./iterations/neb0_image01_iter29_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:49:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.242 0.472- 5 1.64 6 1.64
2 0.553 0.476 0.368- 6 1.65 8 1.65
3 0.333 0.379 0.659- 5 1.64 7 1.65
4 0.270 0.645 0.622- 18 0.97 7 1.65
5 0.329 0.250 0.558- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.600 0.331 0.431- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.268 0.515 0.725- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.529 0.639 0.373- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.318 0.125 0.639- 5 1.49
10 0.214 0.261 0.463- 5 1.49
11 0.673 0.252 0.330- 6 1.48
12 0.684 0.351 0.552- 6 1.49
13 0.123 0.492 0.746- 7 1.48
14 0.341 0.536 0.852- 7 1.49
15 0.388 0.677 0.343- 8 1.49
16 0.616 0.705 0.270- 8 1.50
17 0.561 0.688 0.511- 8 1.50
18 0.343 0.709 0.617- 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)
0.467891100 0.241878510 0.471901440
0.552579810 0.476033050 0.368082120
0.333279570 0.379405450 0.658953870
0.270085550 0.644843800 0.622099400
0.328557300 0.249615800 0.558187860
0.599609100 0.331265160 0.431165660
0.267512840 0.515483490 0.724516900
0.529276220 0.639322940 0.372618800
0.318005590 0.124935530 0.639341580
0.214067510 0.261119990 0.463229400
0.673072920 0.251697940 0.329672310
0.684322830 0.350637240 0.552316740
0.122981490 0.491614970 0.745505080
0.341380030 0.536192530 0.852474020
0.388431370 0.676579620 0.343392830
0.615615550 0.704940550 0.269584060
0.560616710 0.688447350 0.510887480
0.342800650 0.708504040 0.617128460
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)
0.46789110 0.24187851 0.47190144
0.55257981 0.47603305 0.36808212
0.33327957 0.37940545 0.65895387
0.27008555 0.64484380 0.62209940
0.32855730 0.24961580 0.55818786
0.59960910 0.33126516 0.43116566
0.26751284 0.51548349 0.72451690
0.52927622 0.63932294 0.37261880
0.31800559 0.12493553 0.63934158
0.21406751 0.26111999 0.46322940
0.67307292 0.25169794 0.32967231
0.68432283 0.35063724 0.55231674
0.12298149 0.49161497 0.74550508
0.34138003 0.53619253 0.85247402
0.38843137 0.67657962 0.34339283
0.61561555 0.70494055 0.26958406
0.56061671 0.68844735 0.51088748
0.34280065 0.70850404 0.61712846
position of ions in cartesian coordinates (Angst):
4.67891100 2.41878510 4.71901440
5.52579810 4.76033050 3.68082120
3.33279570 3.79405450 6.58953870
2.70085550 6.44843800 6.22099400
3.28557300 2.49615800 5.58187860
5.99609100 3.31265160 4.31165660
2.67512840 5.15483490 7.24516900
5.29276220 6.39322940 3.72618800
3.18005590 1.24935530 6.39341580
2.14067510 2.61119990 4.63229400
6.73072920 2.51697940 3.29672310
6.84322830 3.50637240 5.52316740
1.22981490 4.91614970 7.45505080
3.41380030 5.36192530 8.52474020
3.88431370 6.76579620 3.43392830
6.15615550 7.04940550 2.69584060
5.60616710 6.88447350 5.10887480
3.42800650 7.08504040 6.17128460
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4066 (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) : 0.3659881E+03 (-0.1429490E+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 = 868.91745609
-Hartree energ DENC = -2664.08771558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82734540
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00197456
eigenvalues EBANDS = -271.39178361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.98814573 eV
energy without entropy = 365.99012029 energy(sigma->0) = 365.98880392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3629630E+03 (-0.3496723E+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 = 868.91745609
-Hartree energ DENC = -2664.08771558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82734540
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00267630
eigenvalues EBANDS = -634.35944221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.02513798 eV
energy without entropy = 3.02246169 energy(sigma->0) = 3.02424589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9863831E+02 (-0.9829184E+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 = 868.91745609
-Hartree energ DENC = -2664.08771558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82734540
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02107825
eigenvalues EBANDS = -733.01615500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61317284 eV
energy without entropy = -95.63425109 energy(sigma->0) = -95.62019893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4541904E+01 (-0.4531774E+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 = 868.91745609
-Hartree energ DENC = -2664.08771558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82734540
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02736317
eigenvalues EBANDS = -737.56434356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15507648 eV
energy without entropy = -100.18243966 energy(sigma->0) = -100.16419754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9065851E-01 (-0.9060293E-01)
number of electron 50.0000065 magnetization
augmentation part 2.6752601 magnetization
Broyden mixing:
rms(total) = 0.22168E+01 rms(broyden)= 0.22158E+01
rms(prec ) = 0.27279E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.91745609
-Hartree energ DENC = -2664.08771558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82734540
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02688979
eigenvalues EBANDS = -737.65452868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24573499 eV
energy without entropy = -100.27262478 energy(sigma->0) = -100.25469825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8612256E+01 (-0.3110165E+01)
number of electron 50.0000056 magnetization
augmentation part 2.1114075 magnetization
Broyden mixing:
rms(total) = 0.11647E+01 rms(broyden)= 0.11643E+01
rms(prec ) = 0.12980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
1.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.91745609
-Hartree energ DENC = -2766.93209731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58295452
PAW double counting = 3096.44871216 -3034.86259575
entropy T*S EENTRO = 0.01893947
eigenvalues EBANDS = -631.44199930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63347893 eV
energy without entropy = -91.65241839 energy(sigma->0) = -91.63979208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8112255E+00 (-0.1824915E+00)
number of electron 50.0000055 magnetization
augmentation part 2.0246630 magnetization
Broyden mixing:
rms(total) = 0.48273E+00 rms(broyden)= 0.48267E+00
rms(prec ) = 0.58951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
1.1425 1.3779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.91745609
-Hartree energ DENC = -2792.79308861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65336662
PAW double counting = 4704.30687426 -4642.83108776
entropy T*S EENTRO = 0.01792049
eigenvalues EBANDS = -606.72884570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82225341 eV
energy without entropy = -90.84017391 energy(sigma->0) = -90.82822691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3814312E+00 (-0.5653816E-01)
number of electron 50.0000055 magnetization
augmentation part 2.0479879 magnetization
Broyden mixing:
rms(total) = 0.16787E+00 rms(broyden)= 0.16785E+00
rms(prec ) = 0.22881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.2034 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.91745609
-Hartree energ DENC = -2807.70670421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88846639
PAW double counting = 5408.44016014 -5346.96620490
entropy T*S EENTRO = 0.01730224
eigenvalues EBANDS = -592.66644919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44082224 eV
energy without entropy = -90.45812448 energy(sigma->0) = -90.44658965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8593003E-01 (-0.1379793E-01)
number of electron 50.0000055 magnetization
augmentation part 2.0510871 magnetization
Broyden mixing:
rms(total) = 0.43225E-01 rms(broyden)= 0.43201E-01
rms(prec ) = 0.85594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5079
2.3619 1.1066 1.1066 1.4563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.91745609
-Hartree energ DENC = -2823.80522959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92477169
PAW double counting = 5713.33192632 -5651.91471995
entropy T*S EENTRO = 0.01717423
eigenvalues EBANDS = -577.46142220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35489221 eV
energy without entropy = -90.37206644 energy(sigma->0) = -90.36061695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5852092E-02 (-0.4423023E-02)
number of electron 50.0000055 magnetization
augmentation part 2.0404820 magnetization
Broyden mixing:
rms(total) = 0.31391E-01 rms(broyden)= 0.31378E-01
rms(prec ) = 0.54015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5276
2.2626 2.2626 0.8983 1.1073 1.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.91745609
-Hartree energ DENC = -2832.34764087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28377455
PAW double counting = 5747.55814301 -5686.15505327
entropy T*S EENTRO = 0.01710456
eigenvalues EBANDS = -569.25797538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34904012 eV
energy without entropy = -90.36614468 energy(sigma->0) = -90.35474164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3712037E-02 (-0.6429497E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0421159 magnetization
Broyden mixing:
rms(total) = 0.15165E-01 rms(broyden)= 0.15164E-01
rms(prec ) = 0.33641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5348
2.6576 1.9749 1.0743 1.0743 1.2139 1.2139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.91745609
-Hartree energ DENC = -2833.60678364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25095653
PAW double counting = 5699.05184004 -5637.61887147
entropy T*S EENTRO = 0.01692392
eigenvalues EBANDS = -567.99942482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35275215 eV
energy without entropy = -90.36967608 energy(sigma->0) = -90.35839346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3463046E-02 (-0.7032561E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0467007 magnetization
Broyden mixing:
rms(total) = 0.12611E-01 rms(broyden)= 0.12600E-01
rms(prec ) = 0.23133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
2.6497 2.5926 0.9519 1.1282 1.1282 1.0955 1.0955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.91745609
-Hartree energ DENC = -2835.90970579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31405418
PAW double counting = 5694.07467868 -5632.62730508
entropy T*S EENTRO = 0.01676307
eigenvalues EBANDS = -565.77730754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35621520 eV
energy without entropy = -90.37297827 energy(sigma->0) = -90.36180289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2780902E-02 (-0.1299148E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0459082 magnetization
Broyden mixing:
rms(total) = 0.76168E-02 rms(broyden)= 0.76160E-02
rms(prec ) = 0.14761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6584
3.4256 2.4660 2.0789 0.9340 1.0870 1.0870 1.0945 1.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.91745609
-Hartree energ DENC = -2836.86293913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30260869
PAW double counting = 5675.13258420 -5613.68198553
entropy T*S EENTRO = 0.01678756
eigenvalues EBANDS = -564.81865917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35899610 eV
energy without entropy = -90.37578366 energy(sigma->0) = -90.36459195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2956551E-02 (-0.1545332E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0442583 magnetization
Broyden mixing:
rms(total) = 0.57965E-02 rms(broyden)= 0.57929E-02
rms(prec ) = 0.93188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7126
4.3677 2.5603 2.2644 1.1306 1.1306 1.0568 0.9099 0.9965 0.9965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.91745609
-Hartree energ DENC = -2838.33237951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33925012
PAW double counting = 5686.81520786 -5625.36554578
entropy T*S EENTRO = 0.01674724
eigenvalues EBANDS = -563.38783986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36195265 eV
energy without entropy = -90.37869989 energy(sigma->0) = -90.36753506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2150240E-02 (-0.3597722E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0434623 magnetization
Broyden mixing:
rms(total) = 0.40235E-02 rms(broyden)= 0.40222E-02
rms(prec ) = 0.61373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7581
5.1038 2.6679 2.3341 1.0622 1.0622 1.3829 1.0774 1.0774 0.9064 0.9064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.91745609
-Hartree energ DENC = -2838.76834279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34715642
PAW double counting = 5689.48841179 -5628.04102496
entropy T*S EENTRO = 0.01668948
eigenvalues EBANDS = -562.95960011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36410289 eV
energy without entropy = -90.38079237 energy(sigma->0) = -90.36966605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1316454E-02 (-0.6073141E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0449870 magnetization
Broyden mixing:
rms(total) = 0.34271E-02 rms(broyden)= 0.34237E-02
rms(prec ) = 0.48115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8381
5.7748 2.9107 2.5899 1.7503 1.0046 1.0046 1.1283 1.1283 1.0228 1.0228
0.8820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.91745609
-Hartree energ DENC = -2838.78225102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33820957
PAW double counting = 5685.93327149 -5624.48256137
entropy T*S EENTRO = 0.01664731
eigenvalues EBANDS = -562.94134260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36541934 eV
energy without entropy = -90.38206665 energy(sigma->0) = -90.37096845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 802
total energy-change (2. order) :-0.8369493E-03 (-0.1540057E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0450618 magnetization
Broyden mixing:
rms(total) = 0.19220E-02 rms(broyden)= 0.19214E-02
rms(prec ) = 0.25216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8342
6.3803 2.9823 2.4193 2.0736 0.9942 0.9942 1.1259 1.1259 1.0466 1.0466
0.8620 0.9594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.91745609
-Hartree energ DENC = -2838.84468907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33678627
PAW double counting = 5686.93571383 -5625.48489945
entropy T*S EENTRO = 0.01665906
eigenvalues EBANDS = -562.87843422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36625629 eV
energy without entropy = -90.38291536 energy(sigma->0) = -90.37180932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2072820E-03 (-0.4021975E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0450560 magnetization
Broyden mixing:
rms(total) = 0.12262E-02 rms(broyden)= 0.12260E-02
rms(prec ) = 0.16622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9394
6.8215 3.6245 2.6072 2.3737 1.6314 0.9976 0.9976 1.1264 1.1264 1.0581
1.0581 0.8951 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.91745609
-Hartree energ DENC = -2838.79057729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33336142
PAW double counting = 5686.38925848 -5624.93795268
entropy T*S EENTRO = 0.01665645
eigenvalues EBANDS = -562.92981723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36646358 eV
energy without entropy = -90.38312002 energy(sigma->0) = -90.37201572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2438906E-03 (-0.5532527E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0446014 magnetization
Broyden mixing:
rms(total) = 0.57624E-03 rms(broyden)= 0.57526E-03
rms(prec ) = 0.76863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9181
7.3114 3.9665 2.6381 2.2647 1.6217 0.9895 0.9895 1.0975 1.0975 1.0795
1.0795 0.9936 0.8622 0.8622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.91745609
-Hartree energ DENC = -2838.82115751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33528007
PAW double counting = 5688.72452565 -5627.27386858
entropy T*S EENTRO = 0.01665687
eigenvalues EBANDS = -562.90075125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36670747 eV
energy without entropy = -90.38336433 energy(sigma->0) = -90.37225976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2598260E-04 (-0.4115726E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0445795 magnetization
Broyden mixing:
rms(total) = 0.57054E-03 rms(broyden)= 0.57046E-03
rms(prec ) = 0.72785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9408
7.4506 4.1622 2.6460 2.1209 2.1209 1.0138 1.0138 1.1745 1.1745 1.2182
1.2182 0.9978 0.9978 0.9330 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.91745609
-Hartree energ DENC = -2838.81472326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33507224
PAW double counting = 5688.51595701 -5627.06539079
entropy T*S EENTRO = 0.01665552
eigenvalues EBANDS = -562.90691146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36673345 eV
energy without entropy = -90.38338897 energy(sigma->0) = -90.37228529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 397
total energy-change (2. order) :-0.4916727E-04 (-0.7558404E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0446269 magnetization
Broyden mixing:
rms(total) = 0.27823E-03 rms(broyden)= 0.27807E-03
rms(prec ) = 0.36307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9646
7.7007 4.6264 2.7026 2.7026 1.9725 1.5351 0.9986 0.9986 1.1365 1.1365
1.1433 1.1433 0.9067 0.9067 0.9114 0.9114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.91745609
-Hartree energ DENC = -2838.80397629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33479079
PAW double counting = 5687.72601774 -5626.27547809
entropy T*S EENTRO = 0.01665282
eigenvalues EBANDS = -562.91739686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36678262 eV
energy without entropy = -90.38343544 energy(sigma->0) = -90.37233356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1265991E-04 (-0.4287749E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0447021 magnetization
Broyden mixing:
rms(total) = 0.22174E-03 rms(broyden)= 0.22153E-03
rms(prec ) = 0.28008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9267
7.7610 4.7664 2.7435 2.7435 2.0242 1.6866 1.1177 1.1177 1.0268 1.0268
1.1059 1.1059 0.9505 0.9505 0.9110 0.9110 0.8053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.91745609
-Hartree energ DENC = -2838.79397113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33426215
PAW double counting = 5687.43062783 -5625.97998499
entropy T*S EENTRO = 0.01664978
eigenvalues EBANDS = -562.92698620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36679528 eV
energy without entropy = -90.38344505 energy(sigma->0) = -90.37234520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2456121E-05 (-0.1044294E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0447021 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.91745609
-Hartree energ DENC = -2838.79605068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33437308
PAW double counting = 5687.52961968 -5626.07901035
entropy T*S EENTRO = 0.01664967
eigenvalues EBANDS = -562.92498642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36679773 eV
energy without entropy = -90.38344740 energy(sigma->0) = -90.37234762
--------------------------------------------------------------------------------------------------------
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 -79.6318 2 -79.7136 3 -79.6356 4 -79.6966 5 -93.1047
6 -93.1131 7 -92.9903 8 -92.8532 9 -39.6453 10 -39.6156
11 -39.6291 12 -39.6092 13 -39.5214 14 -39.6503 15 -39.7298
16 -39.7507 17 -39.8497 18 -44.0307
E-fermi : -5.7591 XC(G=0): -2.6539 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2022 2.00000
2 -24.0092 2.00000
3 -23.6395 2.00000
4 -23.3081 2.00000
5 -14.0720 2.00000
6 -13.4822 2.00000
7 -12.6708 2.00000
8 -11.6215 2.00000
9 -10.5460 2.00000
10 -9.7779 2.00000
11 -9.4240 2.00000
12 -9.2923 2.00000
13 -8.9605 2.00000
14 -8.5653 2.00000
15 -8.4366 2.00000
16 -8.1938 2.00000
17 -7.8929 2.00000
18 -7.6449 2.00000
19 -7.1060 2.00000
20 -6.9137 2.00000
21 -6.7574 2.00000
22 -6.5182 2.00000
23 -6.3390 2.00032
24 -6.1565 2.01667
25 -5.9208 1.98433
26 -0.0386 0.00000
27 0.0189 0.00000
28 0.5560 0.00000
29 0.6429 0.00000
30 0.7171 0.00000
31 1.1615 0.00000
32 1.3638 0.00000
33 1.5437 0.00000
34 1.6287 0.00000
35 1.7150 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2028 2.00000
2 -24.0097 2.00000
3 -23.6399 2.00000
4 -23.3086 2.00000
5 -14.0723 2.00000
6 -13.4824 2.00000
7 -12.6713 2.00000
8 -11.6219 2.00000
9 -10.5456 2.00000
10 -9.7776 2.00000
11 -9.4265 2.00000
12 -9.2927 2.00000
13 -8.9605 2.00000
14 -8.5657 2.00000
15 -8.4363 2.00000
16 -8.1939 2.00000
17 -7.8941 2.00000
18 -7.6454 2.00000
19 -7.1083 2.00000
20 -6.9152 2.00000
21 -6.7583 2.00000
22 -6.5193 2.00000
23 -6.3412 2.00031
24 -6.1519 2.01793
25 -5.9252 1.99481
26 -0.0228 0.00000
27 0.1357 0.00000
28 0.5718 0.00000
29 0.6680 0.00000
30 0.7687 0.00000
31 0.9648 0.00000
32 1.3027 0.00000
33 1.4372 0.00000
34 1.6679 0.00000
35 1.6993 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2028 2.00000
2 -24.0098 2.00000
3 -23.6398 2.00000
4 -23.3086 2.00000
5 -14.0717 2.00000
6 -13.4822 2.00000
7 -12.6731 2.00000
8 -11.6222 2.00000
9 -10.5432 2.00000
10 -9.7780 2.00000
11 -9.4243 2.00000
12 -9.2948 2.00000
13 -8.9601 2.00000
14 -8.5648 2.00000
15 -8.4414 2.00000
16 -8.1953 2.00000
17 -7.8963 2.00000
18 -7.6447 2.00000
19 -7.1057 2.00000
20 -6.9153 2.00000
21 -6.7538 2.00000
22 -6.5227 2.00000
23 -6.3371 2.00034
24 -6.1572 2.01649
25 -5.9153 1.96998
26 -0.0394 0.00000
27 0.0458 0.00000
28 0.5026 0.00000
29 0.6603 0.00000
30 0.9286 0.00000
31 0.9866 0.00000
32 1.1520 0.00000
33 1.4822 0.00000
34 1.5661 0.00000
35 1.7289 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2028 2.00000
2 -24.0097 2.00000
3 -23.6399 2.00000
4 -23.3085 2.00000
5 -14.0724 2.00000
6 -13.4822 2.00000
7 -12.6712 2.00000
8 -11.6222 2.00000
9 -10.5457 2.00000
10 -9.7787 2.00000
11 -9.4253 2.00000
12 -9.2930 2.00000
13 -8.9601 2.00000
14 -8.5644 2.00000
15 -8.4371 2.00000
16 -8.1951 2.00000
17 -7.8938 2.00000
18 -7.6457 2.00000
19 -7.1082 2.00000
20 -6.9124 2.00000
21 -6.7574 2.00000
22 -6.5190 2.00000
23 -6.3409 2.00031
24 -6.1576 2.01637
25 -5.9219 1.98713
26 -0.0212 0.00000
27 0.1494 0.00000
28 0.4766 0.00000
29 0.7019 0.00000
30 0.7579 0.00000
31 1.0158 0.00000
32 1.2625 0.00000
33 1.4144 0.00000
34 1.6406 0.00000
35 1.6932 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2028 2.00000
2 -24.0097 2.00000
3 -23.6399 2.00000
4 -23.3085 2.00000
5 -14.0716 2.00000
6 -13.4821 2.00000
7 -12.6732 2.00000
8 -11.6220 2.00000
9 -10.5425 2.00000
10 -9.7773 2.00000
11 -9.4264 2.00000
12 -9.2949 2.00000
13 -8.9596 2.00000
14 -8.5646 2.00000
15 -8.4407 2.00000
16 -8.1947 2.00000
17 -7.8969 2.00000
18 -7.6446 2.00000
19 -7.1073 2.00000
20 -6.9160 2.00000
21 -6.7538 2.00000
22 -6.5232 2.00000
23 -6.3385 2.00033
24 -6.1516 2.01801
25 -5.9190 1.97991
26 -0.0228 0.00000
27 0.1203 0.00000
28 0.5840 0.00000
29 0.7160 0.00000
30 0.8548 0.00000
31 1.0299 0.00000
32 1.2076 0.00000
33 1.2969 0.00000
34 1.5502 0.00000
35 1.5908 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2026 2.00000
2 -24.0097 2.00000
3 -23.6399 2.00000
4 -23.3087 2.00000
5 -14.0717 2.00000
6 -13.4819 2.00000
7 -12.6732 2.00000
8 -11.6223 2.00000
9 -10.5426 2.00000
10 -9.7785 2.00000
11 -9.4250 2.00000
12 -9.2952 2.00000
13 -8.9592 2.00000
14 -8.5633 2.00000
15 -8.4415 2.00000
16 -8.1958 2.00000
17 -7.8967 2.00000
18 -7.6451 2.00000
19 -7.1070 2.00000
20 -6.9133 2.00000
21 -6.7530 2.00000
22 -6.5230 2.00000
23 -6.3382 2.00033
24 -6.1574 2.01644
25 -5.9151 1.96959
26 0.0235 0.00000
27 0.0937 0.00000
28 0.4969 0.00000
29 0.7029 0.00000
30 0.8285 0.00000
31 1.0288 0.00000
32 1.1366 0.00000
33 1.3849 0.00000
34 1.4902 0.00000
35 1.7276 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2026 2.00000
2 -24.0098 2.00000
3 -23.6398 2.00000
4 -23.3086 2.00000
5 -14.0723 2.00000
6 -13.4822 2.00000
7 -12.6714 2.00000
8 -11.6221 2.00000
9 -10.5450 2.00000
10 -9.7779 2.00000
11 -9.4272 2.00000
12 -9.2931 2.00000
13 -8.9595 2.00000
14 -8.5643 2.00000
15 -8.4364 2.00000
16 -8.1945 2.00000
17 -7.8945 2.00000
18 -7.6456 2.00000
19 -7.1097 2.00000
20 -6.9132 2.00000
21 -6.7573 2.00000
22 -6.5198 2.00000
23 -6.3423 2.00030
24 -6.1521 2.01789
25 -5.9254 1.99522
26 -0.0109 0.00000
27 0.2328 0.00000
28 0.6227 0.00000
29 0.6687 0.00000
30 0.8431 0.00000
31 0.9713 0.00000
32 1.2001 0.00000
33 1.2959 0.00000
34 1.4608 0.00000
35 1.5687 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2023 2.00000
2 -24.0093 2.00000
3 -23.6395 2.00000
4 -23.3082 2.00000
5 -14.0715 2.00000
6 -13.4818 2.00000
7 -12.6730 2.00000
8 -11.6219 2.00000
9 -10.5417 2.00000
10 -9.7775 2.00000
11 -9.4267 2.00000
12 -9.2949 2.00000
13 -8.9582 2.00000
14 -8.5627 2.00000
15 -8.4403 2.00000
16 -8.1950 2.00000
17 -7.8969 2.00000
18 -7.6443 2.00000
19 -7.1080 2.00000
20 -6.9134 2.00000
21 -6.7523 2.00000
22 -6.5233 2.00000
23 -6.3390 2.00032
24 -6.1513 2.01811
25 -5.9185 1.97856
26 0.0263 0.00000
27 0.1665 0.00000
28 0.5886 0.00000
29 0.6445 0.00000
30 0.9555 0.00000
31 1.1209 0.00000
32 1.1617 0.00000
33 1.3087 0.00000
34 1.5146 0.00000
35 1.5449 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
13.669 -16.748 -0.046 -0.022 0.004 0.058 0.028 -0.006
-16.748 20.550 0.058 0.028 -0.006 -0.074 -0.036 0.007
-0.046 0.058 -10.238 0.010 -0.037 12.645 -0.014 0.049
-0.022 0.028 0.010 -10.239 0.059 -0.014 12.646 -0.079
0.004 -0.006 -0.037 0.059 -10.335 0.049 -0.079 12.775
0.058 -0.074 12.645 -0.014 0.049 -15.537 0.019 -0.066
0.028 -0.036 -0.014 12.646 -0.079 0.019 -15.537 0.107
-0.006 0.007 0.049 -0.079 12.775 -0.066 0.107 -15.711
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.160 0.076 -0.015 0.065 0.031 -0.006
0.573 0.141 0.149 0.072 -0.014 0.030 0.014 -0.003
0.160 0.149 2.270 -0.019 0.071 0.282 -0.014 0.050
0.076 0.072 -0.019 2.286 -0.119 -0.014 0.285 -0.082
-0.015 -0.014 0.071 -0.119 2.464 0.050 -0.082 0.414
0.065 0.030 0.282 -0.014 0.050 0.039 -0.004 0.014
0.031 0.014 -0.014 0.285 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.082 0.414 0.014 -0.023 0.078
------------------------ 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 -14.32851 998.99787 -115.75394 -63.08396 -31.66949 -576.98581
Hartree 728.19424 1410.57865 700.03618 -61.55378 -14.01362 -422.31397
E(xc) -204.14331 -203.33127 -204.38481 0.08739 -0.01933 -0.29378
Local -1293.38800 -2958.85186 -1180.94369 133.53639 43.55887 988.18714
n-local 16.82396 15.94107 15.78819 -0.19830 -0.90083 0.03062
augment 7.24622 6.32791 8.32849 -0.60426 0.22431 0.36695
Kinetic 749.59600 718.40248 765.98905 -7.41833 3.33492 10.51443
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4663412 -4.4020981 -3.4074826 0.7651560 0.5148301 -0.4944116
in kB -3.9515159 -7.0529418 -5.4593913 1.2259155 0.8248491 -0.7921351
external PRESSURE = -5.4879497 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
-----------------------------------------------------------------------------------------------
-.307E+02 0.184E+03 0.639E+02 0.325E+02 -.203E+03 -.730E+02 -.180E+01 0.188E+02 0.908E+01 -.505E-04 -.511E-03 0.293E-03
-.612E+02 -.437E+02 0.133E+03 0.567E+02 0.394E+02 -.146E+03 0.461E+01 0.418E+01 0.135E+02 0.314E-03 0.408E-03 0.162E-03
0.140E+02 0.480E+02 -.125E+03 -.492E+00 -.490E+02 0.132E+03 -.134E+02 0.101E+01 -.769E+01 -.312E-03 -.264E-03 0.196E-03
0.107E+03 -.150E+03 0.215E+02 -.138E+03 0.149E+03 -.398E+02 0.313E+02 0.937E+00 0.183E+02 -.598E-03 0.646E-03 0.768E-04
0.119E+03 0.131E+03 -.110E+01 -.121E+03 -.133E+03 0.564E+00 0.255E+01 0.213E+01 0.596E+00 -.338E-03 -.297E-03 0.267E-03
-.163E+03 0.599E+02 0.192E+02 0.167E+03 -.619E+02 -.181E+02 -.365E+01 0.203E+01 -.105E+01 0.606E-03 -.897E-03 0.444E-03
0.727E+02 -.276E+02 -.148E+03 -.752E+02 0.281E+02 0.151E+03 0.232E+01 -.698E+00 -.323E+01 -.186E-03 0.521E-03 -.932E-04
-.204E+02 -.142E+03 0.456E+02 0.196E+02 0.146E+03 -.456E+02 0.965E+00 -.384E+01 -.453E-01 -.166E-03 0.129E-02 0.506E-04
0.125E+02 0.426E+02 -.245E+02 -.127E+02 -.451E+02 0.262E+02 0.226E+00 0.263E+01 -.171E+01 -.507E-04 -.768E-04 0.302E-04
0.442E+02 0.120E+02 0.286E+02 -.466E+02 -.118E+02 -.306E+02 0.241E+01 -.235E+00 0.201E+01 -.430E-04 -.525E-04 0.606E-04
-.339E+02 0.275E+02 0.319E+02 0.355E+02 -.292E+02 -.342E+02 -.159E+01 0.175E+01 0.218E+01 0.685E-04 -.114E-03 -.104E-04
-.418E+02 0.234E+01 -.316E+02 0.436E+02 -.183E+01 0.341E+02 -.179E+01 -.367E+00 -.256E+01 0.869E-04 -.506E-04 0.787E-04
0.485E+02 0.320E+01 -.206E+02 -.517E+02 -.372E+01 0.211E+02 0.315E+01 0.499E+00 -.446E+00 -.286E-04 0.226E-04 0.227E-04
-.123E+02 -.101E+02 -.467E+02 0.138E+02 0.107E+02 0.493E+02 -.154E+01 -.380E+00 -.271E+01 -.103E-04 0.438E-04 0.521E-04
0.295E+02 -.237E+02 0.228E+02 -.326E+02 0.244E+02 -.234E+02 0.300E+01 -.811E+00 0.610E+00 0.293E-04 0.113E-03 0.161E-04
-.236E+02 -.263E+02 0.293E+02 0.255E+02 0.276E+02 -.313E+02 -.176E+01 -.136E+01 0.215E+01 -.234E-04 0.108E-03 -.116E-04
-.210E+02 -.288E+02 -.246E+02 0.218E+02 0.298E+02 0.273E+02 -.665E+00 -.963E+00 -.276E+01 -.377E-04 0.105E-03 0.122E-04
-.570E+02 -.775E+02 -.649E+00 0.633E+02 0.831E+02 0.110E+00 -.616E+01 -.567E+01 0.605E+00 -.324E-03 -.174E-03 0.484E-04
-----------------------------------------------------------------------------------------------
-.182E+02 -.196E+02 -.268E+02 -.568E-13 -.142E-13 0.613E-13 0.182E+02 0.196E+02 0.268E+02 -.106E-02 0.820E-03 0.170E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67891 2.41879 4.71901 -0.011546 -0.011624 0.000570
5.52580 4.76033 3.68082 0.082859 -0.107568 0.009780
3.33280 3.79405 6.58954 0.029205 -0.016995 -0.084243
2.70086 6.44844 6.22099 -0.058801 -0.020865 0.069832
3.28557 2.49616 5.58188 -0.075404 0.046602 0.058472
5.99609 3.31265 4.31166 -0.073204 0.078898 -0.028549
2.67513 5.15483 7.24517 -0.101491 -0.170470 -0.003548
5.29276 6.39323 3.72619 0.106240 -0.088502 0.017757
3.18006 1.24936 6.39342 0.022024 0.061520 -0.013549
2.14068 2.61120 4.63229 0.015988 0.023471 0.033827
6.73073 2.51698 3.29672 -0.015173 0.111763 -0.110608
6.84323 3.50637 5.52317 -0.030836 0.144464 -0.005618
1.22981 4.91615 7.45505 -0.106073 -0.024444 0.065802
3.41380 5.36193 8.52474 0.015354 0.167505 -0.099312
3.88431 6.76580 3.43393 -0.096739 -0.133277 -0.048688
6.15616 7.04941 2.69584 0.052731 -0.051195 0.148651
5.60617 6.88447 5.10887 0.086219 0.071998 -0.076479
3.42801 7.08504 6.17128 0.158647 -0.081281 0.065902
-----------------------------------------------------------------------------------
total drift: -0.008311 0.003366 0.012956
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3667977322 eV
energy without entropy= -90.3834474010 energy(sigma->0) = -90.37234762
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.216
2 1.231 2.975 0.004 4.210
3 1.234 2.976 0.004 4.215
4 1.243 2.951 0.010 4.204
5 0.671 0.955 0.306 1.932
6 0.670 0.953 0.304 1.927
7 0.672 0.959 0.301 1.933
8 0.685 0.973 0.203 1.862
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
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 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.73 1.14 26.03
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.699
User time (sec): 157.827
System time (sec): 0.872
Elapsed time (sec): 158.913
Maximum memory used (kb): 886908.
Average memory used (kb): N/A
Minor page faults: 167275
Major page faults: 0
Voluntary context switches: 3309