iterations/neb0_image02_iter272_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 09:11:54
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 0.456 0.268 0.488- 6 1.63 5 1.64
2 0.535 0.494 0.365- 6 1.64 8 1.65
3 0.311 0.357 0.699- 7 1.65 5 1.65
4 0.254 0.611 0.609- 18 0.97 7 1.66
5 0.326 0.240 0.584- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.584 0.350 0.428- 11 1.49 12 1.50 1 1.63 2 1.64
7 0.241 0.502 0.733- 13 1.49 14 1.50 3 1.65 4 1.66
8 0.565 0.656 0.356- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.347 0.110 0.652- 5 1.49
10 0.204 0.238 0.497- 5 1.49
11 0.642 0.268 0.318- 6 1.49
12 0.682 0.375 0.537- 6 1.50
13 0.095 0.484 0.753- 7 1.49
14 0.311 0.553 0.856- 7 1.50
15 0.439 0.722 0.313- 8 1.48
16 0.674 0.684 0.259- 8 1.49
17 0.604 0.708 0.491- 8 1.50
18 0.341 0.651 0.593- 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)
0.456145200 0.268040610 0.487670450
0.534618920 0.494222430 0.365424250
0.311083970 0.357396170 0.699121980
0.254123930 0.610870930 0.608674000
0.325772140 0.240411900 0.583635930
0.583577380 0.350121140 0.427740310
0.241235780 0.502394220 0.733408900
0.564824350 0.655758140 0.355919550
0.346978880 0.110327170 0.652143950
0.204009900 0.237974900 0.497005470
0.642035980 0.268010580 0.318239420
0.682129760 0.375040970 0.537479830
0.094501510 0.484180360 0.752691370
0.310788700 0.553389780 0.855593570
0.439101230 0.721515140 0.312762830
0.674499180 0.683666310 0.258883270
0.603594860 0.708248670 0.491165050
0.341064750 0.650948780 0.593497630
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)
0.45614520 0.26804061 0.48767045
0.53461892 0.49422243 0.36542425
0.31108397 0.35739617 0.69912198
0.25412393 0.61087093 0.60867400
0.32577214 0.24041190 0.58363593
0.58357738 0.35012114 0.42774031
0.24123578 0.50239422 0.73340890
0.56482435 0.65575814 0.35591955
0.34697888 0.11032717 0.65214395
0.20400990 0.23797490 0.49700547
0.64203598 0.26801058 0.31823942
0.68212976 0.37504097 0.53747983
0.09450151 0.48418036 0.75269137
0.31078870 0.55338978 0.85559357
0.43910123 0.72151514 0.31276283
0.67449918 0.68366631 0.25888327
0.60359486 0.70824867 0.49116505
0.34106475 0.65094878 0.59349763
position of ions in cartesian coordinates (Angst):
4.56145200 2.68040610 4.87670450
5.34618920 4.94222430 3.65424250
3.11083970 3.57396170 6.99121980
2.54123930 6.10870930 6.08674000
3.25772140 2.40411900 5.83635930
5.83577380 3.50121140 4.27740310
2.41235780 5.02394220 7.33408900
5.64824350 6.55758140 3.55919550
3.46978880 1.10327170 6.52143950
2.04009900 2.37974900 4.97005470
6.42035980 2.68010580 3.18239420
6.82129760 3.75040970 5.37479830
0.94501510 4.84180360 7.52691370
3.10788700 5.53389780 8.55593570
4.39101230 7.21515140 3.12762830
6.74499180 6.83666310 2.58883270
6.03594860 7.08248670 4.91165050
3.41064750 6.50948780 5.93497630
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1345
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3654217E+03 (-0.1429466E+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 = 826.34808061
-Hartree energ DENC = -2621.57820926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77160925
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00821464
eigenvalues EBANDS = -271.83633939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.42174455 eV
energy without entropy = 365.42995920 energy(sigma->0) = 365.42448277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3640101E+03 (-0.3525251E+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 = 826.34808061
-Hartree energ DENC = -2621.57820926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77160925
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00149983
eigenvalues EBANDS = -635.85616059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.41163782 eV
energy without entropy = 1.41013799 energy(sigma->0) = 1.41113788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9695585E+02 (-0.9662369E+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 = 826.34808061
-Hartree energ DENC = -2621.57820926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77160925
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02312966
eigenvalues EBANDS = -732.83364542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.54421717 eV
energy without entropy = -95.56734684 energy(sigma->0) = -95.55192706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4667507E+01 (-0.4656828E+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 = 826.34808061
-Hartree energ DENC = -2621.57820926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77160925
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02846390
eigenvalues EBANDS = -737.50648664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21172416 eV
energy without entropy = -100.24018805 energy(sigma->0) = -100.22121212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9268833E-01 (-0.9265731E-01)
number of electron 49.9999996 magnetization
augmentation part 2.6698551 magnetization
Broyden mixing:
rms(total) = 0.22163E+01 rms(broyden)= 0.22153E+01
rms(prec ) = 0.27280E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.34808061
-Hartree energ DENC = -2621.57820926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77160925
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02817759
eigenvalues EBANDS = -737.59888866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30441249 eV
energy without entropy = -100.33259008 energy(sigma->0) = -100.31380502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8644451E+01 (-0.3093263E+01)
number of electron 49.9999999 magnetization
augmentation part 2.1066186 magnetization
Broyden mixing:
rms(total) = 0.11682E+01 rms(broyden)= 0.11678E+01
rms(prec ) = 0.13006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
1.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.34808061
-Hartree energ DENC = -2724.56132560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54798478
PAW double counting = 3097.35400158 -3035.76102870
entropy T*S EENTRO = 0.02880201
eigenvalues EBANDS = -631.25162778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65996192 eV
energy without entropy = -91.68876392 energy(sigma->0) = -91.66956258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8127021E+00 (-0.1808559E+00)
number of electron 49.9999999 magnetization
augmentation part 2.0188097 magnetization
Broyden mixing:
rms(total) = 0.48424E+00 rms(broyden)= 0.48417E+00
rms(prec ) = 0.58970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
1.1430 1.3725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.34808061
-Hartree energ DENC = -2750.62245800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.63659660
PAW double counting = 4714.38792646 -4652.89972524
entropy T*S EENTRO = 0.02689423
eigenvalues EBANDS = -606.35972564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84725979 eV
energy without entropy = -90.87415402 energy(sigma->0) = -90.85622453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3767486E+00 (-0.5489946E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0416242 magnetization
Broyden mixing:
rms(total) = 0.16961E+00 rms(broyden)= 0.16960E+00
rms(prec ) = 0.22915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
2.1917 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.34808061
-Hartree energ DENC = -2765.29924783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.86597791
PAW double counting = 5417.98129623 -5356.49061627
entropy T*S EENTRO = 0.02474243
eigenvalues EBANDS = -592.53589542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47051115 eV
energy without entropy = -90.49525358 energy(sigma->0) = -90.47875862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8348241E-01 (-0.1309996E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0453462 magnetization
Broyden mixing:
rms(total) = 0.42455E-01 rms(broyden)= 0.42432E-01
rms(prec ) = 0.83135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5239
2.3987 1.1106 1.1106 1.4757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.34808061
-Hartree energ DENC = -2780.99891010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89305612
PAW double counting = 5720.28704894 -5658.84950402
entropy T*S EENTRO = 0.02409629
eigenvalues EBANDS = -577.72604777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38702874 eV
energy without entropy = -90.41112503 energy(sigma->0) = -90.39506084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4099607E-02 (-0.4473275E-02)
number of electron 49.9999999 magnetization
augmentation part 2.0353290 magnetization
Broyden mixing:
rms(total) = 0.32405E-01 rms(broyden)= 0.32390E-01
rms(prec ) = 0.54680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
2.1882 2.1882 0.9389 1.1402 1.1402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.34808061
-Hartree energ DENC = -2789.06929708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24906052
PAW double counting = 5760.43589074 -5699.01365461
entropy T*S EENTRO = 0.02372049
eigenvalues EBANDS = -569.99188099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38292913 eV
energy without entropy = -90.40664962 energy(sigma->0) = -90.39083596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.4544280E-02 (-0.9313440E-03)
number of electron 49.9999999 magnetization
augmentation part 2.0401037 magnetization
Broyden mixing:
rms(total) = 0.11866E-01 rms(broyden)= 0.11857E-01
rms(prec ) = 0.31189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5235
2.6341 2.1276 1.0508 1.0508 1.1389 1.1389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.34808061
-Hartree energ DENC = -2789.75591823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17572487
PAW double counting = 5701.80508621 -5640.34628078
entropy T*S EENTRO = 0.02394521
eigenvalues EBANDS = -569.27326250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38747341 eV
energy without entropy = -90.41141863 energy(sigma->0) = -90.39545515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2008770E-02 (-0.4606559E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0404775 magnetization
Broyden mixing:
rms(total) = 0.11477E-01 rms(broyden)= 0.11474E-01
rms(prec ) = 0.22687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5302
2.6685 2.6685 1.1696 1.1696 0.9655 1.0347 1.0347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.34808061
-Hartree energ DENC = -2792.46597407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27587062
PAW double counting = 5712.28273882 -5650.82102753
entropy T*S EENTRO = 0.02370838
eigenvalues EBANDS = -566.66803021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38948218 eV
energy without entropy = -90.41319057 energy(sigma->0) = -90.39738498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.3296997E-02 (-0.1814766E-03)
number of electron 49.9999999 magnetization
augmentation part 2.0398416 magnetization
Broyden mixing:
rms(total) = 0.85339E-02 rms(broyden)= 0.85315E-02
rms(prec ) = 0.14836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6053
3.0820 2.2677 2.2677 0.9436 1.1102 1.1102 1.0304 1.0304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.34808061
-Hartree energ DENC = -2793.60654763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27088221
PAW double counting = 5693.86446264 -5632.39497374
entropy T*S EENTRO = 0.02348551
eigenvalues EBANDS = -565.53331998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39277918 eV
energy without entropy = -90.41626469 energy(sigma->0) = -90.40060768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2828166E-02 (-0.9995860E-04)
number of electron 49.9999999 magnetization
augmentation part 2.0385301 magnetization
Broyden mixing:
rms(total) = 0.59966E-02 rms(broyden)= 0.59948E-02
rms(prec ) = 0.92951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7393
4.4207 2.5903 2.2635 1.1777 1.1777 1.0873 0.9330 1.0017 1.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.34808061
-Hartree energ DENC = -2794.93549406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31363688
PAW double counting = 5706.65874559 -5645.18946841
entropy T*S EENTRO = 0.02345626
eigenvalues EBANDS = -564.24971542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39560735 eV
energy without entropy = -90.41906361 energy(sigma->0) = -90.40342610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1770850E-02 (-0.3139429E-04)
number of electron 49.9999999 magnetization
augmentation part 2.0381902 magnetization
Broyden mixing:
rms(total) = 0.29556E-02 rms(broyden)= 0.29546E-02
rms(prec ) = 0.50429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8460
5.5255 2.7326 2.2153 1.7641 1.0498 1.0498 1.1228 1.1228 0.9386 0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.34808061
-Hartree energ DENC = -2795.41650703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31770287
PAW double counting = 5702.32354377 -5640.85449754
entropy T*S EENTRO = 0.02343143
eigenvalues EBANDS = -563.77428350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39737820 eV
energy without entropy = -90.42080963 energy(sigma->0) = -90.40518868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1557165E-02 (-0.4975195E-04)
number of electron 49.9999999 magnetization
augmentation part 2.0394003 magnetization
Broyden mixing:
rms(total) = 0.34060E-02 rms(broyden)= 0.34032E-02
rms(prec ) = 0.46296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8077
5.7431 2.7757 2.5347 1.6856 1.0301 1.0301 1.1241 1.1241 1.0002 1.0002
0.8366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.34808061
-Hartree energ DENC = -2795.36224020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30535715
PAW double counting = 5699.24450216 -5637.77347285
entropy T*S EENTRO = 0.02349512
eigenvalues EBANDS = -563.81980854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39893536 eV
energy without entropy = -90.42243048 energy(sigma->0) = -90.40676707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4935467E-03 (-0.1647130E-04)
number of electron 49.9999999 magnetization
augmentation part 2.0389775 magnetization
Broyden mixing:
rms(total) = 0.21375E-02 rms(broyden)= 0.21367E-02
rms(prec ) = 0.27540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7573
6.0376 2.8498 2.4823 1.7616 1.0493 1.0493 1.1597 1.1597 1.0026 1.0026
0.7664 0.7664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.34808061
-Hartree energ DENC = -2795.45642557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30937649
PAW double counting = 5702.80709569 -5641.33760826
entropy T*S EENTRO = 0.02353349
eigenvalues EBANDS = -563.72863256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39942891 eV
energy without entropy = -90.42296240 energy(sigma->0) = -90.40727340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1038705E-03 (-0.4266202E-05)
number of electron 49.9999999 magnetization
augmentation part 2.0389248 magnetization
Broyden mixing:
rms(total) = 0.15313E-02 rms(broyden)= 0.15307E-02
rms(prec ) = 0.20786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8021
6.5446 3.1694 2.6120 2.0001 1.0556 1.0556 1.2794 1.1247 1.1247 0.9387
0.9387 0.7918 0.7918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.34808061
-Hartree energ DENC = -2795.43733674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30782802
PAW double counting = 5702.84015289 -5641.37065008
entropy T*S EENTRO = 0.02351024
eigenvalues EBANDS = -563.74626891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39953278 eV
energy without entropy = -90.42304302 energy(sigma->0) = -90.40736952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) :-0.1837799E-03 (-0.2755865E-05)
number of electron 49.9999999 magnetization
augmentation part 2.0388012 magnetization
Broyden mixing:
rms(total) = 0.85113E-03 rms(broyden)= 0.85064E-03
rms(prec ) = 0.11376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8709
7.0632 3.8175 2.5946 2.2637 1.5078 0.9688 0.9688 1.0165 1.0165 1.1266
1.1266 0.9900 0.9185 0.8138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.34808061
-Hartree energ DENC = -2795.43505074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30695557
PAW double counting = 5703.00979359 -5641.54047532
entropy T*S EENTRO = 0.02347105
eigenvalues EBANDS = -563.74764251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39971656 eV
energy without entropy = -90.42318761 energy(sigma->0) = -90.40754024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1018879E-03 (-0.2159830E-05)
number of electron 49.9999999 magnetization
augmentation part 2.0388719 magnetization
Broyden mixing:
rms(total) = 0.47378E-03 rms(broyden)= 0.47326E-03
rms(prec ) = 0.61598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8249
7.1307 3.9471 2.5758 2.3553 1.5621 1.1503 1.1503 1.0492 1.0492 0.8867
0.8867 0.9683 0.9683 0.8468 0.8468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.34808061
-Hartree energ DENC = -2795.40247646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30482113
PAW double counting = 5702.35136584 -5640.88166229
entropy T*S EENTRO = 0.02345178
eigenvalues EBANDS = -563.77855024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39981845 eV
energy without entropy = -90.42327022 energy(sigma->0) = -90.40763571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.4011592E-04 (-0.6420964E-06)
number of electron 49.9999999 magnetization
augmentation part 2.0388852 magnetization
Broyden mixing:
rms(total) = 0.43252E-03 rms(broyden)= 0.43243E-03
rms(prec ) = 0.54969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8771
7.4201 4.3907 2.6118 2.6118 1.8960 0.9892 0.9892 1.0589 1.0589 1.1561
1.1561 1.0625 1.0625 0.9263 0.8221 0.8221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.34808061
-Hartree energ DENC = -2795.39611702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30474829
PAW double counting = 5702.30267763 -5640.83306432
entropy T*S EENTRO = 0.02345431
eigenvalues EBANDS = -563.78478925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39985856 eV
energy without entropy = -90.42331287 energy(sigma->0) = -90.40767667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.2340463E-04 (-0.4314223E-06)
number of electron 49.9999999 magnetization
augmentation part 2.0388742 magnetization
Broyden mixing:
rms(total) = 0.26821E-03 rms(broyden)= 0.26811E-03
rms(prec ) = 0.34153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8557
7.5438 4.5211 2.7431 2.4973 1.8624 1.0689 1.0689 1.0707 1.0707 1.1334
1.1334 1.1059 1.1059 0.9036 0.9036 0.9068 0.9068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.34808061
-Hartree energ DENC = -2795.39052690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30471162
PAW double counting = 5702.31787602 -5640.84827916
entropy T*S EENTRO = 0.02345920
eigenvalues EBANDS = -563.79035455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39988197 eV
energy without entropy = -90.42334117 energy(sigma->0) = -90.40770170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.3093726E-05 (-0.1146478E-06)
number of electron 49.9999999 magnetization
augmentation part 2.0388742 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.34808061
-Hartree energ DENC = -2795.38994750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30468187
PAW double counting = 5702.28343168 -5640.81380622
entropy T*S EENTRO = 0.02345929
eigenvalues EBANDS = -563.79093598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39988506 eV
energy without entropy = -90.42334435 energy(sigma->0) = -90.40770483
--------------------------------------------------------------------------------------------------------
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 -79.7568 2 -79.7322 3 -79.6218 4 -79.6078 5 -93.1713
6 -93.1581 7 -92.9325 8 -92.8613 9 -39.7267 10 -39.6739
11 -39.6550 12 -39.6662 13 -39.5278 14 -39.5047 15 -39.8379
16 -39.8490 17 -39.8354 18 -43.9634
E-fermi : -5.8462 XC(G=0): -2.6788 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2092 2.00000
2 -24.0271 2.00000
3 -23.6787 2.00000
4 -23.3603 2.00000
5 -14.1473 2.00000
6 -13.3273 2.00000
7 -12.6228 2.00000
8 -11.6136 2.00000
9 -10.5696 2.00000
10 -9.7212 2.00000
11 -9.4892 2.00000
12 -9.2427 2.00000
13 -9.0225 2.00000
14 -8.6582 2.00000
15 -8.4457 2.00000
16 -8.2132 2.00000
17 -8.0010 2.00000
18 -7.7058 2.00000
19 -7.1408 2.00000
20 -6.8387 2.00000
21 -6.7481 2.00000
22 -6.5674 2.00000
23 -6.3773 2.00112
24 -6.1595 2.04925
25 -5.9933 1.94335
26 -0.1356 0.00000
27 0.0881 0.00000
28 0.5086 0.00000
29 0.6015 0.00000
30 0.6852 0.00000
31 1.0813 0.00000
32 1.4057 0.00000
33 1.4761 0.00000
34 1.5522 0.00000
35 1.7159 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2096 2.00000
2 -24.0276 2.00000
3 -23.6792 2.00000
4 -23.3608 2.00000
5 -14.1475 2.00000
6 -13.3277 2.00000
7 -12.6234 2.00000
8 -11.6139 2.00000
9 -10.5693 2.00000
10 -9.7209 2.00000
11 -9.4919 2.00000
12 -9.2429 2.00000
13 -9.0221 2.00000
14 -8.6586 2.00000
15 -8.4461 2.00000
16 -8.2124 2.00000
17 -8.0019 2.00000
18 -7.7069 2.00000
19 -7.1434 2.00000
20 -6.8401 2.00000
21 -6.7485 2.00000
22 -6.5685 2.00000
23 -6.3795 2.00107
24 -6.1527 2.05236
25 -6.0003 1.96409
26 -0.1031 0.00000
27 0.1691 0.00000
28 0.5549 0.00000
29 0.6191 0.00000
30 0.7287 0.00000
31 0.8640 0.00000
32 1.2419 0.00000
33 1.4329 0.00000
34 1.6158 0.00000
35 1.7087 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2096 2.00000
2 -24.0276 2.00000
3 -23.6793 2.00000
4 -23.3607 2.00000
5 -14.1473 2.00000
6 -13.3276 2.00000
7 -12.6240 2.00000
8 -11.6142 2.00000
9 -10.5673 2.00000
10 -9.7236 2.00000
11 -9.4897 2.00000
12 -9.2435 2.00000
13 -9.0225 2.00000
14 -8.6573 2.00000
15 -8.4463 2.00000
16 -8.2156 2.00000
17 -8.0045 2.00000
18 -7.7046 2.00000
19 -7.1408 2.00000
20 -6.8414 2.00000
21 -6.7509 2.00000
22 -6.5699 2.00000
23 -6.3741 2.00122
24 -6.1605 2.04878
25 -5.9902 1.93323
26 -0.1215 0.00000
27 0.1876 0.00000
28 0.4958 0.00000
29 0.5927 0.00000
30 0.8410 0.00000
31 0.9876 0.00000
32 1.0313 0.00000
33 1.4120 0.00000
34 1.5511 0.00000
35 1.6740 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2097 2.00000
2 -24.0276 2.00000
3 -23.6793 2.00000
4 -23.3607 2.00000
5 -14.1476 2.00000
6 -13.3274 2.00000
7 -12.6234 2.00000
8 -11.6142 2.00000
9 -10.5696 2.00000
10 -9.7218 2.00000
11 -9.4898 2.00000
12 -9.2446 2.00000
13 -9.0213 2.00000
14 -8.6579 2.00000
15 -8.4464 2.00000
16 -8.2143 2.00000
17 -8.0023 2.00000
18 -7.7061 2.00000
19 -7.1424 2.00000
20 -6.8381 2.00000
21 -6.7486 2.00000
22 -6.5682 2.00000
23 -6.3786 2.00109
24 -6.1607 2.04869
25 -5.9938 1.94473
26 -0.1082 0.00000
27 0.1684 0.00000
28 0.4948 0.00000
29 0.5743 0.00000
30 0.7612 0.00000
31 0.9965 0.00000
32 1.1545 0.00000
33 1.4299 0.00000
34 1.5415 0.00000
35 1.6626 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2096 2.00000
2 -24.0277 2.00000
3 -23.6792 2.00000
4 -23.3607 2.00000
5 -14.1473 2.00000
6 -13.3276 2.00000
7 -12.6242 2.00000
8 -11.6140 2.00000
9 -10.5667 2.00000
10 -9.7227 2.00000
11 -9.4921 2.00000
12 -9.2433 2.00000
13 -9.0216 2.00000
14 -8.6573 2.00000
15 -8.4463 2.00000
16 -8.2146 2.00000
17 -8.0046 2.00000
18 -7.7049 2.00000
19 -7.1426 2.00000
20 -6.8420 2.00000
21 -6.7504 2.00000
22 -6.5697 2.00000
23 -6.3752 2.00118
24 -6.1531 2.05217
25 -5.9965 1.95327
26 -0.0858 0.00000
27 0.2268 0.00000
28 0.5264 0.00000
29 0.6862 0.00000
30 0.8116 0.00000
31 0.9427 0.00000
32 1.1591 0.00000
33 1.2747 0.00000
34 1.4591 0.00000
35 1.5805 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2096 2.00000
2 -24.0276 2.00000
3 -23.6793 2.00000
4 -23.3607 2.00000
5 -14.1474 2.00000
6 -13.3273 2.00000
7 -12.6243 2.00000
8 -11.6143 2.00000
9 -10.5669 2.00000
10 -9.7238 2.00000
11 -9.4898 2.00000
12 -9.2449 2.00000
13 -9.0207 2.00000
14 -8.6563 2.00000
15 -8.4467 2.00000
16 -8.2162 2.00000
17 -8.0051 2.00000
18 -7.7042 2.00000
19 -7.1415 2.00000
20 -6.8399 2.00000
21 -6.7507 2.00000
22 -6.5698 2.00000
23 -6.3744 2.00121
24 -6.1611 2.04849
25 -5.9899 1.93228
26 -0.1030 0.00000
27 0.2218 0.00000
28 0.5530 0.00000
29 0.6237 0.00000
30 0.8075 0.00000
31 0.9842 0.00000
32 1.1112 0.00000
33 1.2355 0.00000
34 1.4914 0.00000
35 1.6411 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2096 2.00000
2 -24.0276 2.00000
3 -23.6792 2.00000
4 -23.3608 2.00000
5 -14.1476 2.00000
6 -13.3274 2.00000
7 -12.6235 2.00000
8 -11.6140 2.00000
9 -10.5690 2.00000
10 -9.7210 2.00000
11 -9.4919 2.00000
12 -9.2443 2.00000
13 -9.0205 2.00000
14 -8.6576 2.00000
15 -8.4464 2.00000
16 -8.2132 2.00000
17 -8.0023 2.00000
18 -7.7062 2.00000
19 -7.1444 2.00000
20 -6.8387 2.00000
21 -6.7484 2.00000
22 -6.5684 2.00000
23 -6.3799 2.00106
24 -6.1529 2.05229
25 -6.0003 1.96426
26 -0.0840 0.00000
27 0.2207 0.00000
28 0.5767 0.00000
29 0.6209 0.00000
30 0.7747 0.00000
31 0.9875 0.00000
32 1.2130 0.00000
33 1.3002 0.00000
34 1.4145 0.00000
35 1.6108 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2091 2.00000
2 -24.0273 2.00000
3 -23.6789 2.00000
4 -23.3603 2.00000
5 -14.1472 2.00000
6 -13.3270 2.00000
7 -12.6241 2.00000
8 -11.6137 2.00000
9 -10.5662 2.00000
10 -9.7226 2.00000
11 -9.4918 2.00000
12 -9.2443 2.00000
13 -9.0196 2.00000
14 -8.6558 2.00000
15 -8.4462 2.00000
16 -8.2147 2.00000
17 -8.0049 2.00000
18 -7.7039 2.00000
19 -7.1429 2.00000
20 -6.8401 2.00000
21 -6.7499 2.00000
22 -6.5693 2.00000
23 -6.3752 2.00118
24 -6.1528 2.05232
25 -5.9959 1.95128
26 -0.0607 0.00000
27 0.2591 0.00000
28 0.5010 0.00000
29 0.6915 0.00000
30 0.9083 0.00000
31 1.0720 0.00000
32 1.1208 0.00000
33 1.2899 0.00000
34 1.3597 0.00000
35 1.5091 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
13.693 -16.779 -0.028 -0.017 -0.000 0.035 0.021 0.000
-16.779 20.590 0.035 0.021 0.000 -0.045 -0.027 -0.000
-0.028 0.035 -10.260 0.026 -0.049 12.675 -0.035 0.065
-0.017 0.021 0.026 -10.275 0.069 -0.035 12.695 -0.092
-0.000 0.000 -0.049 0.069 -10.346 0.065 -0.092 12.791
0.035 -0.045 12.675 -0.035 0.065 -15.578 0.047 -0.087
0.021 -0.027 -0.035 12.695 -0.092 0.047 -15.606 0.124
0.000 -0.000 0.065 -0.092 12.791 -0.087 0.124 -15.734
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.097 0.056 0.003 0.039 0.023 0.001
0.583 0.140 0.089 0.054 0.000 0.017 0.011 0.000
0.097 0.089 2.278 -0.052 0.099 0.281 -0.036 0.066
0.056 0.054 -0.052 2.315 -0.141 -0.035 0.303 -0.095
0.003 0.000 0.099 -0.141 2.452 0.066 -0.095 0.399
0.039 0.017 0.281 -0.035 0.066 0.039 -0.010 0.019
0.023 0.011 -0.036 0.303 -0.095 -0.010 0.046 -0.027
0.001 0.000 0.066 -0.095 0.399 0.019 -0.027 0.074
------------------------ 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 14.30367 820.80759 -8.76527 11.18870 -165.66727 -605.00088
Hartree 746.97778 1281.29079 767.12690 -24.10567 -94.45263 -425.17404
E(xc) -204.05010 -203.52596 -204.26649 0.16331 -0.18030 -0.35006
Local -1335.36572 -2661.65174 -1350.47950 23.71365 251.13236 1013.65011
n-local 16.92123 16.55420 16.10636 0.26001 -0.42124 -0.42434
augment 6.86789 6.79643 8.02013 -0.63098 0.45322 0.67445
Kinetic 743.56258 729.27752 761.09653 -10.70357 8.84858 16.40101
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2496042 -2.9181203 -3.6282917 -0.1145517 -0.2872921 -0.2237579
in kB -5.2064422 -4.6753462 -5.8131667 -0.1835322 -0.4602929 -0.3584998
external PRESSURE = -5.2316517 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
-----------------------------------------------------------------------------------------------
-.311E+02 0.150E+03 0.561E+02 0.310E+02 -.162E+03 -.629E+02 -.547E-01 0.113E+02 0.693E+01 0.680E-03 -.690E-03 -.296E-03
-.147E+02 -.428E+02 0.122E+03 -.104E+01 0.387E+02 -.133E+03 0.158E+02 0.391E+01 0.106E+02 0.308E-03 0.221E-04 0.277E-03
0.145E+02 0.724E+02 -.159E+03 -.369E+01 -.778E+02 0.175E+03 -.107E+02 0.512E+01 -.160E+02 -.561E-04 0.322E-04 0.525E-03
0.111E+03 -.154E+03 0.487E+02 -.145E+03 0.158E+03 -.665E+02 0.341E+02 -.456E+01 0.178E+02 0.398E-03 0.364E-03 0.604E-03
0.911E+02 0.146E+03 -.926E+00 -.937E+02 -.148E+03 0.707E+00 0.262E+01 0.295E+01 0.242E+00 0.335E-03 -.688E-04 0.190E-03
-.155E+03 0.639E+02 0.297E+02 0.158E+03 -.651E+02 -.295E+02 -.364E+01 0.118E+01 -.216E+00 -.139E-03 -.536E-03 0.327E-03
0.862E+02 -.467E+02 -.140E+03 -.876E+02 0.483E+02 0.142E+03 0.129E+01 -.145E+01 -.207E+01 0.552E-04 -.250E-03 0.343E-03
-.490E+02 -.142E+03 0.441E+02 0.491E+02 0.145E+03 -.442E+02 -.123E+00 -.302E+01 0.207E+00 0.784E-04 0.378E-03 0.113E-03
0.153E+01 0.456E+02 -.216E+02 -.107E+01 -.484E+02 0.231E+02 -.455E+00 0.280E+01 -.148E+01 -.156E-04 -.151E-03 0.792E-04
0.436E+02 0.176E+02 0.257E+02 -.461E+02 -.176E+02 -.275E+02 0.255E+01 0.541E-01 0.183E+01 -.657E-04 -.657E-04 0.483E-04
-.291E+02 0.291E+02 0.347E+02 0.304E+02 -.308E+02 -.370E+02 -.125E+01 0.176E+01 0.235E+01 -.525E-05 -.979E-04 -.994E-05
-.432E+02 0.108E+01 -.276E+02 0.452E+02 -.578E+00 0.299E+02 -.205E+01 -.499E+00 -.229E+01 0.305E-04 -.336E-04 0.667E-04
0.479E+02 0.447E+00 -.188E+02 -.509E+02 -.796E+00 0.192E+02 0.312E+01 0.377E+00 -.410E+00 -.805E-04 -.294E-04 0.547E-04
-.101E+02 -.193E+02 -.444E+02 0.114E+02 0.203E+02 0.469E+02 -.144E+01 -.106E+01 -.256E+01 0.220E-04 0.527E-04 0.390E-04
0.238E+02 -.294E+02 0.209E+02 -.266E+02 0.308E+02 -.219E+02 0.270E+01 -.139E+01 0.931E+00 0.131E-04 0.101E-03 0.185E-04
-.305E+02 -.186E+02 0.278E+02 0.328E+02 0.192E+02 -.298E+02 -.230E+01 -.589E+00 0.204E+01 0.857E-05 0.786E-04 -.235E-04
-.202E+02 -.279E+02 -.254E+02 0.210E+02 0.289E+02 0.281E+02 -.816E+00 -.107E+01 -.271E+01 -.380E-04 0.493E-04 0.422E-04
-.690E+02 -.587E+02 0.116E+02 0.765E+02 0.623E+02 -.132E+02 -.735E+01 -.359E+01 0.149E+01 0.305E-03 0.181E-03 0.333E-04
-----------------------------------------------------------------------------------------------
-.320E+02 -.122E+02 -.167E+02 -.711E-13 0.711E-13 -.249E-13 0.320E+02 0.122E+02 0.167E+02 0.183E-02 -.663E-03 0.243E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56145 2.68041 4.87670 -0.207042 -0.093869 0.098709
5.34619 4.94222 3.65424 0.070852 -0.167251 0.034262
3.11084 3.57396 6.99122 0.078391 -0.286565 -0.224088
2.54124 6.10871 6.08674 -0.053662 -0.102154 0.070997
3.25772 2.40412 5.83636 0.023873 0.221559 0.022882
5.83577 3.50121 4.27740 0.142076 0.059469 -0.060379
2.41236 5.02394 7.33409 -0.111101 0.167537 0.135715
5.64824 6.55758 3.55920 0.028209 0.008253 0.094150
3.46979 1.10327 6.52144 0.001438 0.007064 0.028809
2.04010 2.37975 4.97005 0.064494 0.006184 0.049112
6.42036 2.68011 3.18239 -0.016119 0.036037 0.032559
6.82130 3.75041 5.37480 -0.038697 0.002848 -0.046879
0.94502 4.84180 7.52691 0.110915 0.027947 -0.020326
3.10789 5.53390 8.55594 -0.067763 -0.052666 -0.084324
4.39101 7.21515 3.12763 -0.075767 0.094446 -0.056872
6.74499 6.83666 2.58883 0.004492 0.010614 0.001032
6.03595 7.08249 4.91165 -0.011436 -0.014848 -0.056480
3.41065 6.50949 5.93498 0.056848 0.075393 -0.018880
-----------------------------------------------------------------------------------
total drift: -0.004499 -0.001489 0.009010
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3998850610 eV
energy without entropy= -90.4233443545 energy(sigma->0) = -90.40770483
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.221
2 1.235 2.972 0.005 4.212
3 1.237 2.968 0.005 4.211
4 1.247 2.942 0.011 4.199
5 0.670 0.950 0.302 1.922
6 0.669 0.958 0.311 1.938
7 0.675 0.958 0.297 1.931
8 0.688 0.982 0.205 1.874
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 160.598
User time (sec): 159.790
System time (sec): 0.808
Elapsed time (sec): 160.843
Maximum memory used (kb): 894816.
Average memory used (kb): N/A
Minor page faults: 171617
Major page faults: 0
Voluntary context switches: 3375