./iterations/neb0_image04_iter128_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:27:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.466 0.239 0.489- 5 1.64 6 1.64
2 0.525 0.489 0.407- 6 1.63 8 1.66
3 0.316 0.355 0.680- 7 1.64 5 1.65
4 0.336 0.602 0.576- 18 0.97 7 1.65
5 0.328 0.228 0.575- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.586 0.341 0.441- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.276 0.512 0.701- 14 1.48 13 1.48 3 1.64 4 1.65
8 0.533 0.655 0.402- 16 1.49 17 1.49 15 1.50 2 1.66
9 0.331 0.103 0.655- 5 1.49
10 0.210 0.230 0.484- 5 1.49
11 0.645 0.279 0.319- 6 1.49
12 0.686 0.354 0.551- 6 1.50
13 0.129 0.528 0.701- 7 1.48
14 0.341 0.558 0.826- 7 1.48
15 0.408 0.736 0.397- 8 1.50
16 0.594 0.685 0.270- 8 1.49
17 0.617 0.703 0.516- 8 1.49
18 0.283 0.676 0.541- 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)
0.466384080 0.239284400 0.489147760
0.525456800 0.488584670 0.406889420
0.315896160 0.354566230 0.680460200
0.335827800 0.602233030 0.575865670
0.327603010 0.228088680 0.575329070
0.586038200 0.341095920 0.440917420
0.276338650 0.511924820 0.701045840
0.533137970 0.654749670 0.401855240
0.331252480 0.102624380 0.654969530
0.209594880 0.229938980 0.483808260
0.644781860 0.279248410 0.318841150
0.686292380 0.353999490 0.551077240
0.128980810 0.527722190 0.700893150
0.340573970 0.557509270 0.826291750
0.407833340 0.736221240 0.397204140
0.594373660 0.685497150 0.269608090
0.616590930 0.703150730 0.515889610
0.283129090 0.676078650 0.540964460
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)
0.46638408 0.23928440 0.48914776
0.52545680 0.48858467 0.40688942
0.31589616 0.35456623 0.68046020
0.33582780 0.60223303 0.57586567
0.32760301 0.22808868 0.57532907
0.58603820 0.34109592 0.44091742
0.27633865 0.51192482 0.70104584
0.53313797 0.65474967 0.40185524
0.33125248 0.10262438 0.65496953
0.20959488 0.22993898 0.48380826
0.64478186 0.27924841 0.31884115
0.68629238 0.35399949 0.55107724
0.12898081 0.52772219 0.70089315
0.34057397 0.55750927 0.82629175
0.40783334 0.73622124 0.39720414
0.59437366 0.68549715 0.26960809
0.61659093 0.70315073 0.51588961
0.28312909 0.67607865 0.54096446
position of ions in cartesian coordinates (Angst):
4.66384080 2.39284400 4.89147760
5.25456800 4.88584670 4.06889420
3.15896160 3.54566230 6.80460200
3.35827800 6.02233030 5.75865670
3.27603010 2.28088680 5.75329070
5.86038200 3.41095920 4.40917420
2.76338650 5.11924820 7.01045840
5.33137970 6.54749670 4.01855240
3.31252480 1.02624380 6.54969530
2.09594880 2.29938980 4.83808260
6.44781860 2.79248410 3.18841150
6.86292380 3.53999490 5.51077240
1.28980810 5.27722190 7.00893150
3.40573970 5.57509270 8.26291750
4.07833340 7.36221240 3.97204140
5.94373660 6.85497150 2.69608090
6.16590930 7.03150730 5.15889610
2.83129090 6.76078650 5.40964460
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4063 (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) : 0.3696163E+03 (-0.1431310E+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 = 1028.80174058
-Hartree energ DENC = -2822.01961043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14647105
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00031930
eigenvalues EBANDS = -270.03676374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.61633615 eV
energy without entropy = 369.61665545 energy(sigma->0) = 369.61644259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3649878E+03 (-0.3518277E+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 = 1028.80174058
-Hartree energ DENC = -2822.01961043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14647105
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00219796
eigenvalues EBANDS = -635.02710034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.62851681 eV
energy without entropy = 4.62631885 energy(sigma->0) = 4.62778416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1000684E+03 (-0.9973616E+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 = 1028.80174058
-Hartree energ DENC = -2822.01961043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14647105
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02441244
eigenvalues EBANDS = -735.11771005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.43987842 eV
energy without entropy = -95.46429086 energy(sigma->0) = -95.44801590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4481428E+01 (-0.4470114E+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 = 1028.80174058
-Hartree energ DENC = -2822.01961043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14647105
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03561450
eigenvalues EBANDS = -739.61034034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.92130664 eV
energy without entropy = -99.95692114 energy(sigma->0) = -99.93317814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8735339E-01 (-0.8731309E-01)
number of electron 49.9999915 magnetization
augmentation part 2.6721361 magnetization
Broyden mixing:
rms(total) = 0.22216E+01 rms(broyden)= 0.22206E+01
rms(prec ) = 0.27306E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.80174058
-Hartree energ DENC = -2822.01961043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14647105
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03485133
eigenvalues EBANDS = -739.69693054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.00866003 eV
energy without entropy = -100.04351135 energy(sigma->0) = -100.02027714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8549085E+01 (-0.3013794E+01)
number of electron 49.9999927 magnetization
augmentation part 2.1172437 magnetization
Broyden mixing:
rms(total) = 0.11596E+01 rms(broyden)= 0.11592E+01
rms(prec ) = 0.12963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
1.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.80174058
-Hartree energ DENC = -2924.73136360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.80628906
PAW double counting = 3104.32010319 -3042.72781034
entropy T*S EENTRO = 0.02683790
eigenvalues EBANDS = -633.59052267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.45957469 eV
energy without entropy = -91.48641259 energy(sigma->0) = -91.46852065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8563503E+00 (-0.1764044E+00)
number of electron 49.9999929 magnetization
augmentation part 2.0302591 magnetization
Broyden mixing:
rms(total) = 0.47949E+00 rms(broyden)= 0.47943E+00
rms(prec ) = 0.58847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
1.1308 1.4166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.80174058
-Hartree energ DENC = -2951.90395737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.92279556
PAW double counting = 4727.90310819 -4666.43492690
entropy T*S EENTRO = 0.02726672
eigenvalues EBANDS = -607.55440234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60322435 eV
energy without entropy = -90.63049107 energy(sigma->0) = -90.61231326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3991114E+00 (-0.5580410E-01)
number of electron 49.9999928 magnetization
augmentation part 2.0513079 magnetization
Broyden mixing:
rms(total) = 0.16387E+00 rms(broyden)= 0.16386E+00
rms(prec ) = 0.22902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4659
2.1820 1.1079 1.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.80174058
-Hartree energ DENC = -2967.77741891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18269333
PAW double counting = 5450.56556914 -5389.10592821
entropy T*S EENTRO = 0.02708142
eigenvalues EBANDS = -592.53300149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20411295 eV
energy without entropy = -90.23119437 energy(sigma->0) = -90.21314009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9385191E-01 (-0.1309242E-01)
number of electron 49.9999928 magnetization
augmentation part 2.0549292 magnetization
Broyden mixing:
rms(total) = 0.43898E-01 rms(broyden)= 0.43876E-01
rms(prec ) = 0.91332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5171
2.3859 1.1113 1.1113 1.4599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.80174058
-Hartree energ DENC = -2983.93932377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17912493
PAW double counting = 5734.10611948 -5672.69775133
entropy T*S EENTRO = 0.02328966
eigenvalues EBANDS = -577.21861179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11026104 eV
energy without entropy = -90.13355069 energy(sigma->0) = -90.11802426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9017853E-02 (-0.5343062E-02)
number of electron 49.9999929 magnetization
augmentation part 2.0441275 magnetization
Broyden mixing:
rms(total) = 0.34604E-01 rms(broyden)= 0.34586E-01
rms(prec ) = 0.61023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
2.2952 2.2952 0.9510 1.1677 1.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.80174058
-Hartree energ DENC = -2993.00796810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55257752
PAW double counting = 5769.19715957 -5707.80259849
entropy T*S EENTRO = 0.01877185
eigenvalues EBANDS = -568.49607731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10124318 eV
energy without entropy = -90.12001504 energy(sigma->0) = -90.10750047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4258293E-02 (-0.1530162E-02)
number of electron 49.9999929 magnetization
augmentation part 2.0511562 magnetization
Broyden mixing:
rms(total) = 0.15967E-01 rms(broyden)= 0.15956E-01
rms(prec ) = 0.36265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
2.6051 2.2873 1.0051 1.0755 1.1382 1.1382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.80174058
-Hartree energ DENC = -2994.17213666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46756720
PAW double counting = 5696.36876988 -5634.92759282
entropy T*S EENTRO = 0.01708450
eigenvalues EBANDS = -567.29608536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10550148 eV
energy without entropy = -90.12258598 energy(sigma->0) = -90.11119631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5581329E-03 (-0.4205978E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0501727 magnetization
Broyden mixing:
rms(total) = 0.13016E-01 rms(broyden)= 0.13012E-01
rms(prec ) = 0.26188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5929
2.8926 2.5643 0.9249 1.2029 1.2029 1.1815 1.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.80174058
-Hartree energ DENC = -2997.26076517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58397864
PAW double counting = 5712.94851565 -5651.50791920
entropy T*S EENTRO = 0.01524870
eigenvalues EBANDS = -564.32201001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10605961 eV
energy without entropy = -90.12130831 energy(sigma->0) = -90.11114251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) :-0.4231246E-02 (-0.8182190E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0462037 magnetization
Broyden mixing:
rms(total) = 0.12415E-01 rms(broyden)= 0.12407E-01
rms(prec ) = 0.19497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6543
3.4359 2.3300 2.3300 1.1517 1.1517 0.9497 0.9427 0.9427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.80174058
-Hartree energ DENC = -2999.28933546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61619346
PAW double counting = 5709.67839055 -5648.23503725
entropy T*S EENTRO = 0.01327162
eigenvalues EBANDS = -562.33066555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11029086 eV
energy without entropy = -90.12356248 energy(sigma->0) = -90.11471473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2252097E-02 (-0.2253598E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0468928 magnetization
Broyden mixing:
rms(total) = 0.86476E-02 rms(broyden)= 0.86457E-02
rms(prec ) = 0.12919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6613
4.1041 2.4551 2.4551 1.1705 1.1705 0.9662 0.8328 0.8987 0.8987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.80174058
-Hartree energ DENC = -3000.04302796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62886924
PAW double counting = 5710.46619388 -5649.01806213
entropy T*S EENTRO = 0.01298108
eigenvalues EBANDS = -561.59638884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11254295 eV
energy without entropy = -90.12552403 energy(sigma->0) = -90.11686998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.1875980E-02 (-0.9220376E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0476448 magnetization
Broyden mixing:
rms(total) = 0.34027E-02 rms(broyden)= 0.33991E-02
rms(prec ) = 0.64974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7449
4.8982 2.7504 2.2622 0.9309 1.1480 1.1480 1.1612 1.1612 0.9944 0.9944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.80174058
-Hartree energ DENC = -3000.26772701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62661767
PAW double counting = 5707.79401376 -5646.34594018
entropy T*S EENTRO = 0.01297623
eigenvalues EBANDS = -561.37125118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11441893 eV
energy without entropy = -90.12739516 energy(sigma->0) = -90.11874434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2081071E-02 (-0.4478871E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0487053 magnetization
Broyden mixing:
rms(total) = 0.32863E-02 rms(broyden)= 0.32841E-02
rms(prec ) = 0.50431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8463
5.9007 2.9178 2.3441 1.9603 0.9740 0.9740 1.1599 1.1599 1.0788 0.9197
0.9197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.80174058
-Hartree energ DENC = -3000.10859802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60528686
PAW double counting = 5705.05114701 -5643.60016861
entropy T*S EENTRO = 0.01299002
eigenvalues EBANDS = -561.51404904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11650000 eV
energy without entropy = -90.12949002 energy(sigma->0) = -90.12083001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1157201E-02 (-0.1092973E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0485201 magnetization
Broyden mixing:
rms(total) = 0.27150E-02 rms(broyden)= 0.27148E-02
rms(prec ) = 0.37083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9643
6.7873 3.1501 2.6115 2.2942 1.0030 1.0030 1.1692 1.1692 1.3167 1.1973
0.9350 0.9350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.80174058
-Hartree energ DENC = -3000.23252515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60795869
PAW double counting = 5707.21914722 -5645.76975719
entropy T*S EENTRO = 0.01294632
eigenvalues EBANDS = -561.39231887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11765721 eV
energy without entropy = -90.13060352 energy(sigma->0) = -90.12197264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.6467632E-03 (-0.2744190E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0477663 magnetization
Broyden mixing:
rms(total) = 0.14894E-02 rms(broyden)= 0.14868E-02
rms(prec ) = 0.19969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8589
6.8860 3.3546 2.5256 2.2721 1.0082 1.0082 1.1621 1.1621 1.1733 1.1733
0.9182 0.9182 0.6045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.80174058
-Hartree energ DENC = -3000.27759809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60896579
PAW double counting = 5708.79584968 -5647.34750375
entropy T*S EENTRO = 0.01285106
eigenvalues EBANDS = -561.34776043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11830397 eV
energy without entropy = -90.13115503 energy(sigma->0) = -90.12258765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2892037E-04 (-0.3397675E-05)
number of electron 49.9999929 magnetization
augmentation part 2.0479044 magnetization
Broyden mixing:
rms(total) = 0.14321E-02 rms(broyden)= 0.14319E-02
rms(prec ) = 0.18554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8314
7.1343 3.4980 2.6239 2.1563 1.2644 1.1522 1.1522 1.0414 0.9205 0.9205
0.9688 0.9688 0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.80174058
-Hartree energ DENC = -3000.25423702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60777380
PAW double counting = 5708.61893535 -5647.17022174
entropy T*S EENTRO = 0.01286610
eigenvalues EBANDS = -561.37034116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11833289 eV
energy without entropy = -90.13119899 energy(sigma->0) = -90.12262159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 511
total energy-change (2. order) :-0.5831555E-04 (-0.2040029E-05)
number of electron 49.9999929 magnetization
augmentation part 2.0479536 magnetization
Broyden mixing:
rms(total) = 0.76729E-03 rms(broyden)= 0.76685E-03
rms(prec ) = 0.10785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8997
7.4073 4.1882 2.5801 2.3758 1.8528 1.0019 1.0019 1.1404 1.1404 1.0795
0.9495 0.9495 0.9119 0.9581 0.9581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.80174058
-Hartree energ DENC = -3000.26486745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60862255
PAW double counting = 5709.32337047 -5647.87477710
entropy T*S EENTRO = 0.01288182
eigenvalues EBANDS = -561.36051327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11839120 eV
energy without entropy = -90.13127302 energy(sigma->0) = -90.12268514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1246459E-03 (-0.1517235E-05)
number of electron 49.9999929 magnetization
augmentation part 2.0480126 magnetization
Broyden mixing:
rms(total) = 0.44770E-03 rms(broyden)= 0.44760E-03
rms(prec ) = 0.60286E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9179
7.7110 4.5884 2.6513 2.3916 2.1473 0.9699 0.9699 0.9899 0.9899 1.1535
1.1535 1.1587 1.1587 0.9398 0.9398 0.7732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.80174058
-Hartree energ DENC = -3000.22295331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60666442
PAW double counting = 5708.65448029 -5647.20556652
entropy T*S EENTRO = 0.01288564
eigenvalues EBANDS = -561.40091815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11851585 eV
energy without entropy = -90.13140149 energy(sigma->0) = -90.12281106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.3244618E-04 (-0.9911921E-06)
number of electron 49.9999929 magnetization
augmentation part 2.0481249 magnetization
Broyden mixing:
rms(total) = 0.25079E-03 rms(broyden)= 0.25034E-03
rms(prec ) = 0.35119E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8701
7.7214 4.5758 2.5111 2.5111 2.0413 1.0211 1.0211 0.9880 0.9880 1.2471
1.2471 1.1299 1.1299 0.9662 0.9545 0.8688 0.8688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.80174058
-Hartree energ DENC = -3000.21235449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60638780
PAW double counting = 5708.45303915 -5647.00394636
entropy T*S EENTRO = 0.01289072
eigenvalues EBANDS = -561.41145690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11854830 eV
energy without entropy = -90.13143902 energy(sigma->0) = -90.12284520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1620836E-04 (-0.3194399E-06)
number of electron 49.9999929 magnetization
augmentation part 2.0481071 magnetization
Broyden mixing:
rms(total) = 0.17263E-03 rms(broyden)= 0.17255E-03
rms(prec ) = 0.23161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9196
7.9524 4.9734 2.9605 2.5495 2.0298 1.8596 1.0081 1.0081 0.9886 0.9886
1.1534 1.1534 1.2122 1.0213 1.0213 0.9474 0.9237 0.8013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.80174058
-Hartree energ DENC = -3000.21911159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60671578
PAW double counting = 5708.29763585 -5646.84872370
entropy T*S EENTRO = 0.01288400
eigenvalues EBANDS = -561.40485662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11856450 eV
energy without entropy = -90.13144851 energy(sigma->0) = -90.12285917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.7764499E-05 (-0.2236456E-06)
number of electron 49.9999929 magnetization
augmentation part 2.0481071 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1028.80174058
-Hartree energ DENC = -3000.22218996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60692729
PAW double counting = 5708.35117358 -5646.90233854
entropy T*S EENTRO = 0.01287996
eigenvalues EBANDS = -561.40191638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11857227 eV
energy without entropy = -90.13145223 energy(sigma->0) = -90.12286559
--------------------------------------------------------------------------------------------------------
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 -79.5927 2 -79.4121 3 -79.7276 4 -79.8902 5 -93.1240
6 -92.9621 7 -93.0950 8 -92.6070 9 -39.6826 10 -39.6303
11 -39.4868 12 -39.4687 13 -39.7642 14 -39.6883 15 -39.6009
16 -39.2127 17 -39.4989 18 -44.1904
E-fermi : -5.5928 XC(G=0): -2.6201 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4294 2.00000
2 -23.9819 2.00000
3 -23.6082 2.00000
4 -23.2112 2.00000
5 -14.0819 2.00000
6 -13.3212 2.00000
7 -12.6828 2.00000
8 -11.5445 2.00000
9 -10.4500 2.00000
10 -10.0499 2.00000
11 -9.3793 2.00000
12 -9.2667 2.00000
13 -8.9251 2.00000
14 -8.8612 2.00000
15 -8.2801 2.00000
16 -8.1122 2.00000
17 -7.9305 2.00000
18 -7.3418 2.00000
19 -7.2398 2.00000
20 -6.9499 2.00000
21 -6.7658 2.00000
22 -6.2985 2.00001
23 -6.1296 2.00098
24 -6.0894 2.00250
25 -5.7596 1.99640
26 -0.0686 0.00000
27 0.2478 0.00000
28 0.4577 0.00000
29 0.6593 0.00000
30 0.8576 0.00000
31 1.2278 0.00000
32 1.3294 0.00000
33 1.5248 0.00000
34 1.6131 0.00000
35 1.7359 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4299 2.00000
2 -23.9825 2.00000
3 -23.6086 2.00000
4 -23.2116 2.00000
5 -14.0822 2.00000
6 -13.3216 2.00000
7 -12.6831 2.00000
8 -11.5452 2.00000
9 -10.4487 2.00000
10 -10.0512 2.00000
11 -9.3814 2.00000
12 -9.2669 2.00000
13 -8.9251 2.00000
14 -8.8605 2.00000
15 -8.2805 2.00000
16 -8.1131 2.00000
17 -7.9313 2.00000
18 -7.3421 2.00000
19 -7.2403 2.00000
20 -6.9520 2.00000
21 -6.7667 2.00000
22 -6.3004 2.00001
23 -6.1326 2.00091
24 -6.0857 2.00271
25 -5.7625 2.00275
26 0.1002 0.00000
27 0.2676 0.00000
28 0.4662 0.00000
29 0.6507 0.00000
30 0.7609 0.00000
31 0.9846 0.00000
32 1.2911 0.00000
33 1.4133 0.00000
34 1.6014 0.00000
35 1.6991 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4298 2.00000
2 -23.9824 2.00000
3 -23.6086 2.00000
4 -23.2117 2.00000
5 -14.0815 2.00000
6 -13.3214 2.00000
7 -12.6852 2.00000
8 -11.5452 2.00000
9 -10.4444 2.00000
10 -10.0512 2.00000
11 -9.3797 2.00000
12 -9.2769 2.00000
13 -8.9214 2.00000
14 -8.8606 2.00000
15 -8.2806 2.00000
16 -8.1149 2.00000
17 -7.9327 2.00000
18 -7.3427 2.00000
19 -7.2370 2.00000
20 -6.9506 2.00000
21 -6.7630 2.00000
22 -6.2917 2.00001
23 -6.1381 2.00079
24 -6.0931 2.00230
25 -5.7567 1.98977
26 -0.0388 0.00000
27 0.3008 0.00000
28 0.4059 0.00000
29 0.7051 0.00000
30 0.9536 0.00000
31 1.0657 0.00000
32 1.2020 0.00000
33 1.5508 0.00000
34 1.5800 0.00000
35 1.6991 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4300 2.00000
2 -23.9823 2.00000
3 -23.6087 2.00000
4 -23.2117 2.00000
5 -14.0822 2.00000
6 -13.3214 2.00000
7 -12.6832 2.00000
8 -11.5453 2.00000
9 -10.4498 2.00000
10 -10.0506 2.00000
11 -9.3801 2.00000
12 -9.2669 2.00000
13 -8.9256 2.00000
14 -8.8619 2.00000
15 -8.2796 2.00000
16 -8.1138 2.00000
17 -7.9312 2.00000
18 -7.3420 2.00000
19 -7.2413 2.00000
20 -6.9507 2.00000
21 -6.7655 2.00000
22 -6.2992 2.00001
23 -6.1287 2.00100
24 -6.0919 2.00237
25 -5.7609 1.99936
26 0.0099 0.00000
27 0.2454 0.00000
28 0.4663 0.00000
29 0.6549 0.00000
30 0.7915 0.00000
31 1.2095 0.00000
32 1.2702 0.00000
33 1.4904 0.00000
34 1.5548 0.00000
35 1.7408 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4298 2.00000
2 -23.9825 2.00000
3 -23.6087 2.00000
4 -23.2116 2.00000
5 -14.0814 2.00000
6 -13.3214 2.00000
7 -12.6852 2.00000
8 -11.5453 2.00000
9 -10.4428 2.00000
10 -10.0520 2.00000
11 -9.3813 2.00000
12 -9.2765 2.00000
13 -8.9208 2.00000
14 -8.8596 2.00000
15 -8.2805 2.00000
16 -8.1152 2.00000
17 -7.9330 2.00000
18 -7.3423 2.00000
19 -7.2366 2.00000
20 -6.9522 2.00000
21 -6.7629 2.00000
22 -6.2932 2.00001
23 -6.1403 2.00075
24 -6.0884 2.00255
25 -5.7590 1.99499
26 0.1011 0.00000
27 0.3014 0.00000
28 0.5158 0.00000
29 0.6117 0.00000
30 0.8252 0.00000
31 1.0986 0.00000
32 1.1887 0.00000
33 1.3972 0.00000
34 1.4885 0.00000
35 1.6362 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4298 2.00000
2 -23.9824 2.00000
3 -23.6087 2.00000
4 -23.2116 2.00000
5 -14.0814 2.00000
6 -13.3214 2.00000
7 -12.6853 2.00000
8 -11.5452 2.00000
9 -10.4440 2.00000
10 -10.0512 2.00000
11 -9.3800 2.00000
12 -9.2765 2.00000
13 -8.9215 2.00000
14 -8.8610 2.00000
15 -8.2796 2.00000
16 -8.1159 2.00000
17 -7.9328 2.00000
18 -7.3422 2.00000
19 -7.2373 2.00000
20 -6.9509 2.00000
21 -6.7620 2.00000
22 -6.2919 2.00001
23 -6.1367 2.00082
24 -6.0946 2.00223
25 -5.7573 1.99117
26 -0.0079 0.00000
27 0.2690 0.00000
28 0.5065 0.00000
29 0.7216 0.00000
30 0.9175 0.00000
31 1.0801 0.00000
32 1.2742 0.00000
33 1.4379 0.00000
34 1.5273 0.00000
35 1.5634 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4299 2.00000
2 -23.9823 2.00000
3 -23.6087 2.00000
4 -23.2117 2.00000
5 -14.0822 2.00000
6 -13.3215 2.00000
7 -12.6832 2.00000
8 -11.5454 2.00000
9 -10.4482 2.00000
10 -10.0513 2.00000
11 -9.3814 2.00000
12 -9.2666 2.00000
13 -8.9253 2.00000
14 -8.8609 2.00000
15 -8.2795 2.00000
16 -8.1142 2.00000
17 -7.9314 2.00000
18 -7.3418 2.00000
19 -7.2409 2.00000
20 -6.9520 2.00000
21 -6.7655 2.00000
22 -6.3001 2.00001
23 -6.1307 2.00095
24 -6.0875 2.00261
25 -5.7630 2.00391
26 0.1185 0.00000
27 0.2902 0.00000
28 0.5186 0.00000
29 0.6623 0.00000
30 0.8145 0.00000
31 1.0067 0.00000
32 1.2621 0.00000
33 1.3993 0.00000
34 1.5551 0.00000
35 1.5897 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4294 2.00000
2 -23.9820 2.00000
3 -23.6083 2.00000
4 -23.2113 2.00000
5 -14.0813 2.00000
6 -13.3211 2.00000
7 -12.6850 2.00000
8 -11.5450 2.00000
9 -10.4421 2.00000
10 -10.0517 2.00000
11 -9.3812 2.00000
12 -9.2759 2.00000
13 -8.9208 2.00000
14 -8.8596 2.00000
15 -8.2791 2.00000
16 -8.1158 2.00000
17 -7.9327 2.00000
18 -7.3413 2.00000
19 -7.2364 2.00000
20 -6.9515 2.00000
21 -6.7615 2.00000
22 -6.2925 2.00001
23 -6.1383 2.00079
24 -6.0897 2.00248
25 -5.7589 1.99485
26 0.1112 0.00000
27 0.2839 0.00000
28 0.5601 0.00000
29 0.6395 0.00000
30 0.9295 0.00000
31 1.1562 0.00000
32 1.2451 0.00000
33 1.3772 0.00000
34 1.4280 0.00000
35 1.6531 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
13.664 -16.741 -0.042 -0.019 0.011 0.053 0.024 -0.014
-16.741 20.541 0.054 0.024 -0.014 -0.068 -0.030 0.017
-0.042 0.054 -10.238 0.020 -0.047 12.644 -0.026 0.063
-0.019 0.024 0.020 -10.232 0.061 -0.026 12.636 -0.082
0.011 -0.014 -0.047 0.061 -10.316 0.063 -0.082 12.749
0.053 -0.068 12.644 -0.026 0.063 -15.534 0.035 -0.084
0.024 -0.030 -0.026 12.636 -0.082 0.035 -15.523 0.110
-0.014 0.017 0.063 -0.082 12.749 -0.084 0.110 -15.675
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.149 0.065 -0.037 0.060 0.026 -0.015
0.576 0.141 0.137 0.061 -0.035 0.027 0.012 -0.007
0.149 0.137 2.289 -0.041 0.091 0.294 -0.027 0.064
0.065 0.061 -0.041 2.295 -0.121 -0.027 0.288 -0.083
-0.037 -0.035 0.091 -0.121 2.446 0.064 -0.084 0.401
0.060 0.027 0.294 -0.027 0.064 0.042 -0.008 0.018
0.026 0.012 -0.027 0.288 -0.084 -0.008 0.042 -0.023
-0.015 -0.007 0.064 -0.083 0.401 0.018 -0.023 0.074
------------------------ 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 -11.10396 1194.30102 -154.39746 -36.35908 -132.87880 -675.48401
Hartree 750.64019 1582.65587 666.92329 -16.41440 -71.34272 -491.20428
E(xc) -204.39665 -203.53555 -204.53746 -0.07284 -0.24518 -0.44596
Local -1324.59611 -3322.47184 -1107.28276 44.47019 193.60090 1156.85709
n-local 15.20031 16.70390 16.01208 -1.18630 -0.08161 1.39577
augment 7.75470 6.07222 8.11916 0.69528 0.59082 0.13837
Kinetic 757.14407 714.60127 765.97253 9.34002 9.97012 7.23712
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8244015 -4.1400495 -1.6575480 0.4728691 -0.3864593 -1.5058872
in kB -2.9230147 -6.6330934 -2.6556858 0.7576201 -0.6191764 -2.4126984
external PRESSURE = -4.0705980 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
-----------------------------------------------------------------------------------------------
-.508E+02 0.189E+03 0.646E+02 0.552E+02 -.206E+03 -.723E+02 -.450E+01 0.173E+02 0.777E+01 -.183E-03 -.458E-03 -.447E-04
-.529E+02 -.415E+02 0.130E+03 0.398E+02 0.396E+02 -.136E+03 0.129E+02 0.226E+01 0.570E+01 0.112E-04 0.237E-03 0.123E-03
0.616E+02 0.769E+02 -.175E+03 -.557E+02 -.841E+02 0.191E+03 -.583E+01 0.714E+01 -.164E+02 -.570E-03 0.191E-03 0.735E-04
0.352E+02 -.137E+03 -.188E+01 -.354E+01 0.125E+03 -.771E+01 -.318E+02 0.125E+02 0.970E+01 -.613E-03 0.544E-03 0.452E-03
0.110E+03 0.148E+03 -.398E+01 -.112E+03 -.150E+03 0.349E+01 0.217E+01 0.238E+01 0.532E+00 0.716E-03 -.232E-03 -.583E-03
-.170E+03 0.631E+02 0.444E+02 0.173E+03 -.636E+02 -.446E+02 -.349E+01 0.484E+00 0.209E+00 -.783E-03 -.718E-03 0.409E-03
0.100E+03 -.675E+02 -.145E+03 -.103E+03 0.696E+02 0.147E+03 0.210E+01 -.223E+01 -.192E+01 -.437E-03 0.161E-03 0.608E-03
-.527E+02 -.145E+03 0.561E+02 0.556E+02 0.150E+03 -.581E+02 -.269E+01 -.528E+01 0.183E+01 -.198E-03 0.299E-03 0.139E-04
0.808E+01 0.435E+02 -.253E+02 -.797E+01 -.462E+02 0.270E+02 -.853E-01 0.269E+01 -.172E+01 -.185E-04 -.497E-04 -.247E-04
0.448E+02 0.163E+02 0.273E+02 -.472E+02 -.163E+02 -.292E+02 0.248E+01 -.358E-01 0.192E+01 0.503E-04 -.287E-05 0.189E-04
-.307E+02 0.229E+02 0.400E+02 0.320E+02 -.242E+02 -.426E+02 -.123E+01 0.133E+01 0.260E+01 -.889E-04 0.111E-04 0.811E-04
-.463E+02 0.443E+01 -.274E+02 0.484E+02 -.419E+01 0.296E+02 -.208E+01 -.271E+00 -.230E+01 -.400E-04 0.136E-05 0.128E-04
0.509E+02 -.106E+02 -.140E+02 -.542E+02 0.109E+02 0.141E+02 0.316E+01 -.318E+00 0.143E-01 -.110E-04 0.464E-04 0.466E-04
-.861E+01 -.194E+02 -.488E+02 0.100E+02 0.204E+02 0.516E+02 -.143E+01 -.101E+01 -.273E+01 -.661E-04 0.599E-04 0.458E-04
0.200E+02 -.373E+02 0.210E+02 -.224E+02 0.388E+02 -.212E+02 0.244E+01 -.173E+01 0.153E+00 -.518E-04 0.517E-04 0.173E-05
-.207E+02 -.209E+02 0.389E+02 0.222E+02 0.216E+02 -.417E+02 -.122E+01 -.632E+00 0.276E+01 -.720E-04 0.526E-05 -.101E-04
-.334E+02 -.280E+02 -.220E+02 0.351E+02 0.290E+02 0.243E+02 -.171E+01 -.997E+00 -.237E+01 -.603E-04 0.152E-04 0.367E-04
0.616E+02 -.839E+02 0.320E+02 -.659E+02 0.901E+02 -.350E+02 0.429E+01 -.634E+01 0.314E+01 -.296E-03 0.410E-03 -.121E-03
-----------------------------------------------------------------------------------------------
0.265E+02 -.272E+02 -.886E+01 0.426E-13 0.000E+00 0.284E-13 -.265E+02 0.272E+02 0.888E+01 -.271E-02 0.571E-03 0.114E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66384 2.39284 4.89148 -0.090078 -0.071611 0.000608
5.25457 4.88585 4.06889 -0.135715 0.424104 -0.189897
3.15896 3.54566 6.80460 0.036900 -0.052037 -0.023206
3.35828 6.02233 5.75866 -0.113363 0.121696 0.112413
3.27603 2.28089 5.75329 -0.044486 0.106583 0.043746
5.86038 3.41096 4.40917 0.068022 0.029599 0.001472
2.76339 5.11925 7.01046 -0.094155 -0.053524 0.114187
5.33138 6.54750 4.01855 0.239743 -0.270763 -0.141757
3.31252 1.02624 6.54970 0.024070 0.017748 -0.000032
2.09595 2.29939 4.83808 0.079568 -0.002530 -0.016429
6.44782 2.79248 3.18841 0.018761 0.067032 0.023805
6.86292 3.53999 5.51077 -0.018519 -0.023052 -0.054410
1.28981 5.27722 7.00893 -0.197201 0.011283 0.118033
3.40574 5.57509 8.26292 -0.010257 -0.043296 0.156984
4.07833 7.36221 3.97204 -0.024721 -0.195493 -0.118325
5.94374 6.85497 2.69608 0.269159 0.046943 -0.015713
6.16591 7.03151 5.15890 -0.010939 0.027985 -0.080289
2.83129 6.76079 5.40964 0.003211 -0.140667 0.068810
-----------------------------------------------------------------------------------
total drift: -0.012602 -0.004859 0.016026
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1185722691 eV
energy without entropy= -90.1314522264 energy(sigma->0) = -90.12286559
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.976 0.005 4.217
2 1.231 2.978 0.004 4.213
3 1.235 2.976 0.005 4.216
4 1.245 2.956 0.010 4.212
5 0.671 0.955 0.306 1.932
6 0.669 0.957 0.313 1.939
7 0.676 0.970 0.305 1.951
8 0.681 0.957 0.202 1.840
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.153
16 0.152 0.001 0.000 0.153
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.472
User time (sec): 160.640
System time (sec): 0.832
Elapsed time (sec): 161.682
Maximum memory used (kb): 888792.
Average memory used (kb): N/A
Minor page faults: 186458
Major page faults: 0
Voluntary context switches: 5196