./iterations/neb0_image02_iter25_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 21:37:45
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 0.469 0.239 0.474- 5 1.64 6 1.64
2 0.547 0.476 0.373- 6 1.64 8 1.65
3 0.333 0.377 0.660- 5 1.64 7 1.65
4 0.283 0.640 0.606- 18 0.93 7 1.66
5 0.330 0.246 0.562- 10 1.49 9 1.50 3 1.64 1 1.64
6 0.598 0.331 0.432- 11 1.49 12 1.50 2 1.64 1 1.64
7 0.270 0.518 0.719- 13 1.48 14 1.50 3 1.65 4 1.66
8 0.528 0.640 0.379- 17 1.47 16 1.48 15 1.51 2 1.65
9 0.321 0.122 0.645- 5 1.50
10 0.214 0.254 0.467- 5 1.49
11 0.671 0.250 0.330- 6 1.49
12 0.686 0.346 0.552- 6 1.50
13 0.125 0.497 0.737- 7 1.48
14 0.342 0.541 0.848- 7 1.50
15 0.387 0.689 0.355- 8 1.51
16 0.606 0.702 0.270- 8 1.48
17 0.565 0.686 0.514- 8 1.47
18 0.334 0.718 0.608- 4 0.93
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)
0.468930510 0.238527790 0.474436680
0.547135080 0.476053460 0.373275960
0.333048350 0.377169710 0.660052160
0.283421300 0.640232660 0.606131740
0.329766190 0.245983790 0.561547250
0.598042030 0.331078460 0.431739740
0.270344730 0.518374570 0.718817990
0.528456490 0.640139170 0.378628360
0.320918820 0.122341400 0.645159850
0.214155600 0.254377410 0.467186370
0.670681740 0.249920870 0.329598120
0.686277310 0.345510800 0.552273270
0.124912660 0.496910660 0.736503960
0.341799160 0.541043950 0.848440910
0.387075170 0.688584220 0.355038970
0.606485300 0.702233860 0.269927390
0.564883700 0.685626170 0.514034960
0.333752000 0.718409020 0.608264340
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)
0.46893051 0.23852779 0.47443668
0.54713508 0.47605346 0.37327596
0.33304835 0.37716971 0.66005216
0.28342130 0.64023266 0.60613174
0.32976619 0.24598379 0.56154725
0.59804203 0.33107846 0.43173974
0.27034473 0.51837457 0.71881799
0.52845649 0.64013917 0.37862836
0.32091882 0.12234140 0.64515985
0.21415560 0.25437741 0.46718637
0.67068174 0.24992087 0.32959812
0.68627731 0.34551080 0.55227327
0.12491266 0.49691066 0.73650396
0.34179916 0.54104395 0.84844091
0.38707517 0.68858422 0.35503897
0.60648530 0.70223386 0.26992739
0.56488370 0.68562617 0.51403496
0.33375200 0.71840902 0.60826434
position of ions in cartesian coordinates (Angst):
4.68930510 2.38527790 4.74436680
5.47135080 4.76053460 3.73275960
3.33048350 3.77169710 6.60052160
2.83421300 6.40232660 6.06131740
3.29766190 2.45983790 5.61547250
5.98042030 3.31078460 4.31739740
2.70344730 5.18374570 7.18817990
5.28456490 6.40139170 3.78628360
3.20918820 1.22341400 6.45159850
2.14155600 2.54377410 4.67186370
6.70681740 2.49920870 3.29598120
6.86277310 3.45510800 5.52273270
1.24912660 4.96910660 7.36503960
3.41799160 5.41043950 8.48440910
3.87075170 6.88584220 3.55038970
6.06485300 7.02233860 2.69927390
5.64883700 6.85626170 5.14034960
3.33752000 7.18409020 6.08264340
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3676001E+03 (-0.1429749E+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 = 897.91078178
-Hartree energ DENC = -2692.03099068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87924591
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00417154
eigenvalues EBANDS = -270.87960698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.60007648 eV
energy without entropy = 367.60424803 energy(sigma->0) = 367.60146700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3632767E+03 (-0.3488321E+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 = 897.91078178
-Hartree energ DENC = -2692.03099068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87924591
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00366733
eigenvalues EBANDS = -634.16410146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.32342088 eV
energy without entropy = 4.31975355 energy(sigma->0) = 4.32219844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9987162E+02 (-0.9953423E+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 = 897.91078178
-Hartree energ DENC = -2692.03099068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87924591
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01888885
eigenvalues EBANDS = -734.05094774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.54820388 eV
energy without entropy = -95.56709273 energy(sigma->0) = -95.55450017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4518678E+01 (-0.4508157E+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 = 897.91078178
-Hartree energ DENC = -2692.03099068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87924591
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03194642
eigenvalues EBANDS = -738.58268289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.06688147 eV
energy without entropy = -100.09882789 energy(sigma->0) = -100.07753027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8590237E-01 (-0.8585867E-01)
number of electron 49.9999944 magnetization
augmentation part 2.6904777 magnetization
Broyden mixing:
rms(total) = 0.22182E+01 rms(broyden)= 0.22171E+01
rms(prec ) = 0.27324E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.91078178
-Hartree energ DENC = -2692.03099068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87924591
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03131863
eigenvalues EBANDS = -738.66795747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15278383 eV
energy without entropy = -100.18410247 energy(sigma->0) = -100.16322338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8689638E+01 (-0.3109605E+01)
number of electron 49.9999952 magnetization
augmentation part 2.1275112 magnetization
Broyden mixing:
rms(total) = 0.11678E+01 rms(broyden)= 0.11674E+01
rms(prec ) = 0.13014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
1.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.91078178
-Hartree energ DENC = -2795.32033417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64909843
PAW double counting = 3088.94781861 -3027.37622842
entropy T*S EENTRO = 0.02047610
eigenvalues EBANDS = -631.92990980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.46314626 eV
energy without entropy = -91.48362236 energy(sigma->0) = -91.46997163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8103486E+00 (-0.1860937E+00)
number of electron 49.9999954 magnetization
augmentation part 2.0364881 magnetization
Broyden mixing:
rms(total) = 0.48177E+00 rms(broyden)= 0.48170E+00
rms(prec ) = 0.59025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2472
1.1556 1.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.91078178
-Hartree energ DENC = -2821.46658325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72847904
PAW double counting = 4696.31652912 -4634.86853664
entropy T*S EENTRO = 0.01971982
eigenvalues EBANDS = -606.92833878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65279771 eV
energy without entropy = -90.67251753 energy(sigma->0) = -90.65937098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3850788E+00 (-0.5489807E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0597764 magnetization
Broyden mixing:
rms(total) = 0.17305E+00 rms(broyden)= 0.17304E+00
rms(prec ) = 0.23641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
2.1980 1.0990 1.0990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.91078178
-Hartree energ DENC = -2836.14869403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93400139
PAW double counting = 5367.13123548 -5305.68627192
entropy T*S EENTRO = 0.01843555
eigenvalues EBANDS = -593.06235839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26771894 eV
energy without entropy = -90.28615449 energy(sigma->0) = -90.27386413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9471910E-01 (-0.1472370E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0629496 magnetization
Broyden mixing:
rms(total) = 0.43853E-01 rms(broyden)= 0.43829E-01
rms(prec ) = 0.87848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
2.3543 1.1024 1.1024 1.4236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.91078178
-Hartree energ DENC = -2852.75168573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99906868
PAW double counting = 5672.45296119 -5611.06791242
entropy T*S EENTRO = 0.01817437
eigenvalues EBANDS = -577.36953891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17299984 eV
energy without entropy = -90.19117421 energy(sigma->0) = -90.17905797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7024969E-02 (-0.4280250E-02)
number of electron 49.9999954 magnetization
augmentation part 2.0530813 magnetization
Broyden mixing:
rms(total) = 0.30895E-01 rms(broyden)= 0.30883E-01
rms(prec ) = 0.54798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5441
2.2832 2.2832 0.9182 1.1179 1.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.91078178
-Hartree energ DENC = -2861.41662545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35857861
PAW double counting = 5702.42806061 -5641.05675054
entropy T*S EENTRO = 0.01808469
eigenvalues EBANDS = -569.04325578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16597487 eV
energy without entropy = -90.18405957 energy(sigma->0) = -90.17200311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3784039E-02 (-0.6547262E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0549978 magnetization
Broyden mixing:
rms(total) = 0.14051E-01 rms(broyden)= 0.14050E-01
rms(prec ) = 0.33121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
2.6525 2.0126 1.0422 1.1357 1.2199 1.2199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.91078178
-Hartree energ DENC = -2862.95687917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32930015
PAW double counting = 5653.18604104 -5591.78298267
entropy T*S EENTRO = 0.01793423
eigenvalues EBANDS = -567.50910548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16975891 eV
energy without entropy = -90.18769314 energy(sigma->0) = -90.17573699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3389978E-02 (-0.6223885E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0586817 magnetization
Broyden mixing:
rms(total) = 0.12448E-01 rms(broyden)= 0.12439E-01
rms(prec ) = 0.23001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
2.7373 2.4986 0.9387 1.1229 1.1229 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.91078178
-Hartree energ DENC = -2865.43822544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39893872
PAW double counting = 5650.23712200 -5588.82111999
entropy T*S EENTRO = 0.01784853
eigenvalues EBANDS = -565.11364570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17314889 eV
energy without entropy = -90.19099742 energy(sigma->0) = -90.17909840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2588950E-02 (-0.1236556E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0575072 magnetization
Broyden mixing:
rms(total) = 0.69278E-02 rms(broyden)= 0.69269E-02
rms(prec ) = 0.14676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6815
3.4721 2.4799 2.1799 0.9450 1.0969 1.0969 1.0906 1.0906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.91078178
-Hartree energ DENC = -2866.34062847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39025177
PAW double counting = 5635.22458224 -5573.80567825
entropy T*S EENTRO = 0.01782421
eigenvalues EBANDS = -564.20802233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17573784 eV
energy without entropy = -90.19356205 energy(sigma->0) = -90.18167924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3394218E-02 (-0.1344579E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0564172 magnetization
Broyden mixing:
rms(total) = 0.52000E-02 rms(broyden)= 0.51970E-02
rms(prec ) = 0.87023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7193
4.4299 2.4885 2.3545 1.1335 1.1335 1.0283 0.8905 1.0075 1.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.91078178
-Hartree energ DENC = -2867.86625083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42386911
PAW double counting = 5644.07840027 -5582.65844509
entropy T*S EENTRO = 0.01773669
eigenvalues EBANDS = -562.72037518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17913206 eV
energy without entropy = -90.19686875 energy(sigma->0) = -90.18504429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2114010E-02 (-0.2766023E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0557909 magnetization
Broyden mixing:
rms(total) = 0.36142E-02 rms(broyden)= 0.36133E-02
rms(prec ) = 0.57913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7896
5.2022 2.6895 2.2876 1.4717 1.0961 1.0961 1.0905 1.0905 0.9360 0.9360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.91078178
-Hartree energ DENC = -2868.24921009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42995784
PAW double counting = 5646.20332239 -5584.78551402
entropy T*S EENTRO = 0.01770718
eigenvalues EBANDS = -562.34344235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18124607 eV
energy without entropy = -90.19895325 energy(sigma->0) = -90.18714846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1634749E-02 (-0.7156257E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0573999 magnetization
Broyden mixing:
rms(total) = 0.39574E-02 rms(broyden)= 0.39541E-02
rms(prec ) = 0.53751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8493
5.8540 2.8794 2.4936 1.8448 1.0372 1.0372 1.1485 1.1485 1.0953 0.9021
0.9021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.91078178
-Hartree energ DENC = -2868.20681092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41615068
PAW double counting = 5641.31493338 -5579.89384995
entropy T*S EENTRO = 0.01768312
eigenvalues EBANDS = -562.37692011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18288082 eV
energy without entropy = -90.20056394 energy(sigma->0) = -90.18877519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.6406043E-03 (-0.1540855E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0571286 magnetization
Broyden mixing:
rms(total) = 0.19280E-02 rms(broyden)= 0.19274E-02
rms(prec ) = 0.25514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8210
6.2770 2.9066 2.3673 2.0458 1.0058 1.0058 1.1449 1.1449 1.0699 1.0699
0.9343 0.8793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.91078178
-Hartree energ DENC = -2868.28901279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41749295
PAW double counting = 5643.64882024 -5582.22833470
entropy T*S EENTRO = 0.01767701
eigenvalues EBANDS = -562.29609712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18352142 eV
energy without entropy = -90.20119844 energy(sigma->0) = -90.18941376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1862778E-03 (-0.3598090E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0570340 magnetization
Broyden mixing:
rms(total) = 0.12121E-02 rms(broyden)= 0.12118E-02
rms(prec ) = 0.16984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9319
6.8969 3.5154 2.5427 2.4229 1.5150 1.0226 1.0226 1.1189 1.1189 0.9026
0.9026 1.0666 1.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.91078178
-Hartree energ DENC = -2868.26191738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41588767
PAW double counting = 5643.51647979 -5582.09582906
entropy T*S EENTRO = 0.01767299
eigenvalues EBANDS = -562.32193469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18370770 eV
energy without entropy = -90.20138069 energy(sigma->0) = -90.18959870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2779987E-03 (-0.5894716E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0567456 magnetization
Broyden mixing:
rms(total) = 0.68626E-03 rms(broyden)= 0.68523E-03
rms(prec ) = 0.88903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9044
7.3173 3.9557 2.6468 2.2018 1.6357 0.9899 0.9899 1.0400 1.0400 1.0954
1.0954 0.9655 0.8438 0.8438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.91078178
-Hartree energ DENC = -2868.27670677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41662749
PAW double counting = 5645.52049891 -5584.10015370
entropy T*S EENTRO = 0.01766632
eigenvalues EBANDS = -562.30785091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18398570 eV
energy without entropy = -90.20165202 energy(sigma->0) = -90.18987447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2374305E-04 (-0.9431149E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0566825 magnetization
Broyden mixing:
rms(total) = 0.76228E-03 rms(broyden)= 0.76216E-03
rms(prec ) = 0.95540E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8683
7.3669 4.0312 2.6345 2.2174 1.7580 1.0578 1.0578 1.0023 1.0023 1.0663
1.0663 0.9436 0.8675 0.9765 0.9765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.91078178
-Hartree energ DENC = -2868.28523680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41728120
PAW double counting = 5645.53026939 -5584.11011958
entropy T*S EENTRO = 0.01766821
eigenvalues EBANDS = -562.29980484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18400944 eV
energy without entropy = -90.20167766 energy(sigma->0) = -90.18989885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.3745546E-04 (-0.4469716E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0566539 magnetization
Broyden mixing:
rms(total) = 0.47072E-03 rms(broyden)= 0.47064E-03
rms(prec ) = 0.61017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9282
7.6571 4.3934 2.5694 2.5694 1.7511 1.7511 1.1147 1.1147 1.0052 1.0052
1.1450 1.1450 0.9229 0.9229 0.8916 0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.91078178
-Hartree energ DENC = -2868.27790992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41706890
PAW double counting = 5645.04305378 -5583.62297053
entropy T*S EENTRO = 0.01766960
eigenvalues EBANDS = -562.30689170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18404690 eV
energy without entropy = -90.20171650 energy(sigma->0) = -90.18993676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.3566914E-04 (-0.1126690E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0568022 magnetization
Broyden mixing:
rms(total) = 0.30510E-03 rms(broyden)= 0.30464E-03
rms(prec ) = 0.38621E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9262
7.7709 4.7420 2.7812 2.7812 1.9348 1.7689 1.0849 1.0849 1.0422 1.0422
1.1153 1.1153 0.9200 0.9200 0.9431 0.9109 0.7882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.91078178
-Hartree energ DENC = -2868.25252614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41580768
PAW double counting = 5644.27256950 -5582.85228676
entropy T*S EENTRO = 0.01766615
eigenvalues EBANDS = -562.33124598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18408257 eV
energy without entropy = -90.20174872 energy(sigma->0) = -90.18997128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5476354E-05 (-0.2306805E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0568022 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.91078178
-Hartree energ DENC = -2868.25797868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41615189
PAW double counting = 5644.43255419 -5583.01236536
entropy T*S EENTRO = 0.01766554
eigenvalues EBANDS = -562.32604861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18408804 eV
energy without entropy = -90.20175358 energy(sigma->0) = -90.18997656
--------------------------------------------------------------------------------------------------------
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 -79.5733 2 -79.7320 3 -79.6132 4 -79.7091 5 -93.0884
6 -93.0990 7 -93.1080 8 -92.7637 9 -39.6323 10 -39.5844
11 -39.5498 12 -39.5113 13 -39.5530 14 -39.7200 15 -39.4561
16 -39.7592 17 -39.8783 18 -44.6129
E-fermi : -5.7065 XC(G=0): -2.6489 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2754 2.00000
2 -24.0175 2.00000
3 -23.6465 2.00000
4 -23.2771 2.00000
5 -14.0940 2.00000
6 -13.5646 2.00000
7 -12.7309 2.00000
8 -11.6285 2.00000
9 -10.5150 2.00000
10 -9.8414 2.00000
11 -9.3804 2.00000
12 -9.2966 2.00000
13 -8.9294 2.00000
14 -8.5051 2.00000
15 -8.4735 2.00000
16 -8.1627 2.00000
17 -7.8492 2.00000
18 -7.4787 2.00000
19 -7.1203 2.00000
20 -6.8816 2.00000
21 -6.8282 2.00000
22 -6.4369 2.00000
23 -6.2611 2.00063
24 -6.0910 2.02037
25 -5.8661 1.97917
26 -0.0440 0.00000
27 0.0727 0.00000
28 0.5768 0.00000
29 0.6402 0.00000
30 0.7192 0.00000
31 1.1840 0.00000
32 1.3494 0.00000
33 1.5256 0.00000
34 1.6078 0.00000
35 1.7964 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2760 2.00000
2 -24.0179 2.00000
3 -23.6470 2.00000
4 -23.2776 2.00000
5 -14.0943 2.00000
6 -13.5649 2.00000
7 -12.7313 2.00000
8 -11.6290 2.00000
9 -10.5145 2.00000
10 -9.8412 2.00000
11 -9.3829 2.00000
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14 -8.5053 2.00000
15 -8.4731 2.00000
16 -8.1630 2.00000
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19 -7.1221 2.00000
20 -6.8828 2.00000
21 -6.8299 2.00000
22 -6.4387 2.00000
23 -6.2626 2.00060
24 -6.0857 2.02205
25 -5.8711 1.99142
26 -0.0209 0.00000
27 0.2141 0.00000
28 0.5358 0.00000
29 0.6988 0.00000
30 0.7374 0.00000
31 0.9720 0.00000
32 1.3320 0.00000
33 1.4040 0.00000
34 1.6550 0.00000
35 1.7109 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2761 2.00000
2 -24.0180 2.00000
3 -23.6469 2.00000
4 -23.2776 2.00000
5 -14.0933 2.00000
6 -13.5648 2.00000
7 -12.7336 2.00000
8 -11.6290 2.00000
9 -10.5116 2.00000
10 -9.8409 2.00000
11 -9.3806 2.00000
12 -9.3008 2.00000
13 -8.9289 2.00000
14 -8.5064 2.00000
15 -8.4764 2.00000
16 -8.1642 2.00000
17 -7.8521 2.00000
18 -7.4780 2.00000
19 -7.1218 2.00000
20 -6.8789 2.00000
21 -6.8251 2.00000
22 -6.4431 2.00000
23 -6.2594 2.00066
24 -6.0918 2.02013
25 -5.8607 1.96449
26 -0.0335 0.00000
27 0.1075 0.00000
28 0.4723 0.00000
29 0.6555 0.00000
30 0.9374 0.00000
31 1.0035 0.00000
32 1.1292 0.00000
33 1.5192 0.00000
34 1.5882 0.00000
35 1.6694 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2760 2.00000
2 -24.0180 2.00000
3 -23.6470 2.00000
4 -23.2775 2.00000
5 -14.0943 2.00000
6 -13.5647 2.00000
7 -12.7314 2.00000
8 -11.6292 2.00000
9 -10.5147 2.00000
10 -9.8421 2.00000
11 -9.3817 2.00000
12 -9.2970 2.00000
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22 -6.4380 2.00000
23 -6.2625 2.00061
24 -6.0920 2.02006
25 -5.8673 1.98218
26 -0.0242 0.00000
27 0.2197 0.00000
28 0.4796 0.00000
29 0.6830 0.00000
30 0.7305 0.00000
31 1.0636 0.00000
32 1.2852 0.00000
33 1.4263 0.00000
34 1.5845 0.00000
35 1.7048 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2759 2.00000
2 -24.0180 2.00000
3 -23.6470 2.00000
4 -23.2775 2.00000
5 -14.0933 2.00000
6 -13.5649 2.00000
7 -12.7336 2.00000
8 -11.6289 2.00000
9 -10.5109 2.00000
10 -9.8404 2.00000
11 -9.3826 2.00000
12 -9.3007 2.00000
13 -8.9284 2.00000
14 -8.5059 2.00000
15 -8.4758 2.00000
16 -8.1637 2.00000
17 -7.8528 2.00000
18 -7.4778 2.00000
19 -7.1225 2.00000
20 -6.8797 2.00000
21 -6.8258 2.00000
22 -6.4440 2.00000
23 -6.2602 2.00064
24 -6.0854 2.02213
25 -5.8651 1.97656
26 -0.0161 0.00000
27 0.1960 0.00000
28 0.5845 0.00000
29 0.6408 0.00000
30 0.8506 0.00000
31 1.0622 0.00000
32 1.1989 0.00000
33 1.2880 0.00000
34 1.5443 0.00000
35 1.6352 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2758 2.00000
2 -24.0179 2.00000
3 -23.6470 2.00000
4 -23.2777 2.00000
5 -14.0933 2.00000
6 -13.5647 2.00000
7 -12.7336 2.00000
8 -11.6293 2.00000
9 -10.5112 2.00000
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12 -9.3009 2.00000
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16 -8.1647 2.00000
17 -7.8523 2.00000
18 -7.4782 2.00000
19 -7.1230 2.00000
20 -6.8764 2.00000
21 -6.8253 2.00000
22 -6.4436 2.00000
23 -6.2600 2.00065
24 -6.0918 2.02014
25 -5.8607 1.96452
26 0.0212 0.00000
27 0.1591 0.00000
28 0.4698 0.00000
29 0.6987 0.00000
30 0.8343 0.00000
31 1.0209 0.00000
32 1.1506 0.00000
33 1.4377 0.00000
34 1.4866 0.00000
35 1.6815 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2760 2.00000
2 -24.0179 2.00000
3 -23.6469 2.00000
4 -23.2776 2.00000
5 -14.0943 2.00000
6 -13.5648 2.00000
7 -12.7314 2.00000
8 -11.6292 2.00000
9 -10.5140 2.00000
10 -9.8415 2.00000
11 -9.3836 2.00000
12 -9.2969 2.00000
13 -8.9287 2.00000
14 -8.5039 2.00000
15 -8.4732 2.00000
16 -8.1637 2.00000
17 -7.8508 2.00000
18 -7.4794 2.00000
19 -7.1239 2.00000
20 -6.8802 2.00000
21 -6.8298 2.00000
22 -6.4391 2.00000
23 -6.2633 2.00059
24 -6.0859 2.02198
25 -5.8714 1.99209
26 -0.0086 0.00000
27 0.3158 0.00000
28 0.5913 0.00000
29 0.6437 0.00000
30 0.8643 0.00000
31 0.9729 0.00000
32 1.1973 0.00000
33 1.2986 0.00000
34 1.4954 0.00000
35 1.6074 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2757 2.00000
2 -24.0175 2.00000
3 -23.6465 2.00000
4 -23.2772 2.00000
5 -14.0931 2.00000
6 -13.5645 2.00000
7 -12.7334 2.00000
8 -11.6288 2.00000
9 -10.5101 2.00000
10 -9.8405 2.00000
11 -9.3830 2.00000
12 -9.3004 2.00000
13 -8.9274 2.00000
14 -8.5042 2.00000
15 -8.4753 2.00000
16 -8.1641 2.00000
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18 -7.4773 2.00000
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20 -6.8767 2.00000
21 -6.8249 2.00000
22 -6.4442 2.00000
23 -6.2603 2.00064
24 -6.0853 2.02219
25 -5.8647 1.97550
26 0.0281 0.00000
27 0.2374 0.00000
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31 1.1381 0.00000
32 1.1670 0.00000
33 1.3267 0.00000
34 1.5113 0.00000
35 1.5758 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
13.660 -16.736 -0.047 -0.021 0.006 0.059 0.027 -0.007
-16.736 20.534 0.060 0.027 -0.007 -0.076 -0.034 0.009
-0.047 0.060 -10.229 0.012 -0.037 12.632 -0.016 0.050
-0.021 0.027 0.012 -10.228 0.060 -0.016 12.631 -0.080
0.006 -0.007 -0.037 0.060 -10.320 0.050 -0.080 12.754
0.059 -0.076 12.632 -0.016 0.050 -15.519 0.021 -0.067
0.027 -0.034 -0.016 12.631 -0.080 0.021 -15.516 0.108
-0.007 0.009 0.050 -0.080 12.754 -0.067 0.108 -15.682
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.164 0.074 -0.018 0.066 0.030 -0.007
0.571 0.140 0.153 0.070 -0.019 0.030 0.014 -0.003
0.164 0.153 2.271 -0.020 0.072 0.284 -0.016 0.051
0.074 0.070 -0.020 2.285 -0.119 -0.015 0.285 -0.083
-0.018 -0.019 0.072 -0.119 2.456 0.051 -0.083 0.409
0.066 0.030 0.284 -0.015 0.051 0.040 -0.005 0.014
0.030 0.014 -0.016 0.285 -0.083 -0.005 0.041 -0.023
-0.007 -0.003 0.051 -0.083 0.409 0.014 -0.023 0.076
------------------------ 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 -50.55672 1075.69632 -127.23090 -58.65328 -42.57184 -591.46149
Hartree 718.64816 1461.30484 688.32468 -60.30290 -24.69507 -433.67797
E(xc) -204.29855 -203.27158 -204.43503 0.08457 -0.02489 -0.29454
Local -1254.95355 -3077.83838 -1157.28950 128.74124 66.45385 1015.03486
n-local 15.56056 15.06817 15.63091 -0.62640 -0.88030 0.01770
augment 7.83692 6.01043 8.37644 -0.56439 0.15211 0.30688
Kinetic 757.91558 711.36323 765.72812 -6.27986 2.75791 9.33220
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3145518 -4.1339325 -3.3622141 2.3989780 1.1917776 -0.7423600
in kB -3.7083225 -6.6232929 -5.3868632 3.8435882 1.9094391 -1.1893923
external PRESSURE = -5.2394929 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
-----------------------------------------------------------------------------------------------
-.338E+02 0.187E+03 0.630E+02 0.361E+02 -.206E+03 -.717E+02 -.248E+01 0.193E+02 0.881E+01 -.195E-03 -.815E-03 0.277E-03
-.580E+02 -.430E+02 0.134E+03 0.517E+02 0.391E+02 -.147E+03 0.634E+01 0.377E+01 0.126E+02 0.476E-03 0.569E-03 0.113E-03
0.205E+02 0.504E+02 -.134E+03 -.793E+01 -.518E+02 0.142E+03 -.125E+02 0.152E+01 -.863E+01 -.322E-03 -.159E-03 0.106E-03
0.980E+02 -.135E+03 0.269E+02 -.121E+03 0.121E+03 -.503E+02 0.216E+02 0.117E+02 0.238E+02 -.509E-03 0.567E-03 -.134E-03
0.118E+03 0.134E+03 -.419E+01 -.120E+03 -.135E+03 0.368E+01 0.253E+01 0.191E+01 0.497E+00 -.330E-03 -.367E-03 0.211E-03
-.165E+03 0.579E+02 0.248E+02 0.169E+03 -.603E+02 -.236E+02 -.343E+01 0.222E+01 -.106E+01 0.908E-03 -.151E-02 0.608E-03
0.773E+02 -.390E+02 -.148E+03 -.800E+02 0.389E+02 0.152E+03 0.274E+01 0.214E-01 -.401E+01 -.149E-03 0.650E-03 -.288E-03
-.259E+02 -.140E+03 0.482E+02 0.257E+02 0.145E+03 -.479E+02 -.409E+00 -.471E+01 -.442E+00 -.175E-03 0.197E-02 0.903E-04
0.119E+02 0.421E+02 -.256E+02 -.121E+02 -.445E+02 0.273E+02 0.188E+00 0.258E+01 -.175E+01 -.369E-04 -.829E-04 0.622E-05
0.444E+02 0.131E+02 0.280E+02 -.468E+02 -.129E+02 -.300E+02 0.241E+01 -.171E+00 0.199E+01 -.375E-04 -.584E-04 0.539E-04
-.336E+02 0.271E+02 0.324E+02 0.350E+02 -.286E+02 -.346E+02 -.154E+01 0.177E+01 0.211E+01 0.899E-04 -.151E-03 -.140E-04
-.425E+02 0.337E+01 -.307E+02 0.442E+02 -.290E+01 0.330E+02 -.182E+01 -.227E+00 -.248E+01 0.116E-03 -.765E-04 0.901E-04
0.490E+02 0.125E+01 -.197E+02 -.523E+02 -.168E+01 0.201E+02 0.316E+01 0.466E+00 -.364E+00 -.243E-04 0.251E-04 0.884E-05
-.112E+02 -.113E+02 -.468E+02 0.126E+02 0.119E+02 0.493E+02 -.148E+01 -.397E+00 -.272E+01 -.122E-04 0.470E-04 0.335E-04
0.274E+02 -.257E+02 0.234E+02 -.300E+02 0.263E+02 -.238E+02 0.280E+01 -.996E+00 0.454E+00 0.197E-04 0.140E-03 0.321E-04
-.227E+02 -.261E+02 0.316E+02 0.247E+02 0.276E+02 -.340E+02 -.163E+01 -.136E+01 0.240E+01 -.575E-05 0.144E-03 -.140E-04
-.237E+02 -.287E+02 -.254E+02 0.248E+02 0.299E+02 0.286E+02 -.767E+00 -.943E+00 -.292E+01 -.321E-04 0.140E-03 0.234E-04
-.404E+02 -.953E+02 -.657E+01 0.468E+02 0.105E+03 0.683E+01 -.508E+01 -.818E+01 0.274E-01 -.325E-03 -.400E-03 -.430E-05
-----------------------------------------------------------------------------------------------
-.106E+02 -.283E+02 -.283E+02 0.213E-13 -.426E-13 -.533E-13 0.106E+02 0.283E+02 0.283E+02 -.546E-03 0.634E-03 0.120E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68931 2.38528 4.74437 -0.150220 0.012672 0.043455
5.47135 4.76053 3.73276 0.073180 -0.105703 -0.059577
3.33048 3.77170 6.60052 -0.025679 0.203380 0.031684
2.83421 6.40233 6.06132 -1.349461 -2.251581 0.337161
3.29766 2.45984 5.61547 -0.039085 -0.002474 -0.013380
5.98042 3.31078 4.31740 0.084309 -0.221159 0.133682
2.70345 5.18375 7.18818 0.090520 -0.014014 -0.403893
5.28456 6.40139 3.78628 -0.655823 -0.088726 -0.190307
3.20919 1.22341 6.45160 0.035911 0.103935 -0.050494
2.14156 2.54377 4.67186 0.052480 0.013107 0.054944
6.70682 2.49921 3.29598 -0.093172 0.289073 -0.105960
6.86277 3.45511 5.52273 -0.122685 0.242499 -0.126992
1.24913 4.96911 7.36504 -0.099827 0.044420 0.081278
3.41799 5.41044 8.48441 -0.042862 0.222184 -0.199220
3.87075 6.88584 3.55039 0.251293 -0.396343 0.007219
6.06485 7.02234 2.69927 0.396520 0.064699 -0.065733
5.64884 6.85626 5.14035 0.297288 0.227981 0.244134
3.33752 7.18409 6.08264 1.297313 1.656050 0.281999
-----------------------------------------------------------------------------------
total drift: -0.009063 0.003227 0.006093
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1840880439 eV
energy without entropy= -90.2017535823 energy(sigma->0) = -90.18997656
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.971 0.005 4.214
2 1.230 2.975 0.004 4.209
3 1.234 2.976 0.004 4.214
4 1.238 2.978 0.010 4.225
5 0.670 0.954 0.306 1.930
6 0.668 0.949 0.304 1.921
7 0.669 0.944 0.291 1.905
8 0.686 0.978 0.204 1.868
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.154
14 0.150 0.001 0.000 0.151
15 0.148 0.001 0.000 0.149
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.154
18 0.165 0.007 0.001 0.173
--------------------------------------------------
tot 9.16 15.74 1.13 26.03
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.171
User time (sec): 162.279
System time (sec): 0.892
Elapsed time (sec): 163.541
Maximum memory used (kb): 889384.
Average memory used (kb): N/A
Minor page faults: 179590
Major page faults: 0
Voluntary context switches: 4461