iterations/neb0_image06_iter268_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 09:00:39
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 0.471 0.246 0.491- 5 1.63 6 1.64
2 0.581 0.488 0.515- 6 1.64 8 1.65
3 0.267 0.353 0.636- 5 1.64 7 1.64
4 0.328 0.578 0.508- 7 1.65 8 1.76
5 0.326 0.219 0.562- 10 1.48 9 1.49 1 1.63 3 1.64
6 0.608 0.333 0.468- 12 1.49 11 1.49 1 1.64 2 1.64
7 0.278 0.517 0.654- 14 1.49 13 1.51 3 1.64 4 1.65
8 0.493 0.613 0.457- 16 1.49 17 1.52 2 1.65 4 1.76
9 0.339 0.115 0.668- 5 1.49
10 0.234 0.180 0.453- 5 1.48
11 0.643 0.334 0.323- 6 1.49
12 0.717 0.279 0.554- 6 1.49
13 0.145 0.557 0.711- 7 1.51
14 0.383 0.566 0.749- 7 1.49
15 0.395 0.797 0.509-
16 0.475 0.620 0.309- 8 1.49
17 0.596 0.723 0.481- 8 1.52
18 0.332 0.755 0.485-
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)
0.470924550 0.246365700 0.490933650
0.581291950 0.487565700 0.514991310
0.267336570 0.353332290 0.636419380
0.328092270 0.577545730 0.507984970
0.326092390 0.219373720 0.561589090
0.608188010 0.332609120 0.468093370
0.278496920 0.516525410 0.653568100
0.492678720 0.613351990 0.456597370
0.339091830 0.115436660 0.667632160
0.233853680 0.179647920 0.452572100
0.642881500 0.334023010 0.323076530
0.716955840 0.278927610 0.554158190
0.144509500 0.557082530 0.711288370
0.382514380 0.566246090 0.748682380
0.394905070 0.796670770 0.508946820
0.475213230 0.620296030 0.308733990
0.595526230 0.722750830 0.480625910
0.331533380 0.754766990 0.485164580
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)
0.47092455 0.24636570 0.49093365
0.58129195 0.48756570 0.51499131
0.26733657 0.35333229 0.63641938
0.32809227 0.57754573 0.50798497
0.32609239 0.21937372 0.56158909
0.60818801 0.33260912 0.46809337
0.27849692 0.51652541 0.65356810
0.49267872 0.61335199 0.45659737
0.33909183 0.11543666 0.66763216
0.23385368 0.17964792 0.45257210
0.64288150 0.33402301 0.32307653
0.71695584 0.27892761 0.55415819
0.14450950 0.55708253 0.71128837
0.38251438 0.56624609 0.74868238
0.39490507 0.79667077 0.50894682
0.47521323 0.62029603 0.30873399
0.59552623 0.72275083 0.48062591
0.33153338 0.75476699 0.48516458
position of ions in cartesian coordinates (Angst):
4.70924550 2.46365700 4.90933650
5.81291950 4.87565700 5.14991310
2.67336570 3.53332290 6.36419380
3.28092270 5.77545730 5.07984970
3.26092390 2.19373720 5.61589090
6.08188010 3.32609120 4.68093370
2.78496920 5.16525410 6.53568100
4.92678720 6.13351990 4.56597370
3.39091830 1.15436660 6.67632160
2.33853680 1.79647920 4.52572100
6.42881500 3.34023010 3.23076530
7.16955840 2.78927610 5.54158190
1.44509500 5.57082530 7.11288370
3.82514380 5.66246090 7.48682380
3.94905070 7.96670770 5.08946820
4.75213230 6.20296030 3.08733990
5.95526230 7.22750830 4.80625910
3.31533380 7.54766990 4.85164580
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4059 (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) : 0.3735720E+03 (-0.1431418E+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 = 1170.90969208
-Hartree energ DENC = -2964.07633367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53229646
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00364635
eigenvalues EBANDS = -266.52216835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.57195087 eV
energy without entropy = 373.56830452 energy(sigma->0) = 373.57073542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3674711E+03 (-0.3547762E+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 = 1170.90969208
-Hartree energ DENC = -2964.07633367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53229646
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00409750
eigenvalues EBANDS = -633.99370787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.10086250 eV
energy without entropy = 6.09676500 energy(sigma->0) = 6.09949666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1009907E+03 (-0.1005834E+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 = 1170.90969208
-Hartree energ DENC = -2964.07633367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53229646
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02402805
eigenvalues EBANDS = -735.00430292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.88980200 eV
energy without entropy = -94.91383005 energy(sigma->0) = -94.89781135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4659627E+01 (-0.4644772E+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 = 1170.90969208
-Hartree energ DENC = -2964.07633367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53229646
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03363283
eigenvalues EBANDS = -739.67353483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.54942913 eV
energy without entropy = -99.58306196 energy(sigma->0) = -99.56064007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9547582E-01 (-0.9543141E-01)
number of electron 49.9999970 magnetization
augmentation part 2.6798768 magnetization
Broyden mixing:
rms(total) = 0.22330E+01 rms(broyden)= 0.22321E+01
rms(prec ) = 0.27349E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.90969208
-Hartree energ DENC = -2964.07633367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53229646
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03339830
eigenvalues EBANDS = -739.76877612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.64490495 eV
energy without entropy = -99.67830325 energy(sigma->0) = -99.65603772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8475459E+01 (-0.2997138E+01)
number of electron 49.9999973 magnetization
augmentation part 2.1106197 magnetization
Broyden mixing:
rms(total) = 0.11675E+01 rms(broyden)= 0.11671E+01
rms(prec ) = 0.12975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1810
1.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.90969208
-Hartree energ DENC = -3064.92427108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.16901244
PAW double counting = 3110.00795363 -3048.33805253
entropy T*S EENTRO = 0.01511071
eigenvalues EBANDS = -635.64404260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16944615 eV
energy without entropy = -91.18455686 energy(sigma->0) = -91.17448306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.7988317E+00 (-0.1741047E+00)
number of electron 49.9999973 magnetization
augmentation part 2.0207819 magnetization
Broyden mixing:
rms(total) = 0.47961E+00 rms(broyden)= 0.47954E+00
rms(prec ) = 0.58472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
1.1224 1.3974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.90969208
-Hartree energ DENC = -3090.97105890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21121705
PAW double counting = 4751.93717934 -4690.36737369
entropy T*S EENTRO = 0.01402274
eigenvalues EBANDS = -610.73944430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37061449 eV
energy without entropy = -90.38463723 energy(sigma->0) = -90.37528874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3706772E+00 (-0.5460832E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0442020 magnetization
Broyden mixing:
rms(total) = 0.16997E+00 rms(broyden)= 0.16996E+00
rms(prec ) = 0.23159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
2.1827 1.1044 1.1044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.90969208
-Hartree energ DENC = -3106.16948074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40501058
PAW double counting = 5454.49078926 -5392.90666229
entropy T*S EENTRO = 0.01319236
eigenvalues EBANDS = -596.37762970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99993725 eV
energy without entropy = -90.01312961 energy(sigma->0) = -90.00433471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9134822E-01 (-0.1305047E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0445410 magnetization
Broyden mixing:
rms(total) = 0.43331E-01 rms(broyden)= 0.43311E-01
rms(prec ) = 0.87365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
2.3746 1.0828 1.0828 1.4909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.90969208
-Hartree energ DENC = -3122.81269709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41885500
PAW double counting = 5751.05295439 -5689.52200104
entropy T*S EENTRO = 0.01314645
eigenvalues EBANDS = -580.60369002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90858903 eV
energy without entropy = -89.92173549 energy(sigma->0) = -89.91297118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) : 0.9631806E-02 (-0.3526025E-02)
number of electron 49.9999974 magnetization
augmentation part 2.0360706 magnetization
Broyden mixing:
rms(total) = 0.29148E-01 rms(broyden)= 0.29139E-01
rms(prec ) = 0.55628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6637
2.5080 2.5080 0.9762 1.1632 1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.90969208
-Hartree energ DENC = -3131.26562431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75037733
PAW double counting = 5767.58211719 -5706.06173891
entropy T*S EENTRO = 0.01321878
eigenvalues EBANDS = -572.46215058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89895722 eV
energy without entropy = -89.91217600 energy(sigma->0) = -89.90336348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4235614E-02 (-0.1330734E-02)
number of electron 49.9999974 magnetization
augmentation part 2.0438664 magnetization
Broyden mixing:
rms(total) = 0.19420E-01 rms(broyden)= 0.19410E-01
rms(prec ) = 0.34708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5280
2.5989 2.1835 1.0781 1.0781 1.1146 1.1146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.90969208
-Hartree energ DENC = -3134.15847428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72121236
PAW double counting = 5684.26809126 -5622.70242280
entropy T*S EENTRO = 0.01321033
eigenvalues EBANDS = -569.58965300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90319284 eV
energy without entropy = -89.91640317 energy(sigma->0) = -89.90759628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.7595636E-03 (-0.3842085E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0397109 magnetization
Broyden mixing:
rms(total) = 0.10006E-01 rms(broyden)= 0.10002E-01
rms(prec ) = 0.23150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5981
2.9103 2.4882 1.3282 1.3282 0.9282 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.90969208
-Hartree energ DENC = -3136.34104644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81753983
PAW double counting = 5710.63266811 -5649.07664381
entropy T*S EENTRO = 0.01325074
eigenvalues EBANDS = -567.49456409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90395240 eV
energy without entropy = -89.91720314 energy(sigma->0) = -89.90836931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) :-0.4748449E-02 (-0.3460591E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0400579 magnetization
Broyden mixing:
rms(total) = 0.90362E-02 rms(broyden)= 0.90297E-02
rms(prec ) = 0.14981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6048
3.2711 2.2592 2.2592 1.1316 1.1316 0.9454 0.9202 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.90969208
-Hartree energ DENC = -3138.26770514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82501733
PAW double counting = 5699.67800207 -5638.10742729
entropy T*S EENTRO = 0.01327654
eigenvalues EBANDS = -565.59470763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90870085 eV
energy without entropy = -89.92197739 energy(sigma->0) = -89.91312636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1399079E-02 (-0.4596791E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0401453 magnetization
Broyden mixing:
rms(total) = 0.53173E-02 rms(broyden)= 0.53167E-02
rms(prec ) = 0.97024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7519
4.5355 2.6334 2.1820 0.9766 0.9766 1.1211 1.1211 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.90969208
-Hartree energ DENC = -3138.99649550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84014428
PAW double counting = 5702.72380428 -5641.15424323
entropy T*S EENTRO = 0.01325440
eigenvalues EBANDS = -564.88140744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91009993 eV
energy without entropy = -89.92335433 energy(sigma->0) = -89.91451806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 643
total energy-change (2. order) :-0.3362696E-02 (-0.1151637E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0391296 magnetization
Broyden mixing:
rms(total) = 0.40869E-02 rms(broyden)= 0.40814E-02
rms(prec ) = 0.62900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8425
5.6489 2.7809 2.1990 1.6524 0.9355 0.9355 1.0967 1.0967 1.0396 1.0396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.90969208
-Hartree energ DENC = -3139.69163266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84625465
PAW double counting = 5705.98241644 -5644.41566542
entropy T*S EENTRO = 0.01324392
eigenvalues EBANDS = -564.19292283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91346263 eV
energy without entropy = -89.92670655 energy(sigma->0) = -89.91787727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1771970E-02 (-0.2397449E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0392495 magnetization
Broyden mixing:
rms(total) = 0.18629E-02 rms(broyden)= 0.18623E-02
rms(prec ) = 0.30191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8691
6.2447 2.7878 2.5067 1.8308 1.0655 1.0655 1.0844 1.0844 0.8894 1.0003
1.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.90969208
-Hartree energ DENC = -3139.78558380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84231794
PAW double counting = 5706.26653722 -5644.69947465
entropy T*S EENTRO = 0.01325799
eigenvalues EBANDS = -564.09713257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91523460 eV
energy without entropy = -89.92849259 energy(sigma->0) = -89.91965393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9279112E-03 (-0.1685702E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0393927 magnetization
Broyden mixing:
rms(total) = 0.15476E-02 rms(broyden)= 0.15460E-02
rms(prec ) = 0.22415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9593
7.0475 3.3348 2.5676 2.0766 1.0359 1.0359 1.3673 1.1037 1.1037 0.9311
0.9536 0.9536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.90969208
-Hartree energ DENC = -3139.81514972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84111433
PAW double counting = 5706.47135050 -5644.90440212
entropy T*S EENTRO = 0.01326184
eigenvalues EBANDS = -564.06718062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91616251 eV
energy without entropy = -89.92942435 energy(sigma->0) = -89.92058312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.4815692E-03 (-0.5080267E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0396090 magnetization
Broyden mixing:
rms(total) = 0.12509E-02 rms(broyden)= 0.12506E-02
rms(prec ) = 0.16394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9692
7.3304 3.8168 2.6626 2.0998 1.6533 1.0501 1.0501 1.0986 1.0986 0.9123
0.9123 0.9574 0.9574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.90969208
-Hartree energ DENC = -3139.73362676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83604313
PAW double counting = 5704.78466149 -5643.21712695
entropy T*S EENTRO = 0.01326012
eigenvalues EBANDS = -564.14469838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91664408 eV
energy without entropy = -89.92990420 energy(sigma->0) = -89.92106412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1164749E-03 (-0.2005885E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0396008 magnetization
Broyden mixing:
rms(total) = 0.46650E-03 rms(broyden)= 0.46577E-03
rms(prec ) = 0.63085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9725
7.5852 3.9839 2.6817 2.2597 1.6336 1.0755 1.0755 1.1682 1.1682 1.0805
1.0805 0.9584 0.9584 0.9057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.90969208
-Hartree energ DENC = -3139.73679733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83645207
PAW double counting = 5705.07695240 -5643.50966816
entropy T*S EENTRO = 0.01325745
eigenvalues EBANDS = -564.14180026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91676055 eV
energy without entropy = -89.93001801 energy(sigma->0) = -89.92117970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) :-0.8113870E-04 (-0.1164556E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0395054 magnetization
Broyden mixing:
rms(total) = 0.20991E-03 rms(broyden)= 0.20954E-03
rms(prec ) = 0.30622E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9936
7.7857 4.5226 2.7756 2.5534 1.7916 1.0609 1.0609 1.3351 1.1239 1.1239
1.0230 1.0230 0.9284 0.9284 0.8683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.90969208
-Hartree energ DENC = -3139.73096990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83648976
PAW double counting = 5705.31771815 -5643.75058399
entropy T*S EENTRO = 0.01325670
eigenvalues EBANDS = -564.14759569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91684169 eV
energy without entropy = -89.93009839 energy(sigma->0) = -89.92126059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.2883833E-04 (-0.3698601E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0394821 magnetization
Broyden mixing:
rms(total) = 0.29087E-03 rms(broyden)= 0.29083E-03
rms(prec ) = 0.37032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9948
7.8978 4.6853 2.6909 2.6909 1.9208 1.5717 1.0893 1.0893 1.2013 1.2013
1.0977 1.0977 0.9476 0.9476 0.9173 0.8702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.90969208
-Hartree energ DENC = -3139.72299930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83620088
PAW double counting = 5705.23489475 -5643.66771024
entropy T*S EENTRO = 0.01325632
eigenvalues EBANDS = -564.15535622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91687053 eV
energy without entropy = -89.93012685 energy(sigma->0) = -89.92128930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1038940E-04 (-0.1352510E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0394897 magnetization
Broyden mixing:
rms(total) = 0.17373E-03 rms(broyden)= 0.17371E-03
rms(prec ) = 0.22136E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0023
7.9654 5.0124 3.0517 2.6304 2.2127 1.7351 1.0690 1.0690 1.2370 1.2370
1.0774 1.0774 1.0181 1.0181 0.9375 0.8457 0.8457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.90969208
-Hartree energ DENC = -3139.72343592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83625389
PAW double counting = 5705.16584573 -5643.59858948
entropy T*S EENTRO = 0.01325668
eigenvalues EBANDS = -564.15505509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91688092 eV
energy without entropy = -89.93013760 energy(sigma->0) = -89.92129981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.3773730E-05 (-0.1353132E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0394897 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.90969208
-Hartree energ DENC = -3139.72574946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83634914
PAW double counting = 5705.11269086 -5643.54542738
entropy T*S EENTRO = 0.01325695
eigenvalues EBANDS = -564.15284808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91688469 eV
energy without entropy = -89.93014164 energy(sigma->0) = -89.92130368
--------------------------------------------------------------------------------------------------------
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 -79.7196 2 -79.6919 3 -79.6225 4 -79.4941 5 -93.0832
6 -93.1331 7 -93.1189 8 -93.4795 9 -39.6039 10 -39.6141
11 -39.7228 12 -39.7265 13 -39.6641 14 -39.5315 15 -40.6734
16 -39.6689 17 -39.6894 18 -41.0627
E-fermi : -5.6482 XC(G=0): -2.5629 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3059 2.00000
2 -23.7661 2.00000
3 -23.6670 2.00000
4 -23.1026 2.00000
5 -14.1798 2.00000
6 -13.0313 2.00000
7 -12.9799 2.00000
8 -11.2400 2.00000
9 -10.6054 2.00000
10 -10.0218 2.00000
11 -9.6852 2.00000
12 -9.3233 2.00000
13 -9.1507 2.00000
14 -8.7664 2.00000
15 -8.5983 2.00000
16 -8.3664 2.00000
17 -8.0245 2.00000
18 -7.5753 2.00000
19 -7.3261 2.00000
20 -7.0655 2.00000
21 -6.8244 2.00000
22 -6.3295 2.00002
23 -6.1883 2.00090
24 -6.1300 2.00344
25 -5.8070 1.97714
26 -0.1246 0.00000
27 0.1541 0.00000
28 0.4278 0.00000
29 0.5129 0.00000
30 0.6758 0.00000
31 1.0435 0.00000
32 1.4170 0.00000
33 1.4905 0.00000
34 1.6237 0.00000
35 1.6557 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3064 2.00000
2 -23.7667 2.00000
3 -23.6674 2.00000
4 -23.1030 2.00000
5 -14.1800 2.00000
6 -13.0316 2.00000
7 -12.9803 2.00000
8 -11.2402 2.00000
9 -10.6055 2.00000
10 -10.0214 2.00000
11 -9.6856 2.00000
12 -9.3230 2.00000
13 -9.1550 2.00000
14 -8.7673 2.00000
15 -8.5989 2.00000
16 -8.3653 2.00000
17 -8.0241 2.00000
18 -7.5758 2.00000
19 -7.3268 2.00000
20 -7.0672 2.00000
21 -6.8248 2.00000
22 -6.3295 2.00002
23 -6.1898 2.00087
24 -6.1308 2.00338
25 -5.8098 1.98434
26 -0.1037 0.00000
27 0.1945 0.00000
28 0.4383 0.00000
29 0.6320 0.00000
30 0.6951 0.00000
31 1.0014 0.00000
32 1.2194 0.00000
33 1.4681 0.00000
34 1.6016 0.00000
35 1.7126 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3064 2.00000
2 -23.7665 2.00000
3 -23.6675 2.00000
4 -23.1030 2.00000
5 -14.1779 2.00000
6 -13.0372 2.00000
7 -12.9806 2.00000
8 -11.2309 2.00000
9 -10.5946 2.00000
10 -10.0433 2.00000
11 -9.6880 2.00000
12 -9.3385 2.00000
13 -9.1481 2.00000
14 -8.7691 2.00000
15 -8.5963 2.00000
16 -8.3321 2.00000
17 -8.0317 2.00000
18 -7.5771 2.00000
19 -7.3280 2.00000
20 -7.0677 2.00000
21 -6.8171 2.00000
22 -6.3371 2.00001
23 -6.1988 2.00069
24 -6.1242 2.00389
25 -5.8193 2.00584
26 -0.0280 0.00000
27 0.1957 0.00000
28 0.4235 0.00000
29 0.5060 0.00000
30 0.9339 0.00000
31 0.9932 0.00000
32 1.1051 0.00000
33 1.3027 0.00000
34 1.6707 0.00000
35 1.7532 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3064 2.00000
2 -23.7666 2.00000
3 -23.6674 2.00000
4 -23.1030 2.00000
5 -14.1800 2.00000
6 -13.0316 2.00000
7 -12.9803 2.00000
8 -11.2404 2.00000
9 -10.6058 2.00000
10 -10.0220 2.00000
11 -9.6857 2.00000
12 -9.3236 2.00000
13 -9.1512 2.00000
14 -8.7668 2.00000
15 -8.5990 2.00000
16 -8.3669 2.00000
17 -8.0249 2.00000
18 -7.5762 2.00000
19 -7.3265 2.00000
20 -7.0665 2.00000
21 -6.8249 2.00000
22 -6.3304 2.00002
23 -6.1887 2.00089
24 -6.1312 2.00336
25 -5.8090 1.98227
26 -0.0779 0.00000
27 0.1573 0.00000
28 0.4925 0.00000
29 0.5784 0.00000
30 0.6766 0.00000
31 0.8113 0.00000
32 1.3345 0.00000
33 1.4131 0.00000
34 1.6093 0.00000
35 1.7649 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3063 2.00000
2 -23.7666 2.00000
3 -23.6674 2.00000
4 -23.1030 2.00000
5 -14.1779 2.00000
6 -13.0372 2.00000
7 -12.9806 2.00000
8 -11.2306 2.00000
9 -10.5942 2.00000
10 -10.0423 2.00000
11 -9.6881 2.00000
12 -9.3377 2.00000
13 -9.1520 2.00000
14 -8.7694 2.00000
15 -8.5964 2.00000
16 -8.3306 2.00000
17 -8.0304 2.00000
18 -7.5770 2.00000
19 -7.3277 2.00000
20 -7.0683 2.00000
21 -6.8170 2.00000
22 -6.3364 2.00001
23 -6.1996 2.00068
24 -6.1242 2.00389
25 -5.8213 2.00995
26 -0.0267 0.00000
27 0.2739 0.00000
28 0.4214 0.00000
29 0.6480 0.00000
30 0.8525 0.00000
31 1.0700 0.00000
32 1.1675 0.00000
33 1.3342 0.00000
34 1.4790 0.00000
35 1.6078 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3063 2.00000
2 -23.7665 2.00000
3 -23.6675 2.00000
4 -23.1030 2.00000
5 -14.1779 2.00000
6 -13.0372 2.00000
7 -12.9806 2.00000
8 -11.2307 2.00000
9 -10.5947 2.00000
10 -10.0430 2.00000
11 -9.6882 2.00000
12 -9.3384 2.00000
13 -9.1481 2.00000
14 -8.7691 2.00000
15 -8.5965 2.00000
16 -8.3320 2.00000
17 -8.0316 2.00000
18 -7.5771 2.00000
19 -7.3276 2.00000
20 -7.0676 2.00000
21 -6.8170 2.00000
22 -6.3375 2.00001
23 -6.1983 2.00070
24 -6.1247 2.00385
25 -5.8200 2.00737
26 -0.0171 0.00000
27 0.2042 0.00000
28 0.5057 0.00000
29 0.6071 0.00000
30 0.8293 0.00000
31 0.9736 0.00000
32 1.1174 0.00000
33 1.3115 0.00000
34 1.5687 0.00000
35 1.5990 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3063 2.00000
2 -23.7666 2.00000
3 -23.6674 2.00000
4 -23.1030 2.00000
5 -14.1800 2.00000
6 -13.0315 2.00000
7 -12.9804 2.00000
8 -11.2402 2.00000
9 -10.6054 2.00000
10 -10.0213 2.00000
11 -9.6858 2.00000
12 -9.3229 2.00000
13 -9.1549 2.00000
14 -8.7671 2.00000
15 -8.5990 2.00000
16 -8.3651 2.00000
17 -8.0239 2.00000
18 -7.5760 2.00000
19 -7.3261 2.00000
20 -7.0673 2.00000
21 -6.8248 2.00000
22 -6.3296 2.00002
23 -6.1894 2.00088
24 -6.1313 2.00334
25 -5.8110 1.98712
26 -0.0941 0.00000
27 0.1877 0.00000
28 0.5168 0.00000
29 0.6565 0.00000
30 0.8205 0.00000
31 0.9049 0.00000
32 1.2566 0.00000
33 1.3447 0.00000
34 1.4605 0.00000
35 1.7149 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3060 2.00000
2 -23.7662 2.00000
3 -23.6670 2.00000
4 -23.1026 2.00000
5 -14.1778 2.00000
6 -13.0370 2.00000
7 -12.9805 2.00000
8 -11.2301 2.00000
9 -10.5938 2.00000
10 -10.0420 2.00000
11 -9.6879 2.00000
12 -9.3372 2.00000
13 -9.1517 2.00000
14 -8.7690 2.00000
15 -8.5961 2.00000
16 -8.3302 2.00000
17 -8.0300 2.00000
18 -7.5761 2.00000
19 -7.3269 2.00000
20 -7.0678 2.00000
21 -6.8165 2.00000
22 -6.3361 2.00001
23 -6.1983 2.00070
24 -6.1242 2.00389
25 -5.8215 2.01048
26 -0.0393 0.00000
27 0.2680 0.00000
28 0.5166 0.00000
29 0.6780 0.00000
30 0.9387 0.00000
31 1.0558 0.00000
32 1.2611 0.00000
33 1.3419 0.00000
34 1.3939 0.00000
35 1.5070 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
13.686 -16.770 -0.027 -0.024 0.003 0.035 0.030 -0.004
-16.770 20.578 0.035 0.030 -0.004 -0.044 -0.038 0.005
-0.027 0.035 -10.254 0.012 -0.053 12.667 -0.016 0.070
-0.024 0.030 0.012 -10.242 0.049 -0.016 12.651 -0.065
0.003 -0.004 -0.053 0.049 -10.362 0.070 -0.065 12.811
0.035 -0.044 12.667 -0.016 0.070 -15.567 0.021 -0.094
0.030 -0.038 -0.016 12.651 -0.065 0.021 -15.545 0.087
-0.004 0.005 0.070 -0.065 12.811 -0.094 0.087 -15.760
total augmentation occupancy for first ion, spin component: 1
3.031 0.585 0.101 0.082 -0.015 0.041 0.033 -0.006
0.585 0.142 0.090 0.076 -0.010 0.018 0.015 -0.003
0.101 0.090 2.283 -0.030 0.112 0.285 -0.017 0.073
0.082 0.076 -0.030 2.270 -0.088 -0.018 0.271 -0.064
-0.015 -0.010 0.112 -0.088 2.504 0.073 -0.064 0.432
0.041 0.018 0.285 -0.018 0.073 0.040 -0.005 0.021
0.033 0.015 -0.017 0.271 -0.064 -0.005 0.037 -0.018
-0.006 -0.003 0.073 -0.064 0.432 0.021 -0.018 0.083
------------------------ 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 565.97015 1230.54860 -625.61123 1.62915 -65.62465 -531.32666
Hartree 1180.79427 1681.96378 276.97152 -8.91842 -49.67061 -348.37972
E(xc) -204.04290 -203.64275 -204.90649 -0.00172 0.03411 -0.42180
Local -2318.11624 -3472.90479 -245.63983 8.14503 116.87874 865.86598
n-local 15.40382 13.62944 16.00454 1.66105 -1.15959 0.05743
augment 7.03268 7.09869 7.86953 -0.22156 0.02722 0.44559
Kinetic 738.43800 737.76018 764.30546 -4.32885 -0.72030 15.01300
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9871531 1.9862114 -3.4734347 -2.0353172 -0.2350873 1.2538108
in kB -11.1946583 3.1822629 -5.5650583 -3.2609391 -0.3766516 2.0088273
external PRESSURE = -4.5258179 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
-----------------------------------------------------------------------------------------------
-.505E+02 0.182E+03 0.809E+02 0.517E+02 -.194E+03 -.906E+02 -.104E+01 0.111E+02 0.956E+01 0.497E-04 -.422E-03 -.243E-03
-.196E+03 -.706E+02 -.536E+02 0.209E+03 0.770E+02 0.736E+02 -.128E+02 -.654E+01 -.201E+02 -.161E-03 0.458E-04 -.400E-03
0.164E+03 0.759E+02 -.137E+03 -.178E+03 -.815E+02 0.148E+03 0.142E+02 0.565E+01 -.106E+02 -.642E-04 0.848E-05 0.148E-03
0.142E+03 -.120E+03 0.969E+02 -.157E+03 0.124E+03 -.117E+03 0.153E+02 -.482E+01 0.203E+02 0.321E-03 0.169E-03 0.279E-03
0.891E+02 0.165E+03 -.881E+01 -.908E+02 -.168E+03 0.862E+01 0.156E+01 0.270E+01 0.350E+00 0.456E-03 -.326E-03 -.296E-03
-.172E+03 0.806E+02 0.668E+02 0.174E+03 -.804E+02 -.676E+02 -.236E+01 -.240E+00 0.913E+00 -.244E-03 -.774E-03 -.151E-03
0.928E+02 -.905E+02 -.151E+03 -.915E+02 0.923E+02 0.154E+03 -.132E+01 -.196E+01 -.249E+01 0.375E-04 0.333E-03 0.160E-03
-.529E+02 -.151E+03 0.878E+02 0.592E+02 0.151E+03 -.939E+02 -.691E+01 0.288E+00 0.579E+01 -.333E-03 0.483E-03 -.266E-03
0.412E+01 0.402E+02 -.340E+02 -.383E+01 -.424E+02 0.362E+02 -.263E+00 0.218E+01 -.227E+01 0.614E-05 -.399E-04 -.149E-04
0.364E+02 0.263E+02 0.329E+02 -.385E+02 -.272E+02 -.353E+02 0.198E+01 0.847E+00 0.238E+01 0.496E-04 -.316E-04 0.222E-05
-.259E+02 0.910E+01 0.497E+02 0.267E+02 -.920E+01 -.528E+02 -.736E+00 -.546E-01 0.307E+01 -.823E-05 -.354E-04 -.928E-05
-.441E+02 0.225E+02 -.200E+02 0.464E+02 -.237E+02 0.218E+02 -.234E+01 0.114E+01 -.187E+01 -.156E-04 -.270E-04 -.143E-04
0.425E+02 -.192E+02 -.278E+02 -.449E+02 0.201E+02 0.285E+02 0.267E+01 -.749E+00 -.126E+01 0.304E-04 0.976E-05 0.450E-04
-.166E+02 -.223E+02 -.506E+02 0.188E+02 0.231E+02 0.527E+02 -.214E+01 -.108E+01 -.196E+01 -.319E-04 0.230E-04 0.296E-04
-.104E+02 -.429E+02 -.593E+01 0.129E+02 0.459E+02 0.694E+01 -.336E+01 -.255E+01 -.147E+01 0.235E-06 0.197E-04 -.136E-04
-.248E+01 -.164E+02 0.546E+02 0.203E+01 0.164E+02 -.577E+02 0.349E+00 -.202E+00 0.313E+01 0.531E-05 0.433E-04 -.257E-05
-.346E+02 -.400E+02 0.148E+01 0.359E+02 0.420E+02 -.615E+00 -.215E+01 -.203E+01 -.324E+00 -.742E-04 0.435E-04 -.452E-04
0.299E+02 -.353E+02 0.138E+02 -.329E+02 0.343E+02 -.148E+02 0.384E+01 0.231E+01 0.124E+01 0.570E-04 0.415E-04 0.673E-05
-----------------------------------------------------------------------------------------------
-.455E+01 -.598E+01 -.437E+01 -.355E-13 0.107E-12 -.117E-12 0.455E+01 0.598E+01 0.438E+01 0.812E-04 -.435E-03 -.788E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70925 2.46366 4.90934 0.228434 -0.178264 -0.106244
5.81292 4.87566 5.14991 0.070868 -0.100666 -0.090033
2.67337 3.53332 6.36419 0.076186 0.055919 0.234332
3.28092 5.77546 5.07985 1.126346 -0.339383 -0.146446
3.26092 2.19374 5.61589 -0.141175 0.003528 0.158327
6.08188 3.32609 4.68093 -0.011479 -0.108057 0.081039
2.78497 5.16525 6.53568 0.023123 -0.205875 0.303793
4.92679 6.13352 4.56597 -0.654283 -0.229781 -0.267040
3.39092 1.15437 6.67632 0.035218 -0.035127 -0.101582
2.33854 1.79648 4.52572 -0.117073 -0.059568 0.006431
6.42882 3.34023 3.23077 -0.011380 -0.150289 0.038251
7.16956 2.78928 5.54158 -0.007433 -0.035907 -0.066064
1.44509 5.57083 7.11288 0.292968 0.100986 -0.602916
3.82514 5.66246 7.48682 0.015284 -0.324762 0.187559
3.94905 7.96671 5.08947 -0.808774 0.491995 -0.464310
4.75213 6.20296 3.08734 -0.100809 -0.212369 0.020889
5.95526 7.22751 4.80626 -0.809495 -0.003636 0.542726
3.31533 7.54767 4.85165 0.793475 1.331254 0.271290
-----------------------------------------------------------------------------------
total drift: -0.002289 -0.001419 0.009696
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9168846927 eV
energy without entropy= -89.9301416401 energy(sigma->0) = -89.92130368
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.986 0.004 4.224
2 1.242 2.966 0.006 4.215
3 1.236 2.974 0.005 4.214
4 1.249 2.923 0.006 4.179
5 0.672 0.958 0.311 1.941
6 0.675 0.962 0.310 1.946
7 0.670 0.951 0.298 1.919
8 0.668 0.905 0.266 1.839
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.148 0.001 0.000 0.149
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.152
17 0.147 0.001 0.000 0.148
18 0.145 0.002 0.000 0.147
--------------------------------------------------
tot 9.15 15.63 1.21 25.99
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): 160.539
User time (sec): 159.627
System time (sec): 0.912
Elapsed time (sec): 160.685
Maximum memory used (kb): 892384.
Average memory used (kb): N/A
Minor page faults: 181430
Major page faults: 0
Voluntary context switches: 3233