./iterations/neb0_image01_iter124_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 02:15:47
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 0.467 0.245 0.474- 5 1.64 6 1.64
2 0.554 0.476 0.364- 6 1.64 8 1.65
3 0.330 0.379 0.662- 5 1.64 7 1.64
4 0.268 0.644 0.623- 18 0.97 7 1.65
5 0.328 0.250 0.561- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.333 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.262 0.515 0.726- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.532 0.639 0.371- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.321 0.126 0.643- 5 1.49
10 0.213 0.260 0.467- 5 1.49
11 0.670 0.254 0.326- 6 1.48
12 0.683 0.358 0.550- 6 1.49
13 0.117 0.491 0.748- 7 1.48
14 0.337 0.543 0.851- 7 1.49
15 0.391 0.673 0.339- 8 1.49
16 0.624 0.705 0.274- 8 1.49
17 0.564 0.689 0.509- 8 1.50
18 0.351 0.694 0.615- 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)
0.467209570 0.244621050 0.474021160
0.553537800 0.475728800 0.363771150
0.330280250 0.379412030 0.661533810
0.268018610 0.644026070 0.622970560
0.328118550 0.249877790 0.561056210
0.598637400 0.332643770 0.429653590
0.262016280 0.514546560 0.725813970
0.532240910 0.638703790 0.370894030
0.320819210 0.125995610 0.642933380
0.212994150 0.259630860 0.467086970
0.670277630 0.254245540 0.326030660
0.683347040 0.358370620 0.549581200
0.117303370 0.491217070 0.748127990
0.336544730 0.543249450 0.851378700
0.390882030 0.672841680 0.338504220
0.623584110 0.704702190 0.273646050
0.563580580 0.688921990 0.508732310
0.350693890 0.693783100 0.615322020
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)
0.46720957 0.24462105 0.47402116
0.55353780 0.47572880 0.36377115
0.33028025 0.37941203 0.66153381
0.26801861 0.64402607 0.62297056
0.32811855 0.24987779 0.56105621
0.59863740 0.33264377 0.42965359
0.26201628 0.51454656 0.72581397
0.53224091 0.63870379 0.37089403
0.32081921 0.12599561 0.64293338
0.21299415 0.25963086 0.46708697
0.67027763 0.25424554 0.32603066
0.68334704 0.35837062 0.54958120
0.11730337 0.49121707 0.74812799
0.33654473 0.54324945 0.85137870
0.39088203 0.67284168 0.33850422
0.62358411 0.70470219 0.27364605
0.56358058 0.68892199 0.50873231
0.35069389 0.69378310 0.61532202
position of ions in cartesian coordinates (Angst):
4.67209570 2.44621050 4.74021160
5.53537800 4.75728800 3.63771150
3.30280250 3.79412030 6.61533810
2.68018610 6.44026070 6.22970560
3.28118550 2.49877790 5.61056210
5.98637400 3.32643770 4.29653590
2.62016280 5.14546560 7.25813970
5.32240910 6.38703790 3.70894030
3.20819210 1.25995610 6.42933380
2.12994150 2.59630860 4.67086970
6.70277630 2.54245540 3.26030660
6.83347040 3.58370620 5.49581200
1.17303370 4.91217070 7.48127990
3.36544730 5.43249450 8.51378700
3.90882030 6.72841680 3.38504220
6.23584110 7.04702190 2.73646050
5.63580580 6.88921990 5.08732310
3.50693890 6.93783100 6.15322020
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4058 (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) : 0.3664725E+03 (-0.1429961E+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 = 864.96990588
-Hartree energ DENC = -2659.16880313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88083143
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00474990
eigenvalues EBANDS = -271.92948463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.47251763 eV
energy without entropy = 366.47726753 energy(sigma->0) = 366.47410093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3631043E+03 (-0.3498642E+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 = 864.96990588
-Hartree energ DENC = -2659.16880313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88083143
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00292990
eigenvalues EBANDS = -635.04149582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.36818625 eV
energy without entropy = 3.36525635 energy(sigma->0) = 3.36720962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9908169E+02 (-0.9873776E+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 = 864.96990588
-Hartree energ DENC = -2659.16880313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88083143
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02055464
eigenvalues EBANDS = -734.14081356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.71350676 eV
energy without entropy = -95.73406140 energy(sigma->0) = -95.72035831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4507722E+01 (-0.4498051E+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 = 864.96990588
-Hartree energ DENC = -2659.16880313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88083143
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02684537
eigenvalues EBANDS = -738.65482619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22122865 eV
energy without entropy = -100.24807402 energy(sigma->0) = -100.23017711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9001653E-01 (-0.8996473E-01)
number of electron 49.9999976 magnetization
augmentation part 2.6732498 magnetization
Broyden mixing:
rms(total) = 0.22238E+01 rms(broyden)= 0.22228E+01
rms(prec ) = 0.27338E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.96990588
-Hartree energ DENC = -2659.16880313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88083143
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02639530
eigenvalues EBANDS = -738.74439265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31124519 eV
energy without entropy = -100.33764049 energy(sigma->0) = -100.32004362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8626434E+01 (-0.3111709E+01)
number of electron 49.9999980 magnetization
augmentation part 2.1096217 magnetization
Broyden mixing:
rms(total) = 0.11680E+01 rms(broyden)= 0.11676E+01
rms(prec ) = 0.13007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
1.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.96990588
-Hartree energ DENC = -2762.14402327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64889624
PAW double counting = 3107.23783460 -3045.65370687
entropy T*S EENTRO = 0.01859172
eigenvalues EBANDS = -632.39746045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68481096 eV
energy without entropy = -91.70340268 energy(sigma->0) = -91.69100820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8103794E+00 (-0.1825709E+00)
number of electron 49.9999980 magnetization
augmentation part 2.0233071 magnetization
Broyden mixing:
rms(total) = 0.48403E+00 rms(broyden)= 0.48396E+00
rms(prec ) = 0.58978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
1.1385 1.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.96990588
-Hartree energ DENC = -2788.24587632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73583971
PAW double counting = 4732.32835612 -4670.85498200
entropy T*S EENTRO = 0.01704541
eigenvalues EBANDS = -607.45987157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87443157 eV
energy without entropy = -90.89147698 energy(sigma->0) = -90.88011338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3794007E+00 (-0.5568680E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0463180 magnetization
Broyden mixing:
rms(total) = 0.16733E+00 rms(broyden)= 0.16732E+00
rms(prec ) = 0.22726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.2067 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.96990588
-Hartree energ DENC = -2803.24125831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97930191
PAW double counting = 5451.62567095 -5390.15548105
entropy T*S EENTRO = 0.01639690
eigenvalues EBANDS = -593.32471838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49503090 eV
energy without entropy = -90.51142781 energy(sigma->0) = -90.50049654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8385305E-01 (-0.1357147E-01)
number of electron 49.9999980 magnetization
augmentation part 2.0495557 magnetization
Broyden mixing:
rms(total) = 0.42617E-01 rms(broyden)= 0.42594E-01
rms(prec ) = 0.84334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5212
2.3729 1.1082 1.1082 1.4955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.96990588
-Hartree energ DENC = -2819.20201434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00909997
PAW double counting = 5760.88344860 -5699.46946440
entropy T*S EENTRO = 0.01606565
eigenvalues EBANDS = -578.25337042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41117785 eV
energy without entropy = -90.42724350 energy(sigma->0) = -90.41653307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5116160E-02 (-0.4545062E-02)
number of electron 49.9999980 magnetization
augmentation part 2.0386250 magnetization
Broyden mixing:
rms(total) = 0.31517E-01 rms(broyden)= 0.31504E-01
rms(prec ) = 0.53461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5476
2.2912 2.2912 0.9146 1.1204 1.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.96990588
-Hartree energ DENC = -2827.88787003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37462068
PAW double counting = 5796.39069596 -5734.99096355
entropy T*S EENTRO = 0.01581083
eigenvalues EBANDS = -569.91341266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40606169 eV
energy without entropy = -90.42187252 energy(sigma->0) = -90.41133197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3925626E-02 (-0.6652998E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0409383 magnetization
Broyden mixing:
rms(total) = 0.13666E-01 rms(broyden)= 0.13664E-01
rms(prec ) = 0.31853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5524
2.6821 1.9423 1.0268 1.1886 1.2374 1.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.96990588
-Hartree energ DENC = -2828.88818189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32562461
PAW double counting = 5744.09145368 -5682.65881032
entropy T*S EENTRO = 0.01565940
eigenvalues EBANDS = -568.90078987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40998732 eV
energy without entropy = -90.42564672 energy(sigma->0) = -90.41520712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3573310E-02 (-0.6854262E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0453478 magnetization
Broyden mixing:
rms(total) = 0.12810E-01 rms(broyden)= 0.12800E-01
rms(prec ) = 0.22768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5181
2.6752 2.5486 0.9497 1.1249 1.1249 1.1015 1.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.96990588
-Hartree energ DENC = -2831.27876304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39572945
PAW double counting = 5742.16058174 -5680.71497136
entropy T*S EENTRO = 0.01548562
eigenvalues EBANDS = -566.59668012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41356063 eV
energy without entropy = -90.42904625 energy(sigma->0) = -90.41872250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2621226E-02 (-0.1467137E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0440620 magnetization
Broyden mixing:
rms(total) = 0.74183E-02 rms(broyden)= 0.74171E-02
rms(prec ) = 0.14425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6567
3.3566 2.5197 2.0742 0.9324 1.0917 1.0917 1.0936 1.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.96990588
-Hartree energ DENC = -2832.15175043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38408960
PAW double counting = 5724.18269700 -5662.73511657
entropy T*S EENTRO = 0.01549944
eigenvalues EBANDS = -565.71665797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41618185 eV
energy without entropy = -90.43168129 energy(sigma->0) = -90.42134833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2986634E-02 (-0.1366418E-03)
number of electron 49.9999980 magnetization
augmentation part 2.0426719 magnetization
Broyden mixing:
rms(total) = 0.58520E-02 rms(broyden)= 0.58486E-02
rms(prec ) = 0.91986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7195
4.4073 2.4807 2.3622 1.1428 1.1428 1.0655 0.8982 0.9878 0.9878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.96990588
-Hartree energ DENC = -2833.57925323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41868523
PAW double counting = 5733.98965514 -5672.54285672
entropy T*S EENTRO = 0.01544143
eigenvalues EBANDS = -564.32589741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41916849 eV
energy without entropy = -90.43460991 energy(sigma->0) = -90.42431563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1985761E-02 (-0.3640532E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0416344 magnetization
Broyden mixing:
rms(total) = 0.45687E-02 rms(broyden)= 0.45675E-02
rms(prec ) = 0.66970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7741
5.1378 2.6592 2.3609 1.4237 1.0782 1.0782 1.0727 1.0727 0.9287 0.9287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.96990588
-Hartree energ DENC = -2834.08755749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43210486
PAW double counting = 5738.39098108 -5676.94704978
entropy T*S EENTRO = 0.01538876
eigenvalues EBANDS = -563.83007877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42115425 eV
energy without entropy = -90.43654301 energy(sigma->0) = -90.42628384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1386306E-02 (-0.8073136E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0435919 magnetization
Broyden mixing:
rms(total) = 0.36470E-02 rms(broyden)= 0.36426E-02
rms(prec ) = 0.50367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8832
5.9599 3.0602 2.6153 1.8076 1.0237 1.0237 1.1467 1.1467 1.1151 0.9538
0.8623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.96990588
-Hartree energ DENC = -2834.02116097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41783874
PAW double counting = 5732.81987111 -5671.37141551
entropy T*S EENTRO = 0.01536596
eigenvalues EBANDS = -563.88809696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42254055 eV
energy without entropy = -90.43790652 energy(sigma->0) = -90.42766254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) :-0.7755601E-03 (-0.1662802E-04)
number of electron 49.9999980 magnetization
augmentation part 2.0435414 magnetization
Broyden mixing:
rms(total) = 0.22529E-02 rms(broyden)= 0.22525E-02
rms(prec ) = 0.28452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8572
6.4674 3.0812 2.4827 2.0988 1.0138 1.0138 1.1383 1.1383 0.9970 0.9970
0.9903 0.8679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.96990588
-Hartree energ DENC = -2834.08634135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41741159
PAW double counting = 5734.90164935 -5673.45354182
entropy T*S EENTRO = 0.01538505
eigenvalues EBANDS = -563.82293602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42331611 eV
energy without entropy = -90.43870117 energy(sigma->0) = -90.42844447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1736945E-03 (-0.5122790E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0434442 magnetization
Broyden mixing:
rms(total) = 0.12950E-02 rms(broyden)= 0.12945E-02
rms(prec ) = 0.17065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9274
6.7207 3.3180 2.5336 2.5336 1.6774 1.0335 1.0335 1.1615 1.1615 1.0603
1.0603 0.8813 0.8813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.96990588
-Hartree energ DENC = -2834.04113702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41455281
PAW double counting = 5734.51333581 -5673.06487519
entropy T*S EENTRO = 0.01538006
eigenvalues EBANDS = -563.86580336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42348981 eV
energy without entropy = -90.43886987 energy(sigma->0) = -90.42861650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2263607E-03 (-0.6121813E-05)
number of electron 49.9999980 magnetization
augmentation part 2.0429115 magnetization
Broyden mixing:
rms(total) = 0.65631E-03 rms(broyden)= 0.65523E-03
rms(prec ) = 0.85468E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9266
7.2605 4.0389 2.6449 2.3061 1.6868 1.0116 1.0116 1.1062 1.1062 1.0777
1.0777 0.9564 0.8666 0.8210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.96990588
-Hartree energ DENC = -2834.06591926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41646313
PAW double counting = 5736.85170326 -5675.40388822
entropy T*S EENTRO = 0.01537374
eigenvalues EBANDS = -563.84250591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42371617 eV
energy without entropy = -90.43908991 energy(sigma->0) = -90.42884075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1717133E-04 (-0.4882512E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0429009 magnetization
Broyden mixing:
rms(total) = 0.66421E-03 rms(broyden)= 0.66410E-03
rms(prec ) = 0.82287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9123
7.3953 4.0545 2.6432 2.0674 2.0674 1.0794 1.0794 1.1380 1.1380 1.1668
1.1668 0.9684 0.9347 0.9347 0.8514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.96990588
-Hartree energ DENC = -2834.06399400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41635821
PAW double counting = 5736.76575751 -5675.31798053
entropy T*S EENTRO = 0.01537672
eigenvalues EBANDS = -563.84430834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42373334 eV
energy without entropy = -90.43911006 energy(sigma->0) = -90.42885891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3541936E-04 (-0.6666399E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0429606 magnetization
Broyden mixing:
rms(total) = 0.48840E-03 rms(broyden)= 0.48826E-03
rms(prec ) = 0.62105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9648
7.6788 4.6167 2.7327 2.7327 2.1263 1.4115 1.0323 1.0323 1.1261 1.1261
1.1314 1.1314 0.9168 0.9168 0.8950 0.8298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.96990588
-Hartree energ DENC = -2834.06169314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41653857
PAW double counting = 5735.97212028 -5674.52446969
entropy T*S EENTRO = 0.01538055
eigenvalues EBANDS = -563.84670241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42376876 eV
energy without entropy = -90.43914931 energy(sigma->0) = -90.42889561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1818392E-04 (-0.3697298E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0429940 magnetization
Broyden mixing:
rms(total) = 0.28711E-03 rms(broyden)= 0.28705E-03
rms(prec ) = 0.36234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9146
7.7625 4.6397 2.7468 2.7468 2.1153 1.7237 1.0281 1.0281 1.0744 1.0744
1.1011 1.1011 0.9558 0.9558 0.8832 0.8832 0.7278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.96990588
-Hartree energ DENC = -2834.04975552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41594119
PAW double counting = 5735.40338674 -5673.95565744
entropy T*S EENTRO = 0.01537774
eigenvalues EBANDS = -563.85813673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42378694 eV
energy without entropy = -90.43916469 energy(sigma->0) = -90.42891286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2232116E-05 (-0.3795851E-06)
number of electron 49.9999980 magnetization
augmentation part 2.0429940 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.96990588
-Hartree energ DENC = -2834.04342699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41551857
PAW double counting = 5735.29861787 -5673.85075925
entropy T*S EENTRO = 0.01537470
eigenvalues EBANDS = -563.86417116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42378918 eV
energy without entropy = -90.43916388 energy(sigma->0) = -90.42891408
--------------------------------------------------------------------------------------------------------
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 -79.6609 2 -79.7308 3 -79.6833 4 -79.6236 5 -93.1071
6 -93.1065 7 -92.9849 8 -92.8577 9 -39.6474 10 -39.6337
11 -39.6534 12 -39.6313 13 -39.6348 14 -39.6239 15 -39.7553
16 -39.7846 17 -39.8949 18 -43.9596
E-fermi : -5.7893 XC(G=0): -2.6526 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2181 2.00000
2 -24.0194 2.00000
3 -23.6881 2.00000
4 -23.3475 2.00000
5 -14.0938 2.00000
6 -13.4543 2.00000
7 -12.6190 2.00000
8 -11.5963 2.00000
9 -10.5793 2.00000
10 -9.7708 2.00000
11 -9.4530 2.00000
12 -9.3107 2.00000
13 -9.0120 2.00000
14 -8.6187 2.00000
15 -8.4632 2.00000
16 -8.2151 2.00000
17 -7.9082 2.00000
18 -7.7228 2.00000
19 -7.1173 2.00000
20 -6.9360 2.00000
21 -6.7066 2.00000
22 -6.5624 2.00000
23 -6.3446 2.00062
24 -6.2107 2.01115
25 -5.9533 1.99004
26 0.0023 0.00000
27 0.0273 0.00000
28 0.5539 0.00000
29 0.6405 0.00000
30 0.7235 0.00000
31 1.1306 0.00000
32 1.3784 0.00000
33 1.5108 0.00000
34 1.6333 0.00000
35 1.6810 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2186 2.00000
2 -24.0200 2.00000
3 -23.6885 2.00000
4 -23.3480 2.00000
5 -14.0941 2.00000
6 -13.4546 2.00000
7 -12.6195 2.00000
8 -11.5967 2.00000
9 -10.5789 2.00000
10 -9.7706 2.00000
11 -9.4553 2.00000
12 -9.3113 2.00000
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14 -8.6192 2.00000
15 -8.4631 2.00000
16 -8.2150 2.00000
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18 -7.7233 2.00000
19 -7.1198 2.00000
20 -6.9376 2.00000
21 -6.7073 2.00000
22 -6.5633 2.00000
23 -6.3469 2.00058
24 -6.2062 2.01206
25 -5.9575 1.99962
26 0.0221 0.00000
27 0.1458 0.00000
28 0.5691 0.00000
29 0.6695 0.00000
30 0.7695 0.00000
31 0.9380 0.00000
32 1.2779 0.00000
33 1.4403 0.00000
34 1.6468 0.00000
35 1.6955 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2186 2.00000
2 -24.0200 2.00000
3 -23.6884 2.00000
4 -23.3480 2.00000
5 -14.0937 2.00000
6 -13.4544 2.00000
7 -12.6208 2.00000
8 -11.5970 2.00000
9 -10.5769 2.00000
10 -9.7712 2.00000
11 -9.4533 2.00000
12 -9.3128 2.00000
13 -9.0117 2.00000
14 -8.6179 2.00000
15 -8.4672 2.00000
16 -8.2171 2.00000
17 -7.9116 2.00000
18 -7.7227 2.00000
19 -7.1162 2.00000
20 -6.9376 2.00000
21 -6.7079 2.00000
22 -6.5641 2.00000
23 -6.3417 2.00066
24 -6.2114 2.01101
25 -5.9478 1.97625
26 0.0227 0.00000
27 0.0363 0.00000
28 0.5068 0.00000
29 0.6647 0.00000
30 0.9442 0.00000
31 0.9817 0.00000
32 1.1166 0.00000
33 1.4718 0.00000
34 1.5661 0.00000
35 1.7173 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2187 2.00000
2 -24.0200 2.00000
3 -23.6885 2.00000
4 -23.3479 2.00000
5 -14.0942 2.00000
6 -13.4544 2.00000
7 -12.6195 2.00000
8 -11.5971 2.00000
9 -10.5791 2.00000
10 -9.7714 2.00000
11 -9.4545 2.00000
12 -9.3115 2.00000
13 -9.0112 2.00000
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16 -8.2164 2.00000
17 -7.9092 2.00000
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20 -6.9346 2.00000
21 -6.7072 2.00000
22 -6.5629 2.00000
23 -6.3469 2.00058
24 -6.2118 2.01093
25 -5.9544 1.99256
26 0.0211 0.00000
27 0.1569 0.00000
28 0.4763 0.00000
29 0.6927 0.00000
30 0.7707 0.00000
31 1.0109 0.00000
32 1.2236 0.00000
33 1.4176 0.00000
34 1.5880 0.00000
35 1.7062 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2186 2.00000
2 -24.0200 2.00000
3 -23.6885 2.00000
4 -23.3479 2.00000
5 -14.0937 2.00000
6 -13.4544 2.00000
7 -12.6209 2.00000
8 -11.5967 2.00000
9 -10.5763 2.00000
10 -9.7706 2.00000
11 -9.4552 2.00000
12 -9.3130 2.00000
13 -9.0111 2.00000
14 -8.6177 2.00000
15 -8.4668 2.00000
16 -8.2163 2.00000
17 -7.9121 2.00000
18 -7.7226 2.00000
19 -7.1182 2.00000
20 -6.9384 2.00000
21 -6.7076 2.00000
22 -6.5644 2.00000
23 -6.3434 2.00064
24 -6.2060 2.01210
25 -5.9513 1.98519
26 0.0331 0.00000
27 0.1236 0.00000
28 0.5902 0.00000
29 0.7155 0.00000
30 0.8427 0.00000
31 1.0241 0.00000
32 1.2014 0.00000
33 1.2933 0.00000
34 1.5282 0.00000
35 1.5581 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2186 2.00000
2 -24.0199 2.00000
3 -23.6885 2.00000
4 -23.3481 2.00000
5 -14.0938 2.00000
6 -13.4541 2.00000
7 -12.6210 2.00000
8 -11.5971 2.00000
9 -10.5765 2.00000
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12 -9.3132 2.00000
13 -9.0104 2.00000
14 -8.6167 2.00000
15 -8.4673 2.00000
16 -8.2177 2.00000
17 -7.9121 2.00000
18 -7.7229 2.00000
19 -7.1170 2.00000
20 -6.9355 2.00000
21 -6.7076 2.00000
22 -6.5640 2.00000
23 -6.3433 2.00064
24 -6.2117 2.01096
25 -5.9476 1.97576
26 0.0704 0.00000
27 0.1044 0.00000
28 0.5086 0.00000
29 0.7005 0.00000
30 0.8229 0.00000
31 1.0270 0.00000
32 1.1419 0.00000
33 1.3366 0.00000
34 1.4853 0.00000
35 1.7436 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2185 2.00000
2 -24.0200 2.00000
3 -23.6884 2.00000
4 -23.3480 2.00000
5 -14.0941 2.00000
6 -13.4544 2.00000
7 -12.6197 2.00000
8 -11.5968 2.00000
9 -10.5784 2.00000
10 -9.7708 2.00000
11 -9.4562 2.00000
12 -9.3117 2.00000
13 -9.0107 2.00000
14 -8.6179 2.00000
15 -8.4632 2.00000
16 -8.2156 2.00000
17 -7.9098 2.00000
18 -7.7234 2.00000
19 -7.1207 2.00000
20 -6.9355 2.00000
21 -6.7068 2.00000
22 -6.5633 2.00000
23 -6.3485 2.00056
24 -6.2064 2.01202
25 -5.9576 1.99975
26 0.0331 0.00000
27 0.2454 0.00000
28 0.6110 0.00000
29 0.6754 0.00000
30 0.8259 0.00000
31 0.9773 0.00000
32 1.1975 0.00000
33 1.2843 0.00000
34 1.4308 0.00000
35 1.5708 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2182 2.00000
2 -24.0196 2.00000
3 -23.6881 2.00000
4 -23.3476 2.00000
5 -14.0936 2.00000
6 -13.4539 2.00000
7 -12.6208 2.00000
8 -11.5965 2.00000
9 -10.5755 2.00000
10 -9.7706 2.00000
11 -9.4558 2.00000
12 -9.3131 2.00000
13 -9.0094 2.00000
14 -8.6161 2.00000
15 -8.4664 2.00000
16 -8.2166 2.00000
17 -7.9122 2.00000
18 -7.7223 2.00000
19 -7.1185 2.00000
20 -6.9357 2.00000
21 -6.7067 2.00000
22 -6.5641 2.00000
23 -6.3443 2.00062
24 -6.2057 2.01216
25 -5.9507 1.98354
26 0.0763 0.00000
27 0.1825 0.00000
28 0.5854 0.00000
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30 0.9421 0.00000
31 1.1032 0.00000
32 1.1600 0.00000
33 1.3028 0.00000
34 1.4822 0.00000
35 1.5552 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
13.675 -16.755 -0.044 -0.021 0.004 0.056 0.026 -0.005
-16.755 20.559 0.056 0.026 -0.005 -0.071 -0.033 0.007
-0.044 0.056 -10.243 0.012 -0.037 12.652 -0.016 0.049
-0.021 0.026 0.012 -10.246 0.061 -0.016 12.656 -0.082
0.004 -0.005 -0.037 0.061 -10.340 0.049 -0.082 12.782
0.056 -0.071 12.652 -0.016 0.049 -15.547 0.021 -0.066
0.026 -0.033 -0.016 12.656 -0.082 0.021 -15.551 0.110
-0.005 0.007 0.049 -0.082 12.782 -0.066 0.110 -15.721
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.154 0.071 -0.014 0.062 0.029 -0.005
0.574 0.140 0.144 0.067 -0.013 0.028 0.013 -0.002
0.154 0.144 2.269 -0.023 0.073 0.280 -0.016 0.050
0.071 0.067 -0.023 2.289 -0.122 -0.016 0.287 -0.084
-0.014 -0.013 0.073 -0.122 2.463 0.050 -0.084 0.413
0.062 0.028 0.280 -0.016 0.050 0.039 -0.005 0.014
0.029 0.013 -0.016 0.287 -0.084 -0.005 0.042 -0.024
-0.005 -0.002 0.050 -0.084 0.413 0.014 -0.024 0.077
------------------------ 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 6.25423 961.61669 -102.90307 -59.31984 -37.95362 -587.93653
Hartree 735.73122 1388.65360 709.68024 -59.04512 -18.56684 -424.97245
E(xc) -204.17309 -203.53192 -204.48519 0.06587 -0.02931 -0.31565
Local -1317.36215 -2904.11522 -1203.32931 126.06784 53.92065 1000.16356
n-local 17.09518 16.40494 15.97956 0.41066 -0.58648 -0.22643
augment 6.94804 6.53428 8.28370 -0.59151 0.22460 0.49036
Kinetic 745.22184 723.92555 766.34462 -7.42373 3.00030 12.57661
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7516718 -2.9790215 -2.8963976 0.1641781 0.0092988 -0.2205322
in kB -4.4086661 -4.7729207 -4.6405426 0.2630424 0.0148983 -0.3533318
external PRESSURE = -4.6073765 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
-----------------------------------------------------------------------------------------------
-.312E+02 0.181E+03 0.604E+02 0.329E+02 -.199E+03 -.688E+02 -.165E+01 0.181E+02 0.846E+01 -.176E-03 -.154E-03 0.356E-03
-.583E+02 -.419E+02 0.136E+03 0.537E+02 0.375E+02 -.151E+03 0.456E+01 0.443E+01 0.148E+02 0.446E-03 0.307E-03 0.952E-04
0.134E+02 0.483E+02 -.125E+03 0.165E+00 -.490E+02 0.133E+03 -.136E+02 0.779E+00 -.769E+01 -.536E-03 -.340E-03 0.557E-04
0.110E+03 -.157E+03 0.226E+02 -.144E+03 0.162E+03 -.394E+02 0.338E+02 -.485E+01 0.169E+02 -.762E-03 0.659E-03 0.258E-03
0.115E+03 0.133E+03 -.919E+00 -.118E+03 -.135E+03 0.655E+00 0.274E+01 0.215E+01 0.257E+00 -.666E-03 -.599E-03 0.191E-03
-.161E+03 0.642E+02 0.177E+02 0.165E+03 -.652E+02 -.171E+02 -.356E+01 0.100E+01 -.635E+00 0.864E-03 -.797E-03 0.404E-03
0.792E+02 -.260E+02 -.146E+03 -.809E+02 0.273E+02 0.149E+03 0.162E+01 -.126E+01 -.296E+01 -.410E-03 0.970E-03 -.216E-04
-.198E+02 -.144E+03 0.430E+02 0.192E+02 0.147E+03 -.431E+02 0.564E+00 -.340E+01 0.120E+00 -.170E-03 0.138E-02 0.343E-04
0.113E+02 0.429E+02 -.249E+02 -.115E+02 -.456E+02 0.267E+02 0.157E+00 0.265E+01 -.176E+01 -.731E-04 -.701E-04 0.232E-04
0.442E+02 0.127E+02 0.284E+02 -.466E+02 -.125E+02 -.304E+02 0.244E+01 -.201E+00 0.200E+01 -.346E-04 -.565E-04 0.848E-04
-.333E+02 0.279E+02 0.325E+02 0.349E+02 -.296E+02 -.347E+02 -.155E+01 0.170E+01 0.225E+01 0.641E-04 -.789E-04 -.170E-04
-.418E+02 0.101E+01 -.315E+02 0.436E+02 -.465E+00 0.341E+02 -.179E+01 -.530E+00 -.253E+01 0.759E-04 -.276E-04 0.557E-04
0.480E+02 0.303E+01 -.204E+02 -.512E+02 -.353E+01 0.209E+02 0.314E+01 0.484E+00 -.483E+00 -.640E-05 0.432E-04 0.143E-04
-.123E+02 -.118E+02 -.465E+02 0.139E+02 0.124E+02 0.492E+02 -.157E+01 -.601E+00 -.267E+01 -.339E-04 0.663E-04 0.375E-04
0.298E+02 -.234E+02 0.229E+02 -.328E+02 0.240E+02 -.236E+02 0.300E+01 -.714E+00 0.677E+00 0.419E-04 0.842E-04 0.114E-04
-.250E+02 -.268E+02 0.281E+02 0.270E+02 0.282E+02 -.302E+02 -.192E+01 -.139E+01 0.206E+01 -.388E-04 0.722E-04 0.658E-06
-.207E+02 -.288E+02 -.246E+02 0.214E+02 0.299E+02 0.273E+02 -.699E+00 -.101E+01 -.273E+01 -.330E-04 0.803E-04 -.599E-05
-.664E+02 -.667E+02 0.175E+01 0.736E+02 0.712E+02 -.259E+01 -.703E+01 -.448E+01 0.825E+00 -.496E-03 -.173E-03 0.786E-04
-----------------------------------------------------------------------------------------------
-.186E+02 -.128E+02 -.269E+02 0.995E-13 0.568E-13 0.622E-14 0.186E+02 0.128E+02 0.269E+02 -.194E-02 0.137E-02 0.166E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67210 2.44621 4.74021 0.016176 0.009420 -0.011422
5.53538 4.75729 3.63771 -0.011996 0.046372 -0.039232
3.30280 3.79412 6.61534 0.008156 0.032642 0.036809
2.68019 6.44026 6.22971 -0.134509 -0.122947 0.065190
3.28119 2.49878 5.61056 -0.027128 -0.030257 -0.007064
5.98637 3.32644 4.29654 -0.017156 -0.024339 0.014581
2.62016 5.14547 7.25814 -0.003355 0.069151 -0.048524
5.32241 6.38704 3.70894 0.008248 -0.012390 -0.011333
3.20819 1.25996 6.42933 0.009742 -0.012569 0.000378
2.12994 2.59631 4.67087 -0.008696 0.008410 -0.003637
6.70278 2.54246 3.26031 0.008178 -0.001586 -0.004660
6.83347 3.58371 5.49581 0.008355 0.012577 -0.001186
1.17303 4.91217 7.48128 -0.045515 -0.017562 0.014629
3.36545 5.43249 8.51379 0.009032 -0.001721 0.017481
3.90882 6.72842 3.38504 0.011949 -0.027613 -0.015476
6.23584 7.04702 2.73646 0.033461 0.011871 -0.006326
5.63581 6.88922 5.08732 -0.014521 0.002035 0.010031
3.50694 6.93783 6.15322 0.149579 0.058506 -0.010239
-----------------------------------------------------------------------------------
total drift: 0.012110 0.018782 -0.001529
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4237891757 eV
energy without entropy= -90.4391638795 energy(sigma->0) = -90.42891408
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.215
2 1.232 2.979 0.005 4.216
3 1.235 2.979 0.004 4.218
4 1.245 2.946 0.011 4.202
5 0.671 0.958 0.308 1.938
6 0.671 0.958 0.309 1.937
7 0.674 0.962 0.300 1.936
8 0.686 0.978 0.205 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
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 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 162.046
User time (sec): 161.166
System time (sec): 0.880
Elapsed time (sec): 162.087
Maximum memory used (kb): 887944.
Average memory used (kb): N/A
Minor page faults: 166455
Major page faults: 0
Voluntary context switches: 2712