iterations/neb0_image03_iter35_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 22:05:55
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 0.233 0.480- 5 1.63 6 1.64
2 0.532 0.476 0.386- 6 1.64 8 1.66
3 0.333 0.376 0.659- 5 1.62 7 1.64
4 0.313 0.624 0.584- 18 0.97 7 1.64
5 0.332 0.241 0.568- 10 1.48 9 1.49 3 1.62 1 1.63
6 0.593 0.331 0.434- 11 1.48 12 1.48 1 1.64 2 1.64
7 0.275 0.521 0.706- 13 1.49 14 1.49 3 1.64 4 1.64
8 0.526 0.642 0.389- 15 1.49 16 1.50 17 1.50 2 1.66
9 0.327 0.121 0.656- 5 1.49
10 0.215 0.241 0.477- 5 1.48
11 0.662 0.255 0.329- 6 1.48
12 0.686 0.341 0.548- 6 1.48
13 0.127 0.513 0.719- 7 1.49
14 0.340 0.556 0.836- 7 1.49
15 0.389 0.700 0.380- 8 1.49
16 0.595 0.696 0.268- 8 1.50
17 0.578 0.685 0.522- 8 1.50
18 0.315 0.721 0.590- 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)
0.469445410 0.233428540 0.480037250
0.532463350 0.475658900 0.386260050
0.333205260 0.375557570 0.658502730
0.312661960 0.624495930 0.584486550
0.332033410 0.240797000 0.568103030
0.592852750 0.331040940 0.434479650
0.274583600 0.521202830 0.706299620
0.526360260 0.641643920 0.388818430
0.327205220 0.120901450 0.655830300
0.215381410 0.241129130 0.476598620
0.662320860 0.255137300 0.328567110
0.686462680 0.341002980 0.548375240
0.126656420 0.512564250 0.719188280
0.340386540 0.555877860 0.835714590
0.389313880 0.699782540 0.379951550
0.595091330 0.696031940 0.267658320
0.578405410 0.685213480 0.522372980
0.315256360 0.721051420 0.589813670
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)
0.46944541 0.23342854 0.48003725
0.53246335 0.47565890 0.38626005
0.33320526 0.37555757 0.65850273
0.31266196 0.62449593 0.58448655
0.33203341 0.24079700 0.56810303
0.59285275 0.33104094 0.43447965
0.27458360 0.52120283 0.70629962
0.52636026 0.64164392 0.38881843
0.32720522 0.12090145 0.65583030
0.21538141 0.24112913 0.47659862
0.66232086 0.25513730 0.32856711
0.68646268 0.34100298 0.54837524
0.12665642 0.51256425 0.71918828
0.34038654 0.55587786 0.83571459
0.38931388 0.69978254 0.37995155
0.59509133 0.69603194 0.26765832
0.57840541 0.68521348 0.52237298
0.31525636 0.72105142 0.58981367
position of ions in cartesian coordinates (Angst):
4.69445410 2.33428540 4.80037250
5.32463350 4.75658900 3.86260050
3.33205260 3.75557570 6.58502730
3.12661960 6.24495930 5.84486550
3.32033410 2.40797000 5.68103030
5.92852750 3.31040940 4.34479650
2.74583600 5.21202830 7.06299620
5.26360260 6.41643920 3.88818430
3.27205220 1.20901450 6.55830300
2.15381410 2.41129130 4.76598620
6.62320860 2.55137300 3.28567110
6.86462680 3.41002980 5.48375240
1.26656420 5.12564250 7.19188280
3.40386540 5.55877860 8.35714590
3.89313880 6.99782540 3.79951550
5.95091330 6.96031940 2.67658320
5.78405410 6.85213480 5.22372980
3.15256360 7.21051420 5.89813670
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3690955E+03 (-0.1432860E+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 = 997.78929461
-Hartree energ DENC = -2789.58148046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13700919
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00603544
eigenvalues EBANDS = -271.96806591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.09553998 eV
energy without entropy = 369.10157541 energy(sigma->0) = 369.09755179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3656989E+03 (-0.3530255E+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 = 997.78929461
-Hartree energ DENC = -2789.58148046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13700919
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145161
eigenvalues EBANDS = -637.67442209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.39667084 eV
energy without entropy = 3.39521924 energy(sigma->0) = 3.39618697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9886247E+02 (-0.9853738E+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 = 997.78929461
-Hartree energ DENC = -2789.58148046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13700919
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03023378
eigenvalues EBANDS = -736.56567887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46580377 eV
energy without entropy = -95.49603755 energy(sigma->0) = -95.47588169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4540059E+01 (-0.4530766E+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 = 997.78929461
-Hartree energ DENC = -2789.58148046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13700919
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04301668
eigenvalues EBANDS = -741.11852091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.00586290 eV
energy without entropy = -100.04887958 energy(sigma->0) = -100.02020180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8689004E-01 (-0.8684260E-01)
number of electron 49.9999926 magnetization
augmentation part 2.6804720 magnetization
Broyden mixing:
rms(total) = 0.22384E+01 rms(broyden)= 0.22373E+01
rms(prec ) = 0.27492E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.78929461
-Hartree energ DENC = -2789.58148046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13700919
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04267137
eigenvalues EBANDS = -741.20506564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09275294 eV
energy without entropy = -100.13542431 energy(sigma->0) = -100.10697673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8652414E+01 (-0.3038214E+01)
number of electron 49.9999939 magnetization
augmentation part 2.1240664 magnetization
Broyden mixing:
rms(total) = 0.11744E+01 rms(broyden)= 0.11740E+01
rms(prec ) = 0.13116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1821
1.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.78929461
-Hartree energ DENC = -2893.00715140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.83625678
PAW double counting = 3125.17157440 -3063.60475626
entropy T*S EENTRO = 0.03587760
eigenvalues EBANDS = -634.29658597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.44033904 eV
energy without entropy = -91.47621664 energy(sigma->0) = -91.45229824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8727777E+00 (-0.1809653E+00)
number of electron 49.9999940 magnetization
augmentation part 2.0351152 magnetization
Broyden mixing:
rms(total) = 0.48091E+00 rms(broyden)= 0.48084E+00
rms(prec ) = 0.59071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
1.1333 1.4045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.78929461
-Hartree energ DENC = -2920.48339122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.97561439
PAW double counting = 4793.67525397 -4732.24483103
entropy T*S EENTRO = 0.03404294
eigenvalues EBANDS = -607.94869615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56756130 eV
energy without entropy = -90.60160424 energy(sigma->0) = -90.57890895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4029129E+00 (-0.5597107E-01)
number of electron 49.9999939 magnetization
augmentation part 2.0558610 magnetization
Broyden mixing:
rms(total) = 0.16729E+00 rms(broyden)= 0.16728E+00
rms(prec ) = 0.23245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.1935 1.1026 1.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.78929461
-Hartree energ DENC = -2936.21276198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22748845
PAW double counting = 5519.16699785 -5457.74871972
entropy T*S EENTRO = 0.03541509
eigenvalues EBANDS = -593.05751385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16464836 eV
energy without entropy = -90.20006345 energy(sigma->0) = -90.17645339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9485672E-01 (-0.1426344E-01)
number of electron 49.9999939 magnetization
augmentation part 2.0603805 magnetization
Broyden mixing:
rms(total) = 0.44815E-01 rms(broyden)= 0.44790E-01
rms(prec ) = 0.92373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.3259 1.1293 1.1293 1.3039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.78929461
-Hartree energ DENC = -2952.39427184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23985341
PAW double counting = 5827.98225378 -5766.61635291
entropy T*S EENTRO = 0.03730454
eigenvalues EBANDS = -577.74302441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06979164 eV
energy without entropy = -90.10709618 energy(sigma->0) = -90.08222649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8465522E-02 (-0.4420331E-02)
number of electron 49.9999940 magnetization
augmentation part 2.0498739 magnetization
Broyden mixing:
rms(total) = 0.33210E-01 rms(broyden)= 0.33191E-01
rms(prec ) = 0.59868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4854
2.1522 2.1522 0.8983 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.78929461
-Hartree energ DENC = -2960.87952632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58570041
PAW double counting = 5860.97650432 -5799.62484123
entropy T*S EENTRO = 0.03646157
eigenvalues EBANDS = -569.58007067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06132612 eV
energy without entropy = -90.09778769 energy(sigma->0) = -90.07347998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2909691E-02 (-0.6561047E-03)
number of electron 49.9999940 magnetization
augmentation part 2.0518266 magnetization
Broyden mixing:
rms(total) = 0.13764E-01 rms(broyden)= 0.13763E-01
rms(prec ) = 0.36693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5310
2.5734 2.2286 1.0220 1.0220 1.1701 1.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.78929461
-Hartree energ DENC = -2962.52971350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56743770
PAW double counting = 5816.61181399 -5755.22894914
entropy T*S EENTRO = 0.03693363
eigenvalues EBANDS = -567.94620430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06423581 eV
energy without entropy = -90.10116944 energy(sigma->0) = -90.07654702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3213546E-02 (-0.7019054E-03)
number of electron 49.9999940 magnetization
augmentation part 2.0555561 magnetization
Broyden mixing:
rms(total) = 0.13396E-01 rms(broyden)= 0.13387E-01
rms(prec ) = 0.25354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
2.6820 2.6820 1.1601 1.1601 0.9623 1.0434 1.0434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.78929461
-Hartree energ DENC = -2965.51671430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64051584
PAW double counting = 5805.87114085 -5744.47083754
entropy T*S EENTRO = 0.03686191
eigenvalues EBANDS = -565.05286192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06744935 eV
energy without entropy = -90.10431126 energy(sigma->0) = -90.07973666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3285626E-02 (-0.1794936E-03)
number of electron 49.9999940 magnetization
augmentation part 2.0533612 magnetization
Broyden mixing:
rms(total) = 0.72224E-02 rms(broyden)= 0.72182E-02
rms(prec ) = 0.15490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6800
3.7666 2.5294 2.0461 0.9139 1.0627 1.0627 1.0293 1.0293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.78929461
-Hartree energ DENC = -2966.84734205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64965150
PAW double counting = 5795.31231513 -5733.91071664
entropy T*S EENTRO = 0.03635239
eigenvalues EBANDS = -563.73544109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07073498 eV
energy without entropy = -90.10708737 energy(sigma->0) = -90.08285244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3485938E-02 (-0.1129852E-03)
number of electron 49.9999940 magnetization
augmentation part 2.0530950 magnetization
Broyden mixing:
rms(total) = 0.58460E-02 rms(broyden)= 0.58444E-02
rms(prec ) = 0.96552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6692
4.1905 2.4981 2.2681 1.1515 1.1515 0.9742 0.9247 0.9322 0.9322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.78929461
-Hartree energ DENC = -2968.29275155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67842203
PAW double counting = 5801.79618824 -5740.39242383
entropy T*S EENTRO = 0.03632174
eigenvalues EBANDS = -562.32442335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07422092 eV
energy without entropy = -90.11054266 energy(sigma->0) = -90.08632817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.2794857E-02 (-0.3829854E-04)
number of electron 49.9999940 magnetization
augmentation part 2.0526517 magnetization
Broyden mixing:
rms(total) = 0.32085E-02 rms(broyden)= 0.32073E-02
rms(prec ) = 0.55759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8089
5.3011 2.6378 2.3040 1.6837 1.0165 1.0165 1.1206 1.1206 0.9439 0.9439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.78929461
-Hartree energ DENC = -2968.72863372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68396982
PAW double counting = 5802.75178052 -5741.35069351
entropy T*S EENTRO = 0.03636780
eigenvalues EBANDS = -561.89425248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07701578 eV
energy without entropy = -90.11338358 energy(sigma->0) = -90.08913838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1718070E-02 (-0.4619709E-04)
number of electron 49.9999940 magnetization
augmentation part 2.0539016 magnetization
Broyden mixing:
rms(total) = 0.31185E-02 rms(broyden)= 0.31158E-02
rms(prec ) = 0.43984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8290
5.9449 2.8383 2.4579 1.7921 0.9978 0.9978 1.1133 1.1133 0.9167 0.9733
0.9733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.78929461
-Hartree energ DENC = -2968.70706745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67031623
PAW double counting = 5799.61776487 -5738.21368571
entropy T*S EENTRO = 0.03640226
eigenvalues EBANDS = -561.90690985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07873384 eV
energy without entropy = -90.11513610 energy(sigma->0) = -90.09086793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.5813223E-03 (-0.6134563E-05)
number of electron 49.9999940 magnetization
augmentation part 2.0537086 magnetization
Broyden mixing:
rms(total) = 0.19231E-02 rms(broyden)= 0.19230E-02
rms(prec ) = 0.26344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9134
6.5168 3.0125 2.4227 2.1721 1.0511 1.0511 1.3675 1.2179 1.2179 1.1048
0.9132 0.9132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.78929461
-Hartree energ DENC = -2968.78128302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67165897
PAW double counting = 5801.48460652 -5740.08125151
entropy T*S EENTRO = 0.03634453
eigenvalues EBANDS = -561.83383646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07931517 eV
energy without entropy = -90.11565970 energy(sigma->0) = -90.09143001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.5588018E-03 (-0.1568593E-04)
number of electron 49.9999940 magnetization
augmentation part 2.0534172 magnetization
Broyden mixing:
rms(total) = 0.12577E-02 rms(broyden)= 0.12559E-02
rms(prec ) = 0.16491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9188
6.9315 3.5900 2.4077 2.4077 1.5603 1.0345 1.0345 1.0794 1.0794 0.9243
0.9243 0.9854 0.9854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.78929461
-Hartree energ DENC = -2968.76519902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66994072
PAW double counting = 5803.05236096 -5741.64896287
entropy T*S EENTRO = 0.03633211
eigenvalues EBANDS = -561.84879167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07987397 eV
energy without entropy = -90.11620608 energy(sigma->0) = -90.09198467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.9076515E-04 (-0.7793711E-06)
number of electron 49.9999940 magnetization
augmentation part 2.0534325 magnetization
Broyden mixing:
rms(total) = 0.10423E-02 rms(broyden)= 0.10422E-02
rms(prec ) = 0.13357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9245
7.2026 3.7873 2.4996 2.2967 1.6061 1.2636 1.2636 1.0472 1.0472 1.1072
1.1072 0.9269 0.8940 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.78929461
-Hartree energ DENC = -2968.74891164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66900728
PAW double counting = 5802.86676670 -5741.46331323
entropy T*S EENTRO = 0.03632542
eigenvalues EBANDS = -561.86428506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07996473 eV
energy without entropy = -90.11629015 energy(sigma->0) = -90.09207321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.6162190E-04 (-0.2921374E-05)
number of electron 49.9999940 magnetization
augmentation part 2.0535492 magnetization
Broyden mixing:
rms(total) = 0.53822E-03 rms(broyden)= 0.53728E-03
rms(prec ) = 0.71850E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8604
7.3010 3.9398 2.5010 2.3929 1.6301 1.1351 1.1351 1.0096 1.0096 0.9115
0.9115 0.9983 0.9983 1.0165 1.0165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.78929461
-Hartree energ DENC = -2968.73807053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66862047
PAW double counting = 5802.40170207 -5740.99812124
entropy T*S EENTRO = 0.03634651
eigenvalues EBANDS = -561.87494943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08002636 eV
energy without entropy = -90.11637286 energy(sigma->0) = -90.09214186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1727110E-04 (-0.3586688E-06)
number of electron 49.9999940 magnetization
augmentation part 2.0535070 magnetization
Broyden mixing:
rms(total) = 0.25945E-03 rms(broyden)= 0.25934E-03
rms(prec ) = 0.37027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9031
7.6175 4.2302 2.4705 2.4705 1.6848 1.6848 1.0123 1.0123 1.0430 1.0430
1.1885 1.1885 1.0061 1.0061 0.8959 0.8959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.78929461
-Hartree energ DENC = -2968.74410780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66902903
PAW double counting = 5802.54692328 -5741.14349739
entropy T*S EENTRO = 0.03634623
eigenvalues EBANDS = -561.86918278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08004363 eV
energy without entropy = -90.11638986 energy(sigma->0) = -90.09215904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.3392082E-04 (-0.4539381E-06)
number of electron 49.9999940 magnetization
augmentation part 2.0534858 magnetization
Broyden mixing:
rms(total) = 0.96505E-04 rms(broyden)= 0.96199E-04
rms(prec ) = 0.15518E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9178
7.8037 4.6553 2.7855 2.4478 2.0463 1.6793 1.0070 1.0070 1.0368 1.0368
1.1608 1.1608 1.0200 1.0200 0.9250 0.9050 0.9050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.78929461
-Hartree energ DENC = -2968.73996602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66890787
PAW double counting = 5802.23835118 -5740.83491815
entropy T*S EENTRO = 0.03634193
eigenvalues EBANDS = -561.87324016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08007755 eV
energy without entropy = -90.11641948 energy(sigma->0) = -90.09219152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1319828E-04 (-0.2118516E-06)
number of electron 49.9999940 magnetization
augmentation part 2.0534950 magnetization
Broyden mixing:
rms(total) = 0.17816E-03 rms(broyden)= 0.17810E-03
rms(prec ) = 0.23169E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8979
7.8174 4.8044 2.9021 2.5282 2.0868 0.9909 0.9909 1.3456 1.3456 1.0492
1.0492 1.1943 1.1943 1.2236 0.8991 0.8991 0.9213 0.9213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.78929461
-Hartree energ DENC = -2968.73916931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66895351
PAW double counting = 5802.24885080 -5740.84538819
entropy T*S EENTRO = 0.03634043
eigenvalues EBANDS = -561.87412378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08009075 eV
energy without entropy = -90.11643118 energy(sigma->0) = -90.09220422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2882440E-05 (-0.3915503E-07)
number of electron 49.9999940 magnetization
augmentation part 2.0534950 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.78929461
-Hartree energ DENC = -2968.74049947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66903757
PAW double counting = 5802.27044414 -5740.86700068
entropy T*S EENTRO = 0.03634251
eigenvalues EBANDS = -561.87286350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08009363 eV
energy without entropy = -90.11643614 energy(sigma->0) = -90.09220780
--------------------------------------------------------------------------------------------------------
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 -79.6279 2 -79.5787 3 -79.7588 4 -79.7305 5 -93.0857
6 -93.0266 7 -93.0662 8 -92.5003 9 -39.7397 10 -39.6988
11 -39.6473 12 -39.6645 13 -39.5583 14 -39.6479 15 -39.0804
16 -39.3916 17 -39.4738 18 -44.1521
E-fermi : -5.7268 XC(G=0): -2.6295 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3549 2.00000
2 -24.0309 2.00000
3 -23.6443 2.00000
4 -23.3024 2.00000
5 -14.1493 2.00000
6 -13.4554 2.00000
7 -12.6164 2.00000
8 -11.5444 2.00000
9 -10.4260 2.00000
10 -10.0309 2.00000
11 -9.4773 2.00000
12 -9.3788 2.00000
13 -8.8483 2.00000
14 -8.6858 2.00000
15 -8.4515 2.00000
16 -8.1428 2.00000
17 -7.8593 2.00000
18 -7.3458 2.00000
19 -7.1777 2.00000
20 -7.0579 2.00000
21 -6.8023 2.00000
22 -6.2710 2.00082
23 -6.0606 2.03982
24 -5.9489 2.06622
25 -5.8580 1.88703
26 -0.0163 0.00000
27 0.1631 0.00000
28 0.4500 0.00000
29 0.6421 0.00000
30 0.8776 0.00000
31 1.2126 0.00000
32 1.3805 0.00000
33 1.4381 0.00000
34 1.6065 0.00000
35 1.8073 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3554 2.00000
2 -24.0314 2.00000
3 -23.6448 2.00000
4 -23.3029 2.00000
5 -14.1495 2.00000
6 -13.4557 2.00000
7 -12.6168 2.00000
8 -11.5449 2.00000
9 -10.4248 2.00000
10 -10.0318 2.00000
11 -9.4789 2.00000
12 -9.3798 2.00000
13 -8.8480 2.00000
14 -8.6855 2.00000
15 -8.4518 2.00000
16 -8.1433 2.00000
17 -7.8602 2.00000
18 -7.3467 2.00000
19 -7.1789 2.00000
20 -7.0603 2.00000
21 -6.8035 2.00000
22 -6.2721 2.00079
23 -6.0555 2.04215
24 -5.9497 2.06660
25 -5.8639 1.90929
26 0.0695 0.00000
27 0.2489 0.00000
28 0.4456 0.00000
29 0.6562 0.00000
30 0.7868 0.00000
31 1.0222 0.00000
32 1.3191 0.00000
33 1.3765 0.00000
34 1.6899 0.00000
35 1.8990 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3553 2.00000
2 -24.0314 2.00000
3 -23.6448 2.00000
4 -23.3030 2.00000
5 -14.1485 2.00000
6 -13.4559 2.00000
7 -12.6193 2.00000
8 -11.5447 2.00000
9 -10.4210 2.00000
10 -10.0313 2.00000
11 -9.4774 2.00000
12 -9.3862 2.00000
13 -8.8473 2.00000
14 -8.6878 2.00000
15 -8.4530 2.00000
16 -8.1444 2.00000
17 -7.8606 2.00000
18 -7.3450 2.00000
19 -7.1742 2.00000
20 -7.0563 2.00000
21 -6.8015 2.00000
22 -6.2746 2.00075
23 -6.0619 2.03926
24 -5.9487 2.06615
25 -5.8541 1.87162
26 -0.0344 0.00000
27 0.2212 0.00000
28 0.3919 0.00000
29 0.6518 0.00000
30 0.9533 0.00000
31 1.0661 0.00000
32 1.1323 0.00000
33 1.5417 0.00000
34 1.6395 0.00000
35 1.6489 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3555 2.00000
2 -24.0313 2.00000
3 -23.6449 2.00000
4 -23.3029 2.00000
5 -14.1496 2.00000
6 -13.4556 2.00000
7 -12.6168 2.00000
8 -11.5449 2.00000
9 -10.4257 2.00000
10 -10.0316 2.00000
11 -9.4783 2.00000
12 -9.3787 2.00000
13 -8.8487 2.00000
14 -8.6866 2.00000
15 -8.4514 2.00000
16 -8.1432 2.00000
17 -7.8613 2.00000
18 -7.3465 2.00000
19 -7.1788 2.00000
20 -7.0588 2.00000
21 -6.8016 2.00000
22 -6.2720 2.00080
23 -6.0618 2.03930
24 -5.9489 2.06622
25 -5.8598 1.89394
26 0.0510 0.00000
27 0.2399 0.00000
28 0.4468 0.00000
29 0.6262 0.00000
30 0.7757 0.00000
31 1.1806 0.00000
32 1.3308 0.00000
33 1.4315 0.00000
34 1.5102 0.00000
35 1.7941 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3554 2.00000
2 -24.0314 2.00000
3 -23.6447 2.00000
4 -23.3029 2.00000
5 -14.1485 2.00000
6 -13.4559 2.00000
7 -12.6192 2.00000
8 -11.5448 2.00000
9 -10.4195 2.00000
10 -10.0317 2.00000
11 -9.4785 2.00000
12 -9.3867 2.00000
13 -8.8464 2.00000
14 -8.6870 2.00000
15 -8.4527 2.00000
16 -8.1445 2.00000
17 -7.8610 2.00000
18 -7.3448 2.00000
19 -7.1746 2.00000
20 -7.0578 2.00000
21 -6.8022 2.00000
22 -6.2749 2.00074
23 -6.0559 2.04195
24 -5.9490 2.06630
25 -5.8594 1.89268
26 0.0156 0.00000
27 0.3049 0.00000
28 0.4864 0.00000
29 0.5669 0.00000
30 0.8353 0.00000
31 1.1364 0.00000
32 1.2297 0.00000
33 1.3009 0.00000
34 1.5012 0.00000
35 1.6829 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3554 2.00000
2 -24.0313 2.00000
3 -23.6448 2.00000
4 -23.3029 2.00000
5 -14.1485 2.00000
6 -13.4558 2.00000
7 -12.6194 2.00000
8 -11.5448 2.00000
9 -10.4205 2.00000
10 -10.0317 2.00000
11 -9.4780 2.00000
12 -9.3857 2.00000
13 -8.8470 2.00000
14 -8.6881 2.00000
15 -8.4522 2.00000
16 -8.1443 2.00000
17 -7.8618 2.00000
18 -7.3449 2.00000
19 -7.1744 2.00000
20 -7.0562 2.00000
21 -6.8001 2.00000
22 -6.2750 2.00074
23 -6.0623 2.03906
24 -5.9482 2.06594
25 -5.8552 1.87599
26 0.0232 0.00000
27 0.2465 0.00000
28 0.4109 0.00000
29 0.6884 0.00000
30 0.8687 0.00000
31 1.0347 0.00000
32 1.2369 0.00000
33 1.4353 0.00000
34 1.4851 0.00000
35 1.6790 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3553 2.00000
2 -24.0313 2.00000
3 -23.6447 2.00000
4 -23.3029 2.00000
5 -14.1496 2.00000
6 -13.4556 2.00000
7 -12.6168 2.00000
8 -11.5450 2.00000
9 -10.4243 2.00000
10 -10.0320 2.00000
11 -9.4794 2.00000
12 -9.3792 2.00000
13 -8.8478 2.00000
14 -8.6857 2.00000
15 -8.4512 2.00000
16 -8.1433 2.00000
17 -7.8616 2.00000
18 -7.3464 2.00000
19 -7.1790 2.00000
20 -7.0602 2.00000
21 -6.8023 2.00000
22 -6.2722 2.00079
23 -6.0557 2.04205
24 -5.9492 2.06636
25 -5.8650 1.91355
26 0.0972 0.00000
27 0.2884 0.00000
28 0.5317 0.00000
29 0.6442 0.00000
30 0.8800 0.00000
31 0.9931 0.00000
32 1.2063 0.00000
33 1.3299 0.00000
34 1.5700 0.00000
35 1.6837 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3549 2.00000
2 -24.0310 2.00000
3 -23.6443 2.00000
4 -23.3026 2.00000
5 -14.1483 2.00000
6 -13.4556 2.00000
7 -12.6190 2.00000
8 -11.5444 2.00000
9 -10.4188 2.00000
10 -10.0317 2.00000
11 -9.4788 2.00000
12 -9.3860 2.00000
13 -8.8458 2.00000
14 -8.6869 2.00000
15 -8.4517 2.00000
16 -8.1439 2.00000
17 -7.8618 2.00000
18 -7.3441 2.00000
19 -7.1741 2.00000
20 -7.0571 2.00000
21 -6.8004 2.00000
22 -6.2746 2.00074
23 -6.0558 2.04202
24 -5.9483 2.06597
25 -5.8599 1.89437
26 0.0595 0.00000
27 0.3118 0.00000
28 0.4808 0.00000
29 0.5910 0.00000
30 0.9546 0.00000
31 1.1546 0.00000
32 1.2154 0.00000
33 1.3254 0.00000
34 1.4656 0.00000
35 1.6603 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
13.667 -16.746 -0.049 -0.021 0.008 0.062 0.026 -0.010
-16.746 20.547 0.063 0.027 -0.010 -0.079 -0.034 0.013
-0.049 0.063 -10.241 0.014 -0.038 12.648 -0.019 0.051
-0.021 0.027 0.014 -10.241 0.061 -0.019 12.649 -0.081
0.008 -0.010 -0.038 0.061 -10.326 0.051 -0.081 12.762
0.062 -0.079 12.648 -0.019 0.051 -15.540 0.025 -0.069
0.026 -0.034 -0.019 12.649 -0.081 0.025 -15.541 0.109
-0.010 0.013 0.051 -0.081 12.762 -0.069 0.109 -15.694
total augmentation occupancy for first ion, spin component: 1
3.020 0.577 0.175 0.073 -0.027 0.071 0.030 -0.011
0.577 0.143 0.160 0.068 -0.027 0.032 0.014 -0.005
0.175 0.160 2.290 -0.023 0.075 0.291 -0.018 0.052
0.073 0.068 -0.023 2.289 -0.130 -0.018 0.289 -0.085
-0.027 -0.027 0.075 -0.130 2.457 0.052 -0.085 0.405
0.071 0.032 0.291 -0.018 0.052 0.042 -0.005 0.015
0.030 0.014 -0.018 0.289 -0.085 -0.005 0.042 -0.024
-0.011 -0.005 0.052 -0.085 0.405 0.015 -0.024 0.075
------------------------ 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 -70.46342 1204.56205 -136.31145 -78.56373 -59.23171 -655.64597
Hartree 719.41606 1564.30522 685.01670 -58.64104 -39.27360 -470.13410
E(xc) -204.69605 -203.46801 -204.68920 -0.00116 -0.04165 -0.41348
Local -1244.08270 -3303.10097 -1144.89044 136.72773 98.65612 1113.10198
n-local 16.35306 16.16175 16.35412 -1.11803 -0.57000 0.13392
augment 8.19711 5.57968 8.23584 0.12931 0.05419 0.44427
Kinetic 766.43974 705.05297 767.59299 3.08352 0.78325 11.16684
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.3031405 -3.3742464 -1.1583893 1.6165919 0.3766033 -1.3465389
in kB -2.0878621 -5.4061411 -1.8559451 2.5900668 0.6033853 -2.1573941
external PRESSURE = -3.1166494 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
-----------------------------------------------------------------------------------------------
-.417E+02 0.199E+03 0.631E+02 0.450E+02 -.219E+03 -.717E+02 -.348E+01 0.200E+02 0.858E+01 0.490E-04 -.459E-04 0.205E-03
-.529E+02 -.423E+02 0.140E+03 0.418E+02 0.392E+02 -.150E+03 0.113E+02 0.306E+01 0.971E+01 0.867E-04 -.141E-03 -.167E-03
0.348E+02 0.568E+02 -.150E+03 -.228E+02 -.578E+02 0.159E+03 -.121E+02 0.132E+01 -.863E+01 0.293E-03 -.186E-03 0.374E-03
0.691E+02 -.135E+03 0.267E+02 -.629E+02 0.115E+03 -.543E+02 -.626E+01 0.202E+02 0.277E+02 0.108E-03 0.219E-03 0.230E-03
0.119E+03 0.144E+03 -.131E+02 -.121E+03 -.145E+03 0.125E+02 0.225E+01 0.149E+01 0.362E+00 -.271E-03 0.433E-03 0.584E-03
-.171E+03 0.559E+02 0.365E+02 0.175E+03 -.582E+02 -.356E+02 -.375E+01 0.238E+01 -.998E+00 0.262E-03 0.274E-03 -.169E-03
0.972E+02 -.505E+02 -.157E+03 -.994E+02 0.522E+02 0.159E+03 0.210E+01 -.179E+01 -.233E+01 0.223E-03 -.609E-03 -.449E-04
-.460E+02 -.141E+03 0.572E+02 0.450E+02 0.147E+03 -.571E+02 0.591E+00 -.509E+01 -.571E-01 0.742E-04 -.506E-05 -.831E-04
0.109E+02 0.421E+02 -.282E+02 -.110E+02 -.446E+02 0.302E+02 0.103E+00 0.255E+01 -.187E+01 -.188E-04 -.556E-05 0.160E-04
0.457E+02 0.160E+02 0.269E+02 -.483E+02 -.160E+02 -.290E+02 0.250E+01 -.373E-02 0.198E+01 -.341E-04 -.481E-05 0.379E-04
-.338E+02 0.259E+02 0.351E+02 0.354E+02 -.275E+02 -.377E+02 -.153E+01 0.173E+01 0.227E+01 0.562E-04 -.487E-04 -.463E-04
-.454E+02 0.446E+01 -.290E+02 0.475E+02 -.400E+01 0.317E+02 -.204E+01 -.140E+00 -.246E+01 0.548E-04 -.569E-05 0.177E-04
0.500E+02 -.346E+01 -.179E+02 -.532E+02 0.326E+01 0.182E+02 0.315E+01 0.174E+00 -.247E+00 -.133E-04 -.485E-04 0.175E-04
-.898E+01 -.151E+02 -.482E+02 0.103E+02 0.158E+02 0.509E+02 -.139E+01 -.704E+00 -.273E+01 0.256E-04 -.234E-04 0.123E-04
0.249E+02 -.312E+02 0.253E+02 -.277E+02 0.321E+02 -.258E+02 0.287E+01 -.120E+01 0.138E+00 0.269E-04 0.663E-04 -.122E-04
-.211E+02 -.244E+02 0.347E+02 0.228E+02 0.254E+02 -.370E+02 -.131E+01 -.115E+01 0.253E+01 0.306E-04 0.591E-04 -.382E-04
-.293E+02 -.286E+02 -.252E+02 0.306E+02 0.296E+02 0.277E+02 -.967E+00 -.847E+00 -.275E+01 0.604E-05 0.513E-04 0.107E-04
0.758E+01 -.105E+03 -.820E+01 -.735E+01 0.113E+03 0.856E+01 -.297E+00 -.839E+01 -.199E+00 0.307E-04 0.973E-04 0.178E-04
-----------------------------------------------------------------------------------------------
0.826E+01 -.336E+02 -.310E+02 0.870E-13 0.568E-13 -.284E-13 -.826E+01 0.336E+02 0.310E+02 0.990E-03 0.764E-04 0.962E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69445 2.33429 4.80037 -0.124047 -0.231288 -0.005591
5.32463 4.75659 3.86260 0.196868 -0.085205 -0.133923
3.33205 3.75558 6.58503 -0.094078 0.329953 0.427464
3.12662 6.24496 5.84487 -0.057243 -0.017767 0.111348
3.32033 2.40797 5.68103 -0.078373 -0.273160 -0.156690
5.92853 3.31041 4.34480 -0.142056 0.066208 -0.080843
2.74584 5.21203 7.06300 -0.085557 -0.155372 0.136794
5.26360 6.41644 3.88818 -0.394020 0.173398 0.048181
3.27205 1.20901 6.55830 0.033397 -0.020173 0.078745
2.15381 2.41129 4.76599 -0.126501 0.020301 -0.102797
6.62321 2.55137 3.28567 0.034863 0.159742 -0.388164
6.86463 3.41003 5.48375 0.119152 0.316851 0.250354
1.26656 5.12564 7.19188 -0.046656 -0.026308 0.093941
3.40387 5.55878 8.35715 -0.037664 0.033988 -0.066155
3.89314 6.99783 3.79952 0.135040 -0.242166 -0.315529
5.95091 6.96032 2.67658 0.387448 -0.127973 0.205470
5.78405 6.85213 5.22373 0.342257 0.118290 -0.263409
3.15256 7.21051 5.89814 -0.062830 -0.039319 0.160805
-----------------------------------------------------------------------------------
total drift: 0.009077 -0.006114 0.000190
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0800936288 eV
energy without entropy= -90.1164361393 energy(sigma->0) = -90.09220780
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.976 0.006 4.221
2 1.231 2.972 0.004 4.207
3 1.233 2.989 0.004 4.226
4 1.242 2.964 0.010 4.217
5 0.673 0.973 0.321 1.967
6 0.671 0.966 0.312 1.950
7 0.672 0.964 0.305 1.941
8 0.684 0.967 0.199 1.850
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.153 0.001 0.000 0.154
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.78 1.16 26.11
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): 162.096
User time (sec): 161.232
System time (sec): 0.864
Elapsed time (sec): 162.438
Maximum memory used (kb): 893468.
Average memory used (kb): N/A
Minor page faults: 176410
Major page faults: 0
Voluntary context switches: 4342