENTRO = 0.02174338
eigenvalues EBANDS = -636.94521955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55100230 eV
energy without entropy = -92.57274567 energy(sigma->0) = -92.55825009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8451021E+00 (-0.1719826E+00)
number of electron 50.0000016 magnetization
augmentation part 2.0347527 magnetization
Broyden mixing:
rms(total) = 0.47938E+00 rms(broyden)= 0.47932E+00
rms(prec ) = 0.58318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1132 1.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.03052876
-Hartree energ DENC = -3008.71426273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03372377
PAW double counting = 4820.57640810 -4759.05603116
entropy T*S EENTRO = 0.01991587
eigenvalues EBANDS = -612.23133403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70590022 eV
energy without entropy = -91.72581609 energy(sigma->0) = -91.71253884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3725764E+00 (-0.5441461E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0548931 magnetization
Broyden mixing:
rms(total) = 0.16191E+00 rms(broyden)= 0.16190E+00
rms(prec ) = 0.22093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
2.1929 1.1094 1.1094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.03052876
-Hartree energ DENC = -3024.23853729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.32521091
PAW double counting = 5579.76427932 -5518.25153724
entropy T*S EENTRO = 0.01733137
eigenvalues EBANDS = -597.61575085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33332382 eV
energy without entropy = -91.35065519 energy(sigma->0) = -91.33910094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8107189E-01 (-0.1292202E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0556965 magnetization
Broyden mixing:
rms(total) = 0.41959E-01 rms(broyden)= 0.41938E-01
rms(prec ) = 0.84566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5729
2.4380 1.0904 1.0904 1.6731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.03052876
-Hartree energ DENC = -3039.98016987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32604603
PAW double counting = 5874.27199672 -5812.81432921
entropy T*S EENTRO = 0.01685758
eigenvalues EBANDS = -582.73833313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25225193 eV
energy without entropy = -91.26910951 energy(sigma->0) = -91.25787113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8743388E-02 (-0.3942142E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0462997 magnetization
Broyden mixing:
rms(total) = 0.28310E-01 rms(broyden)= 0.28300E-01
rms(prec ) = 0.51784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6532
2.4961 2.4961 0.9596 1.1569 1.1569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.03052876
-Hartree energ DENC = -3049.48545509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69673990
PAW double counting = 5887.05500179 -5825.60815741
entropy T*S EENTRO = 0.01731557
eigenvalues EBANDS = -573.58463327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24350855 eV
energy without entropy = -91.26082412 energy(sigma->0) = -91.24928040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4422492E-02 (-0.1101344E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0529658 magnetization
Broyden mixing:
rms(total) = 0.14274E-01 rms(broyden)= 0.14266E-01
rms(prec ) = 0.29487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6465
2.7681 1.9222 1.9222 0.9605 1.1529 1.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.03052876
-Hartree energ DENC = -3051.14756540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62086308
PAW double counting = 5807.21973963 -5745.72829003
entropy T*S EENTRO = 0.01736960
eigenvalues EBANDS = -571.89572787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24793104 eV
energy without entropy = -91.26530063 energy(sigma->0) = -91.25372090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3096042E-02 (-0.2437158E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0524484 magnetization
Broyden mixing:
rms(total) = 0.91743E-02 rms(broyden)= 0.91736E-02
rms(prec ) = 0.18022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8055
3.7156 2.5420 2.1024 1.1472 1.1472 0.9618 1.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.03052876
-Hartree energ DENC = -3054.07362298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72212085
PAW double counting = 5828.44662476 -5766.95481446
entropy T*S EENTRO = 0.01720365
eigenvalues EBANDS = -569.07421885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25102708 eV
energy without entropy = -91.26823073 energy(sigma->0) = -91.25676163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3745134E-02 (-0.1412806E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0508606 magnetization
Broyden mixing:
rms(total) = 0.47406E-02 rms(broyden)= 0.47384E-02
rms(prec ) = 0.90533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7724
3.8602 2.4189 2.1997 0.9455 1.1877 1.1877 1.1896 1.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.03052876
-Hartree energ DENC = -3055.75506555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73526461
PAW double counting = 5825.59150786 -5764.09793868
entropy T*S EENTRO = 0.01717737
eigenvalues EBANDS = -567.41139778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25477221 eV
energy without entropy = -91.27194958 energy(sigma->0) = -91.26049800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.3403352E-02 (-0.8023699E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0515998 magnetization
Broyden mixing:
rms(total) = 0.39219E-02 rms(broyden)= 0.39199E-02
rms(prec ) = 0.63493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9001
5.3980 2.6171 2.3236 1.6134 1.1225 1.1225 0.9173 0.9932 0.9932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.03052876
-Hartree energ DENC = -3056.13931397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73115878
PAW double counting = 5827.78134749 -5766.28799246
entropy T*S EENTRO = 0.01738093
eigenvalues EBANDS = -567.02643629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25817557 eV
energy without entropy = -91.27555649 energy(sigma->0) = -91.26396921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1258681E-02 (-0.2386326E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0508083 magnetization
Broyden mixing:
rms(total) = 0.31200E-02 rms(broyden)= 0.31192E-02
rms(prec ) = 0.46484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8696
5.7949 2.7100 2.2211 1.9322 1.1246 1.1246 0.9462 0.9462 0.9479 0.9479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.03052876
-Hartree energ DENC = -3056.43775738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73862108
PAW double counting = 5832.06068299 -5770.57005037
entropy T*S EENTRO = 0.01733039
eigenvalues EBANDS = -566.73394090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25943425 eV
energy without entropy = -91.27676464 energy(sigma->0) = -91.26521104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9550585E-03 (-0.2392286E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0506757 magnetization
Broyden mixing:
rms(total) = 0.15576E-02 rms(broyden)= 0.15553E-02
rms(prec ) = 0.25460E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9979
6.8447 3.1266 2.5740 1.9191 1.2937 1.1678 1.1678 1.0179 0.9412 0.9618
0.9618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.03052876
-Hartree energ DENC = -3056.42254994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73355010
PAW double counting = 5829.94232092 -5768.45099895
entropy T*S EENTRO = 0.01723515
eigenvalues EBANDS = -566.74562655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26038931 eV
energy without entropy = -91.27762446 energy(sigma->0) = -91.26613436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7215033E-03 (-0.8301857E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0509641 magnetization
Broyden mixing:
rms(total) = 0.14073E-02 rms(broyden)= 0.14070E-02
rms(prec ) = 0.18543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9598
7.0062 3.3291 2.4507 2.2040 1.5432 1.1435 1.1435 0.9837 0.9837 0.9134
0.9082 0.9082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.03052876
-Hartree energ DENC = -3056.37126972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73030391
PAW double counting = 5829.80668286 -5768.31449553
entropy T*S EENTRO = 0.01723425
eigenvalues EBANDS = -566.79524653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26111081 eV
energy without entropy = -91.27834506 energy(sigma->0) = -91.26685556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2023998E-03 (-0.1665310E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0510809 magnetization
Broyden mixing:
rms(total) = 0.95094E-03 rms(broyden)= 0.95084E-03
rms(prec ) = 0.12566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0983
7.5436 4.2636 2.7176 2.4175 1.8106 1.1980 1.1980 1.1340 1.1340 0.9437
0.9437 0.9865 0.9865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.03052876
-Hartree energ DENC = -3056.33077852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72744657
PAW double counting = 5827.78005193 -5766.28728777
entropy T*S EENTRO = 0.01724240
eigenvalues EBANDS = -566.83366778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26131321 eV
energy without entropy = -91.27855561 energy(sigma->0) = -91.26706068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 604
total energy-change (2. order) :-0.1695839E-03 (-0.4295824E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0508795 magnetization
Broyden mixing:
rms(total) = 0.53576E-03 rms(broyden)= 0.53487E-03
rms(prec ) = 0.70284E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0066
7.5699 4.4047 2.6942 2.3928 1.8816 0.9962 0.9962 1.1820 1.1820 1.1278
1.1278 0.9636 0.9366 0.6365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.03052876
-Hartree energ DENC = -3056.33487825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72842836
PAW double counting = 5828.35715099 -5766.86468945
entropy T*S EENTRO = 0.01727031
eigenvalues EBANDS = -566.83044471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26148279 eV
energy without entropy = -91.27875310 energy(sigma->0) = -91.26723956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1021857E-04 (-0.2772369E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0508933 magnetization
Broyden mixing:
rms(total) = 0.41188E-03 rms(broyden)= 0.41184E-03
rms(prec ) = 0.53452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9912
7.7258 4.4478 2.6792 2.4123 1.9669 1.1284 1.1284 1.1690 1.1690 1.0596
1.0596 0.9322 0.9830 1.0031 1.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.03052876
-Hartree energ DENC = -3056.33722923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72861417
PAW double counting = 5828.47153621 -5766.97909230
entropy T*S EENTRO = 0.01726055
eigenvalues EBANDS = -566.82826236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26149301 eV
energy without entropy = -91.27875356 energy(sigma->0) = -91.26724653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.2088274E-04 (-0.5601786E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0509098 magnetization
Broyden mixing:
rms(total) = 0.15007E-03 rms(broyden)= 0.14943E-03
rms(prec ) = 0.20909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9943
7.8605 4.7254 2.7611 2.4878 2.0099 1.8068 1.1024 1.1024 1.1317 1.1317
0.9315 0.9315 0.9903 0.9903 0.9728 0.9728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.03052876
-Hartree energ DENC = -3056.34069507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72888031
PAW double counting = 5828.46473611 -5766.97237189
entropy T*S EENTRO = 0.01724945
eigenvalues EBANDS = -566.82499277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26151389 eV
energy without entropy = -91.27876334 energy(sigma->0) = -91.26726371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1083764E-04 (-0.1635165E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0509113 magnetization
Broyden mixing:
rms(total) = 0.15305E-03 rms(broyden)= 0.15302E-03
rms(prec ) = 0.19454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0021
7.9912 4.9892 3.0765 2.6467 2.2595 1.9119 1.0700 1.0700 1.1576 1.1576
0.9480 0.9480 1.0718 1.0718 0.9480 0.9480 0.7698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.03052876
-Hartree energ DENC = -3056.33888470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72872711
PAW double counting = 5828.41697351 -5766.92464912
entropy T*S EENTRO = 0.01725145
eigenvalues EBANDS = -566.82662295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26152473 eV
energy without entropy = -91.27877619 energy(sigma->0) = -91.26727522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.1816927E-05 (-0.3304012E-07)
number of electron 50.0000017 magnetization
augmentation part 2.0509113 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1089.03052876
-Hartree energ DENC = -3056.33826752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72866915
PAW double counting = 5828.42981151 -5766.93746993
entropy T*S EENTRO = 0.01725089
eigenvalues EBANDS = -566.82720061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26152655 eV
energy without entropy = -91.27877744 energy(sigma->0) = -91.26727685
--------------------------------------------------------------------------------------------------------
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 -79.7391 2 -79.7852 3 -79.5793 4 -79.7764 5 -93.0471
6 -93.2433 7 -93.1426 8 -93.2398 9 -39.5943 10 -39.5803
11 -39.6878 12 -39.6749 13 -39.7117 14 -39.7020 15 -40.5928
16 -39.7908 17 -39.8081 18 -40.5771
E-fermi : -5.7218 XC(G=0): -2.5805 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3284 2.00000
2 -23.8096 2.00000
3 -23.7683 2.00000
4 -23.2319 2.00000
5 -14.2272 2.00000
6 -13.0869 2.00000
7 -12.9540 2.00000
8 -11.0294 2.00000
9 -10.3593 2.00000
10 -9.6207 2.00000
11 -9.3542 2.00000
12 -9.3368 2.00000
13 -9.1641 2.00000
14 -9.0061 2.00000
15 -8.7332 2.00000
16 -8.6569 2.00000
17 -8.0912 2.00000
18 -7.6721 2.00000
19 -7.5092 2.00000
20 -7.2410 2.00000
21 -7.0606 2.00000
22 -6.8918 2.00000
23 -6.2786 2.00059
24 -6.1111 2.01892
25 -5.8768 1.96676
26 0.1717 0.00000
27 0.3585 0.00000
28 0.4956 0.00000
29 0.5916 0.00000
30 0.7396 0.00000
31 1.1896 0.00000
32 1.3870 0.00000
33 1.5044 0.00000
34 1.5346 0.00000
35 1.7354 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3288 2.00000
2 -23.8100 2.00000
3 -23.7688 2.00000
4 -23.2325 2.00000
5 -14.2274 2.00000
6 -13.0874 2.00000
7 -12.9544 2.00000
8 -11.0298 2.00000
9 -10.3579 2.00000
10 -9.6219 2.00000
11 -9.3540 2.00000
12 -9.3379 2.00000
13 -9.1663 2.00000
14 -9.0061 2.00000
15 -8.7325 2.00000
16 -8.6579 2.00000
17 -8.0914 2.00000
18 -7.6736 2.00000
19 -7.5108 2.00000
20 -7.2412 2.00000
21 -7.0616 2.00000
22 -6.8924 2.00000
23 -6.2787 2.00059
24 -6.1093 2.01948
25 -5.8831 1.98346
26 0.2894 0.00000
27 0.3336 0.00000
28 0.4729 0.00000
29 0.7131 0.00000
30 0.7981 0.00000
31 0.9498 0.00000
32 1.3226 0.00000
33 1.4586 0.00000
34 1.4894 0.00000
35 1.7511 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3288 2.00000
2 -23.8101 2.00000
3 -23.7688 2.00000
4 -23.2324 2.00000
5 -14.2266 2.00000
6 -13.0893 2.00000
7 -12.9553 2.00000
8 -11.0293 2.00000
9 -10.2845 2.00000
10 -9.7055 2.00000
11 -9.5057 2.00000
12 -9.3180 2.00000
13 -9.1671 2.00000
14 -8.8385 2.00000
15 -8.7343 2.00000
16 -8.6523 2.00000
17 -8.1074 2.00000
18 -7.6718 2.00000
19 -7.5097 2.00000
20 -7.2372 2.00000
21 -7.0714 2.00000
22 -6.9027 2.00000
23 -6.2748 2.00065
24 -6.1113 2.01888
25 -5.8799 1.97503
26 0.2483 0.00000
27 0.2869 0.00000
28 0.5224 0.00000
29 0.5543 0.00000
30 0.9402 0.00000
31 0.9768 0.00000
32 1.3621 0.00000
33 1.5444 0.00000
34 1.6661 0.00000
35 1.8092 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3288 2.00000
2 -23.8100 2.00000
3 -23.7688 2.00000
4 -23.2325 2.00000
5 -14.2274 2.00000
6 -13.0872 2.00000
7 -12.9543 2.00000
8 -11.0299 2.00000
9 -10.3592 2.00000
10 -9.6212 2.00000
11 -9.3548 2.00000
12 -9.3374 2.00000
13 -9.1646 2.00000
14 -9.0070 2.00000
15 -8.7341 2.00000
16 -8.6567 2.00000
17 -8.0920 2.00000
18 -7.6729 2.00000
19 -7.5099 2.00000
20 -7.2416 2.00000
21 -7.0600 2.00000
22 -6.8928 2.00000
23 -6.2809 2.00056
24 -6.1112 2.01892
25 -5.8785 1.97128
26 0.2260 0.00000
27 0.4478 0.00000
28 0.5145 0.00000
29 0.6962 0.00000
30 0.7102 0.00000
31 0.7870 0.00000
32 1.3559 0.00000
33 1.4618 0.00000
34 1.6702 0.00000
35 1.6992 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3287 2.00000
2 -23.8100 2.00000
3 -23.7689 2.00000
4 -23.2324 2.00000
5 -14.2266 2.00000
6 -13.0894 2.00000
7 -12.9553 2.00000
8 -11.0292 2.00000
9 -10.2828 2.00000
10 -9.7056 2.00000
11 -9.5060 2.00000
12 -9.3188 2.00000
13 -9.1687 2.00000
14 -8.8376 2.00000
15 -8.7331 2.00000
16 -8.6529 2.00000
17 -8.1069 2.00000
18 -7.6722 2.00000
19 -7.5102 2.00000
20 -7.2367 2.00000
21 -7.0718 2.00000
22 -6.9023 2.00000
23 -6.2742 2.00066
24 -6.1089 2.01957
25 -5.8856 1.98938
26 0.2974 0.00000
27 0.3647 0.00000
28 0.4815 0.00000
29 0.6203 0.00000
30 0.9341 0.00000
31 1.0390 0.00000
32 1.3768 0.00000
33 1.4229 0.00000
34 1.5225 0.00000
35 1.6376 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3288 2.00000
2 -23.8100 2.00000
3 -23.7687 2.00000
4 -23.2324 2.00000
5 -14.2266 2.00000
6 -13.0892 2.00000
7 -12.9553 2.00000
8 -11.0292 2.00000
9 -10.2842 2.00000
10 -9.7055 2.00000
11 -9.5060 2.00000
12 -9.3179 2.00000
13 -9.1674 2.00000
14 -8.8385 2.00000
15 -8.7343 2.00000
16 -8.6518 2.00000
17 -8.1078 2.00000
18 -7.6718 2.00000
19 -7.5097 2.00000
20 -7.2370 2.00000
21 -7.0704 2.00000
22 -6.9025 2.00000
23 -6.2763 2.00063
24 -6.1105 2.01911
25 -5.8807 1.97733
26 0.2259 0.00000
27 0.3316 0.00000
28 0.5754 0.00000
29 0.6187 0.00000
30 0.9381 0.00000
31 1.0915 0.00000
32 1.2596 0.00000
33 1.4251 0.00000
34 1.4941 0.00000
35 1.7017 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3288 2.00000
2 -23.8099 2.00000
3 -23.7688 2.00000
4 -23.2324 2.00000
5 -14.2274 2.00000
6 -13.0873 2.00000
7 -12.9543 2.00000
8 -11.0298 2.00000
9 -10.3576 2.00000
10 -9.6221 2.00000
11 -9.3541 2.00000
12 -9.3380 2.00000
13 -9.1663 2.00000
14 -9.0067 2.00000
15 -8.7325 2.00000
16 -8.6572 2.00000
17 -8.0918 2.00000
18 -7.6733 2.00000
19 -7.5106 2.00000
20 -7.2409 2.00000
21 -7.0605 2.00000
22 -6.8923 2.00000
23 -6.2803 2.00057
24 -6.1083 2.01977
25 -5.8844 1.98657
26 0.2635 0.00000
27 0.4189 0.00000
28 0.4779 0.00000
29 0.7431 0.00000
30 0.9212 0.00000
31 0.9473 0.00000
32 1.1629 0.00000
33 1.4067 0.00000
34 1.5950 0.00000
35 1.6687 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3283 2.00000
2 -23.8096 2.00000
3 -23.7685 2.00000
4 -23.2320 2.00000
5 -14.2265 2.00000
6 -13.0892 2.00000
7 -12.9551 2.00000
8 -11.0288 2.00000
9 -10.2823 2.00000
10 -9.7053 2.00000
11 -9.5060 2.00000
12 -9.3184 2.00000
13 -9.1687 2.00000
14 -8.8373 2.00000
15 -8.7328 2.00000
16 -8.6520 2.00000
17 -8.1070 2.00000
18 -7.6715 2.00000
19 -7.5097 2.00000
20 -7.2356 2.00000
21 -7.0704 2.00000
22 -6.9016 2.00000
23 -6.2753 2.00065
24 -6.1073 2.02007
25 -5.8860 1.99056
26 0.2531 0.00000
27 0.3885 0.00000
28 0.5303 0.00000
29 0.6226 0.00000
30 1.0855 0.00000
31 1.1899 0.00000
32 1.3552 0.00000
33 1.4257 0.00000
34 1.4901 0.00000
35 1.7030 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
13.690 -16.775 -0.029 -0.022 0.002 0.037 0.027 -0.002
-16.775 20.585 0.037 0.028 -0.002 -0.047 -0.035 0.003
-0.029 0.037 -10.252 0.013 -0.040 12.665 -0.018 0.053
-0.022 0.028 0.013 -10.259 0.061 -0.018 12.674 -0.082
0.002 -0.002 -0.040 0.061 -10.363 0.053 -0.082 12.813
0.037 -0.047 12.665 -0.018 0.053 -15.566 0.024 -0.071
0.027 -0.035 -0.018 12.674 -0.082 0.024 -15.577 0.110
-0.002 0.003 0.053 -0.082 12.813 -0.071 0.110 -15.764
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.099 0.076 -0.013 0.040 0.030 -0.004
0.576 0.139 0.095 0.069 -0.005 0.018 0.013 -0.001
0.099 0.095 2.248 -0.028 0.074 0.270 -0.018 0.054
0.076 0.069 -0.028 2.289 -0.123 -0.018 0.283 -0.084
-0.013 -0.005 0.074 -0.123 2.481 0.054 -0.084 0.423
0.040 0.018 0.270 -0.018 0.054 0.036 -0.006 0.015
0.030 0.013 -0.018 0.283 -0.084 -0.006 0.041 -0.024
-0.004 -0.001 0.054 -0.084 0.423 0.015 -0.024 0.081
------------------------ 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 324.65003 1147.76046 -383.38208 -71.10445 -140.47970 -682.80529
Hartree 980.36689 1621.65355 454.31744 -52.50366 -90.68475 -443.56007
E(xc) -204.33541 -203.91145 -204.76628 0.04662 -0.18397 -0.61274
Local -1879.99239 -3330.16756 -661.28292 124.84598 223.84172 1102.81387
n-local 14.53051 14.45734 16.13597 -0.81719 0.87336 1.09536
augment 7.40815 6.95220 7.85933 0.06508 0.13863 0.71449
Kinetic 746.11841 732.64649 760.89055 -0.63242 6.63406 21.94486
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7207375 -3.0759125 -2.6949425 -0.1000396 0.1393416 -0.4095233
in kB -5.9612813 -4.9281573 -4.3177759 -0.1602812 0.2232500 -0.6561290
external PRESSURE = -5.0690715 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
-----------------------------------------------------------------------------------------------
-.402E+02 0.174E+03 0.605E+02 0.410E+02 -.185E+03 -.694E+02 -.261E+00 0.121E+02 0.875E+01 0.644E-04 -.692E-04 -.135E-03
-.185E+03 -.657E+02 0.981E+02 0.201E+03 0.718E+02 -.105E+03 -.164E+02 -.612E+01 0.695E+01 -.826E-06 0.860E-05 -.484E-04
0.965E+02 0.520E+02 -.207E+03 -.978E+02 -.569E+02 0.230E+03 0.127E+01 0.547E+01 -.232E+02 -.197E-03 0.242E-03 -.639E-03
0.126E+03 -.123E+03 0.858E+02 -.141E+03 0.123E+03 -.102E+03 0.160E+02 -.320E+00 0.161E+02 0.114E-03 0.216E-03 -.413E-04
0.103E+03 0.147E+03 -.189E+02 -.105E+03 -.149E+03 0.191E+02 0.226E+01 0.240E+01 0.677E-01 0.164E-03 -.506E-03 -.444E-03
-.161E+03 0.893E+02 0.374E+02 0.164E+03 -.909E+02 -.378E+02 -.359E+01 0.135E+01 0.464E+00 -.169E-03 0.273E-03 -.510E-04
0.102E+03 -.105E+03 -.128E+03 -.103E+03 0.107E+03 0.130E+03 0.519E+00 -.310E+01 -.844E+00 -.200E-04 0.714E-03 -.191E-03
-.496E+02 -.159E+03 0.784E+02 0.505E+02 0.162E+03 -.791E+02 -.126E+01 -.345E+01 0.774E+00 0.153E-04 -.242E-03 0.511E-04
0.631E+01 0.403E+02 -.321E+02 -.613E+01 -.428E+02 0.340E+02 -.160E+00 0.254E+01 -.196E+01 -.134E-04 -.570E-04 -.271E-04
0.439E+02 0.193E+02 0.277E+02 -.463E+02 -.196E+02 -.298E+02 0.240E+01 0.261E+00 0.203E+01 0.321E-04 -.171E-04 0.182E-04
-.265E+02 0.261E+02 0.413E+02 0.274E+02 -.274E+02 -.439E+02 -.896E+00 0.143E+01 0.269E+01 -.190E-04 0.192E-04 0.157E-04
-.434E+02 0.126E+02 -.285E+02 0.454E+02 -.130E+02 0.307E+02 -.211E+01 0.249E+00 -.231E+01 -.274E-04 0.224E-04 -.254E-04
0.491E+02 -.197E+02 -.112E+02 -.521E+02 0.204E+02 0.113E+02 0.306E+01 -.863E+00 0.730E-01 0.436E-04 0.260E-04 0.227E-04
-.111E+02 -.287E+02 -.461E+02 0.127E+02 0.301E+02 0.483E+02 -.161E+01 -.142E+01 -.230E+01 -.287E-04 0.575E-04 -.930E-05
-.114E+01 -.961E+01 0.144E+02 0.325E+01 0.135E+02 -.172E+02 -.204E+01 -.386E+01 0.266E+01 -.800E-06 -.353E-04 0.359E-04
0.326E+01 -.258E+02 0.487E+02 -.386E+01 0.268E+02 -.517E+02 0.605E+00 -.948E+00 0.302E+01 0.549E-05 -.423E-05 0.283E-04
-.275E+02 -.413E+02 -.173E+02 0.290E+02 0.437E+02 0.192E+02 -.134E+01 -.225E+01 -.189E+01 -.583E-04 -.263E-04 -.237E-04
0.170E+02 0.946E+01 -.113E+02 -.191E+02 -.135E+02 0.140E+02 0.205E+01 0.385E+01 -.267E+01 0.359E-04 0.257E-04 -.933E-06
-----------------------------------------------------------------------------------------------
0.148E+01 -.733E+01 -.838E+01 -.213E-13 0.586E-13 0.693E-13 -.149E+01 0.735E+01 0.839E+01 -.594E-04 0.647E-03 -.146E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74120 2.26817 4.96921 0.583233 0.254836 -0.203376
5.97943 4.61136 4.25347 -0.165145 -0.070753 0.045163
3.09018 3.47884 6.76122 -0.065068 0.538753 -0.101867
3.50873 5.49785 5.02080 0.593339 0.224721 -0.573359
3.35068 2.15356 5.81663 -0.298862 -0.023432 0.255826
6.16102 3.00115 4.53118 -0.200861 -0.260303 0.076670
2.91307 5.11341 6.49084 -0.166151 -0.509368 0.502770
4.96978 5.90523 4.33223 -0.384256 -0.200233 0.046322
3.42943 0.97955 6.72454 0.028646 0.085633 0.008521
2.22183 2.02716 4.85320 0.032632 -0.058652 -0.061862
6.59084 2.33212 3.26973 0.034110 0.086356 0.094295
7.16475 2.87144 5.63290 -0.101924 -0.078323 -0.098394
1.47709 5.50934 6.46846 0.038812 -0.113236 0.086922
3.67760 5.79606 7.57529 -0.047520 0.031764 -0.043580
3.42002 9.22727 5.04307 0.065079 0.047016 -0.119202
4.69200 6.35243 2.94351 -0.003621 0.071216 0.046804
5.59086 6.93627 5.19320 0.132734 0.120903 -0.006209
3.12235 8.66398 5.43112 -0.075177 -0.146899 0.044556
-----------------------------------------------------------------------------------
total drift: -0.015393 0.021359 0.011661
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2615265483 eV
energy without entropy= -91.2787774392 energy(sigma->0) = -91.26727685
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.977 0.004 4.215
2 1.236 2.974 0.005 4.215
3 1.240 2.956 0.006 4.202
4 1.240 2.965 0.006 4.210
5 0.674 0.960 0.310 1.944
6 0.670 0.943 0.299 1.912
7 0.675 0.957 0.301 1.933
8 0.674 0.951 0.297 1.922
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.154
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.69 1.23 26.09
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): 162.658
User time (sec): 161.834
System time (sec): 0.824
Elapsed time (sec): 162.800
Maximum memory used (kb): 895904.
Average memory used (kb): N/A
Minor page faults: 140332
Major page faults: 0
Voluntary context switches: 2432