./iterations/neb0_image04_iter51_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 22:51:07
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 0.227 0.482- 6 1.64 5 1.65
2 0.522 0.477 0.400- 6 1.65 8 1.67
3 0.332 0.371 0.665- 7 1.63 5 1.65
4 0.336 0.612 0.578- 18 0.97 7 1.64
5 0.331 0.235 0.572- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.588 0.331 0.439- 11 1.49 12 1.50 1 1.64 2 1.65
7 0.277 0.520 0.701- 14 1.48 13 1.49 3 1.63 4 1.64
8 0.521 0.643 0.405- 15 1.49 17 1.50 16 1.50 2 1.67
9 0.332 0.119 0.665- 5 1.48
10 0.213 0.233 0.481- 5 1.49
11 0.655 0.268 0.322- 6 1.49
12 0.687 0.345 0.550- 6 1.50
13 0.129 0.527 0.703- 7 1.49
14 0.339 0.564 0.828- 7 1.48
15 0.396 0.724 0.399- 8 1.49
16 0.577 0.686 0.273- 8 1.50
17 0.598 0.691 0.525- 8 1.50
18 0.310 0.699 0.545- 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)
0.468594000 0.226945720 0.481636620
0.521627060 0.477022660 0.399585670
0.331736890 0.370851600 0.665001180
0.335959570 0.611612630 0.577793640
0.331027510 0.234834860 0.571837300
0.588162020 0.331377680 0.438753090
0.277478360 0.520002970 0.700757000
0.520895820 0.643470140 0.405415340
0.331531810 0.119202850 0.664954800
0.212977070 0.233078240 0.480624800
0.654502190 0.267896180 0.321580160
0.687285470 0.345177700 0.550200390
0.128741850 0.526803550 0.703142940
0.339192690 0.563974400 0.828028910
0.395812340 0.723956860 0.398880770
0.576701980 0.686062420 0.272950630
0.597653830 0.691303380 0.524595460
0.310205680 0.698944130 0.545319320
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)
0.46859400 0.22694572 0.48163662
0.52162706 0.47702266 0.39958567
0.33173689 0.37085160 0.66500118
0.33595957 0.61161263 0.57779364
0.33102751 0.23483486 0.57183730
0.58816202 0.33137768 0.43875309
0.27747836 0.52000297 0.70075700
0.52089582 0.64347014 0.40541534
0.33153181 0.11920285 0.66495480
0.21297707 0.23307824 0.48062480
0.65450219 0.26789618 0.32158016
0.68728547 0.34517770 0.55020039
0.12874185 0.52680355 0.70314294
0.33919269 0.56397440 0.82802891
0.39581234 0.72395686 0.39888077
0.57670198 0.68606242 0.27295063
0.59765383 0.69130338 0.52459546
0.31020568 0.69894413 0.54531932
position of ions in cartesian coordinates (Angst):
4.68594000 2.26945720 4.81636620
5.21627060 4.77022660 3.99585670
3.31736890 3.70851600 6.65001180
3.35959570 6.11612630 5.77793640
3.31027510 2.34834860 5.71837300
5.88162020 3.31377680 4.38753090
2.77478360 5.20002970 7.00757000
5.20895820 6.43470140 4.05415340
3.31531810 1.19202850 6.64954800
2.12977070 2.33078240 4.80624800
6.54502190 2.67896180 3.21580160
6.87285470 3.45177700 5.50200390
1.28741850 5.26803550 7.03142940
3.39192690 5.63974400 8.28028910
3.95812340 7.23956860 3.98880770
5.76701980 6.86062420 2.72950630
5.97653830 6.91303380 5.24595460
3.10205680 6.98944130 5.45319320
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4062 (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) : 0.3710723E+03 (-0.1431521E+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 = 1060.38134497
-Hartree energ DENC = -2852.90928253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29118858
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00971278
eigenvalues EBANDS = -269.40608907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.07226716 eV
energy without entropy = 371.08197994 energy(sigma->0) = 371.07550475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3664590E+03 (-0.3538076E+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 = 1060.38134497
-Hartree energ DENC = -2852.90928253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29118858
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00200100
eigenvalues EBANDS = -635.87675684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.61331318 eV
energy without entropy = 4.61131218 energy(sigma->0) = 4.61264618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9973715E+02 (-0.9939981E+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 = 1060.38134497
-Hartree energ DENC = -2852.90928253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29118858
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02781870
eigenvalues EBANDS = -735.63972832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.12384060 eV
energy without entropy = -95.15165931 energy(sigma->0) = -95.13311350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4503352E+01 (-0.4491660E+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 = 1060.38134497
-Hartree energ DENC = -2852.90928253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29118858
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03305427
eigenvalues EBANDS = -740.14831585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.62719256 eV
energy without entropy = -99.66024683 energy(sigma->0) = -99.63821065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8851108E-01 (-0.8846811E-01)
number of electron 50.0000043 magnetization
augmentation part 2.6776622 magnetization
Broyden mixing:
rms(total) = 0.22194E+01 rms(broyden)= 0.22183E+01
rms(prec ) = 0.27272E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.38134497
-Hartree energ DENC = -2852.90928253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29118858
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03281385
eigenvalues EBANDS = -740.23658651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.71570364 eV
energy without entropy = -99.74851749 energy(sigma->0) = -99.72664159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8503286E+01 (-0.3014787E+01)
number of electron 50.0000036 magnetization
augmentation part 2.1215720 magnetization
Broyden mixing:
rms(total) = 0.11588E+01 rms(broyden)= 0.11585E+01
rms(prec ) = 0.12944E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1773
1.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.38134497
-Hartree energ DENC = -2955.42232523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92594232
PAW double counting = 3098.19197008 -3036.60091981
entropy T*S EENTRO = 0.02339681
eigenvalues EBANDS = -634.34697828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21241795 eV
energy without entropy = -91.23581476 energy(sigma->0) = -91.22021688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8413217E+00 (-0.1768429E+00)
number of electron 50.0000035 magnetization
augmentation part 2.0320699 magnetization
Broyden mixing:
rms(total) = 0.48084E+00 rms(broyden)= 0.48077E+00
rms(prec ) = 0.59000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
1.1309 1.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.38134497
-Hartree energ DENC = -2982.21180725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.01312079
PAW double counting = 4716.04226998 -4654.57817378
entropy T*S EENTRO = 0.02462992
eigenvalues EBANDS = -608.67763210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37109628 eV
energy without entropy = -90.39572620 energy(sigma->0) = -90.37930625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3990247E+00 (-0.5682368E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0546300 magnetization
Broyden mixing:
rms(total) = 0.16646E+00 rms(broyden)= 0.16645E+00
rms(prec ) = 0.23142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4646
2.1813 1.1062 1.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.38134497
-Hartree energ DENC = -2997.57302616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24317903
PAW double counting = 5423.39288761 -5361.93177782
entropy T*S EENTRO = 0.02489412
eigenvalues EBANDS = -594.14472448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97207154 eV
energy without entropy = -89.99696566 energy(sigma->0) = -89.98036958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9495318E-01 (-0.1355879E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0577846 magnetization
Broyden mixing:
rms(total) = 0.44287E-01 rms(broyden)= 0.44265E-01
rms(prec ) = 0.92028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
2.3660 1.1080 1.1080 1.4399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.38134497
-Hartree energ DENC = -3013.92866262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25275569
PAW double counting = 5708.52730682 -5647.11956799
entropy T*S EENTRO = 0.02128069
eigenvalues EBANDS = -578.64672712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87711836 eV
energy without entropy = -89.89839905 energy(sigma->0) = -89.88421192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9981962E-02 (-0.5042986E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0466692 magnetization
Broyden mixing:
rms(total) = 0.33818E-01 rms(broyden)= 0.33803E-01
rms(prec ) = 0.59851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5950
2.3580 2.3580 0.9465 1.1563 1.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.38134497
-Hartree energ DENC = -3023.15713036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62837901
PAW double counting = 5741.66876477 -5680.27506099
entropy T*S EENTRO = 0.01817447
eigenvalues EBANDS = -569.76675945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86713640 eV
energy without entropy = -89.88531086 energy(sigma->0) = -89.87319455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3790136E-02 (-0.1300235E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0533034 magnetization
Broyden mixing:
rms(total) = 0.14289E-01 rms(broyden)= 0.14282E-01
rms(prec ) = 0.33359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5662
2.6385 2.2094 0.9512 1.2858 1.1562 1.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.38134497
-Hartree energ DENC = -3024.65805336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55566158
PAW double counting = 5669.93628149 -5608.49537645
entropy T*S EENTRO = 0.01803251
eigenvalues EBANDS = -568.24396847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87092653 eV
energy without entropy = -89.88895904 energy(sigma->0) = -89.87693737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1608245E-02 (-0.3405953E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0530386 magnetization
Broyden mixing:
rms(total) = 0.12154E-01 rms(broyden)= 0.12152E-01
rms(prec ) = 0.23511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6275
2.9337 2.6128 0.9291 1.2690 1.2690 1.1896 1.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.38134497
-Hartree energ DENC = -3027.56502662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65933959
PAW double counting = 5683.77844035 -5622.33556494
entropy T*S EENTRO = 0.01756437
eigenvalues EBANDS = -565.44378370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87253478 eV
energy without entropy = -89.89009915 energy(sigma->0) = -89.87838957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) :-0.4765936E-02 (-0.3316160E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0498419 magnetization
Broyden mixing:
rms(total) = 0.75831E-02 rms(broyden)= 0.75789E-02
rms(prec ) = 0.13544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7648
4.0792 2.4754 2.3180 0.9462 1.1043 1.1043 1.0456 1.0456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.38134497
-Hartree energ DENC = -3029.40437369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67920653
PAW double counting = 5678.63229972 -5617.18659722
entropy T*S EENTRO = 0.01667796
eigenvalues EBANDS = -563.63101019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87730071 eV
energy without entropy = -89.89397868 energy(sigma->0) = -89.88286003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2762010E-02 (-0.1013454E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0498988 magnetization
Broyden mixing:
rms(total) = 0.61521E-02 rms(broyden)= 0.61510E-02
rms(prec ) = 0.93405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7138
4.5498 2.5406 2.2856 1.1477 1.1477 1.0440 0.9045 0.9019 0.9019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.38134497
-Hartree energ DENC = -3030.33602251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69949247
PAW double counting = 5684.38404523 -5622.93562222
entropy T*S EENTRO = 0.01669227
eigenvalues EBANDS = -562.72514413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88006272 eV
energy without entropy = -89.89675499 energy(sigma->0) = -89.88562681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2004000E-02 (-0.5383239E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0505838 magnetization
Broyden mixing:
rms(total) = 0.24991E-02 rms(broyden)= 0.24969E-02
rms(prec ) = 0.48972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8151
5.4348 2.7140 2.1112 1.5608 1.1577 1.1577 0.9061 0.9875 1.0608 1.0608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.38134497
-Hartree energ DENC = -3030.43597861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69415058
PAW double counting = 5680.58227204 -5619.13426335
entropy T*S EENTRO = 0.01688199
eigenvalues EBANDS = -562.62162555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88206672 eV
energy without entropy = -89.89894872 energy(sigma->0) = -89.88769406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1843998E-02 (-0.3209893E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0514498 magnetization
Broyden mixing:
rms(total) = 0.30330E-02 rms(broyden)= 0.30317E-02
rms(prec ) = 0.42950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8879
6.1427 2.9586 2.4793 1.9054 1.1353 1.1353 1.1075 0.9551 0.9551 0.9965
0.9965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.38134497
-Hartree energ DENC = -3030.37483590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68111098
PAW double counting = 5678.40923681 -5616.96006008
entropy T*S EENTRO = 0.01694479
eigenvalues EBANDS = -562.67280348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88391072 eV
energy without entropy = -89.90085551 energy(sigma->0) = -89.88955899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.7684153E-03 (-0.5538666E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0513229 magnetization
Broyden mixing:
rms(total) = 0.22974E-02 rms(broyden)= 0.22973E-02
rms(prec ) = 0.30058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9736
6.8531 3.3270 2.4602 2.3291 1.0859 1.0859 1.3337 1.1278 1.1278 0.9300
1.0048 1.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.38134497
-Hartree energ DENC = -3030.46521368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68320933
PAW double counting = 5680.29119755 -5618.84308153
entropy T*S EENTRO = 0.01691951
eigenvalues EBANDS = -562.58420649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88467914 eV
energy without entropy = -89.90159865 energy(sigma->0) = -89.89031898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4569245E-03 (-0.1730691E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0508958 magnetization
Broyden mixing:
rms(total) = 0.12668E-02 rms(broyden)= 0.12649E-02
rms(prec ) = 0.16514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8878
6.9150 3.5802 2.5331 2.1918 1.0974 1.0974 1.2909 1.1219 1.1219 0.8915
0.8915 0.9043 0.9043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.38134497
-Hartree energ DENC = -3030.45213216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68171253
PAW double counting = 5681.83593440 -5620.38802065
entropy T*S EENTRO = 0.01682926
eigenvalues EBANDS = -562.59595561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88513606 eV
energy without entropy = -89.90196532 energy(sigma->0) = -89.89074581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2731834E-04 (-0.1322920E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0509236 magnetization
Broyden mixing:
rms(total) = 0.83379E-03 rms(broyden)= 0.83369E-03
rms(prec ) = 0.11045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9427
7.3174 3.7696 2.5978 2.1747 1.2828 1.2828 1.5956 1.0826 1.0826 1.0974
1.0974 1.0069 0.9050 0.9050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.38134497
-Hartree energ DENC = -3030.44407251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68124992
PAW double counting = 5681.71406946 -5620.26611615
entropy T*S EENTRO = 0.01685579
eigenvalues EBANDS = -562.60364605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88516338 eV
energy without entropy = -89.90201917 energy(sigma->0) = -89.89078198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.1244523E-03 (-0.5382595E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0509363 magnetization
Broyden mixing:
rms(total) = 0.99472E-03 rms(broyden)= 0.99376E-03
rms(prec ) = 0.12774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9149
7.5980 4.2217 2.6149 2.3670 1.8768 1.0862 1.0862 1.1375 1.1375 1.1616
0.9099 0.9329 0.9329 0.8300 0.8300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.38134497
-Hartree energ DENC = -3030.44377601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68166672
PAW double counting = 5682.13593402 -5620.68812149
entropy T*S EENTRO = 0.01688801
eigenvalues EBANDS = -562.60437526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88528783 eV
energy without entropy = -89.90217585 energy(sigma->0) = -89.89091717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2150010E-04 (-0.5895841E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0509189 magnetization
Broyden mixing:
rms(total) = 0.56841E-03 rms(broyden)= 0.56837E-03
rms(prec ) = 0.72284E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9011
7.6775 4.4880 2.6612 2.4782 1.9420 0.9266 0.9266 1.0706 1.0706 1.1436
1.1436 1.2371 0.9671 0.9671 0.8933 0.8244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.38134497
-Hartree energ DENC = -3030.43965259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68154414
PAW double counting = 5682.22912931 -5620.78133701
entropy T*S EENTRO = 0.01686910
eigenvalues EBANDS = -562.60835844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88530933 eV
energy without entropy = -89.90217843 energy(sigma->0) = -89.89093236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.1848102E-04 (-0.1235133E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0508782 magnetization
Broyden mixing:
rms(total) = 0.33745E-03 rms(broyden)= 0.33684E-03
rms(prec ) = 0.41460E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8852
7.7546 4.6449 2.7618 2.4767 2.0810 0.9921 0.9921 1.4357 1.0592 1.0592
1.1190 1.1190 0.9989 0.9989 0.9217 0.8167 0.8167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.38134497
-Hartree energ DENC = -3030.43972562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68161297
PAW double counting = 5682.08222345 -5620.63443758
entropy T*S EENTRO = 0.01685920
eigenvalues EBANDS = -562.60835639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88532781 eV
energy without entropy = -89.90218702 energy(sigma->0) = -89.89094755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1381006E-04 (-0.2898054E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0508936 magnetization
Broyden mixing:
rms(total) = 0.37369E-03 rms(broyden)= 0.37363E-03
rms(prec ) = 0.46769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8889
7.8337 4.8105 2.9609 2.5724 2.1384 1.6599 0.9177 0.9177 1.0724 1.0724
1.1727 1.1727 1.1333 1.1333 0.9279 0.9279 0.7879 0.7879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.38134497
-Hartree energ DENC = -3030.43868027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68159315
PAW double counting = 5681.82278481 -5620.37494800
entropy T*S EENTRO = 0.01685872
eigenvalues EBANDS = -562.60944620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88534162 eV
energy without entropy = -89.90220034 energy(sigma->0) = -89.89096120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4478210E-05 (-0.1056803E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0508936 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1060.38134497
-Hartree energ DENC = -3030.43426579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68137691
PAW double counting = 5681.63091320 -5620.18301915
entropy T*S EENTRO = 0.01686460
eigenvalues EBANDS = -562.61371204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88534610 eV
energy without entropy = -89.90221071 energy(sigma->0) = -89.89096764
--------------------------------------------------------------------------------------------------------
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 -79.5836 2 -79.4753 3 -79.7612 4 -79.9169 5 -93.1565
6 -93.0197 7 -93.1333 8 -92.6242 9 -39.6664 10 -39.7198
11 -39.4995 12 -39.5276 13 -39.7998 14 -39.7140 15 -39.5873
16 -39.0763 17 -39.5134 18 -44.2333
E-fermi : -5.6049 XC(G=0): -2.6167 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4876 2.00000
2 -23.9914 2.00000
3 -23.6135 2.00000
4 -23.2184 2.00000
5 -14.2458 2.00000
6 -13.3869 2.00000
7 -12.8337 2.00000
8 -11.5115 2.00000
9 -10.4913 2.00000
10 -10.1147 2.00000
11 -9.4297 2.00000
12 -9.3362 2.00000
13 -8.8594 2.00000
14 -8.8277 2.00000
15 -8.3106 2.00000
16 -8.1921 2.00000
17 -7.9168 2.00000
18 -7.2883 2.00000
19 -7.2060 2.00000
20 -6.9795 2.00000
21 -6.8553 2.00000
22 -6.2440 2.00006
23 -6.1968 2.00023
24 -5.9923 2.01950
25 -5.7659 1.98283
26 -0.0084 0.00000
27 0.2127 0.00000
28 0.3621 0.00000
29 0.6420 0.00000
30 0.8972 0.00000
31 1.1955 0.00000
32 1.3127 0.00000
33 1.4999 0.00000
34 1.5994 0.00000
35 1.7120 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4880 2.00000
2 -23.9921 2.00000
3 -23.6140 2.00000
4 -23.2189 2.00000
5 -14.2461 2.00000
6 -13.3873 2.00000
7 -12.8340 2.00000
8 -11.5122 2.00000
9 -10.4899 2.00000
10 -10.1157 2.00000
11 -9.4315 2.00000
12 -9.3366 2.00000
13 -8.8586 2.00000
14 -8.8280 2.00000
15 -8.3109 2.00000
16 -8.1929 2.00000
17 -7.9179 2.00000
18 -7.2889 2.00000
19 -7.2073 2.00000
20 -6.9817 2.00000
21 -6.8563 2.00000
22 -6.2443 2.00006
23 -6.1948 2.00025
24 -5.9942 2.01893
25 -5.7687 1.98957
26 0.1627 0.00000
27 0.2242 0.00000
28 0.4039 0.00000
29 0.6382 0.00000
30 0.7318 0.00000
31 0.9879 0.00000
32 1.2401 0.00000
33 1.4215 0.00000
34 1.6082 0.00000
35 1.7154 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4880 2.00000
2 -23.9919 2.00000
3 -23.6140 2.00000
4 -23.2190 2.00000
5 -14.2453 2.00000
6 -13.3874 2.00000
7 -12.8358 2.00000
8 -11.5118 2.00000
9 -10.4870 2.00000
10 -10.1154 2.00000
11 -9.4298 2.00000
12 -9.3451 2.00000
13 -8.8578 2.00000
14 -8.8277 2.00000
15 -8.3116 2.00000
16 -8.1947 2.00000
17 -7.9175 2.00000
18 -7.2905 2.00000
19 -7.2014 2.00000
20 -6.9784 2.00000
21 -6.8525 2.00000
22 -6.2414 2.00006
23 -6.1977 2.00023
24 -6.0010 2.01701
25 -5.7619 1.97243
26 -0.0199 0.00000
27 0.2805 0.00000
28 0.3153 0.00000
29 0.6577 0.00000
30 0.9831 0.00000
31 1.0176 0.00000
32 1.1895 0.00000
33 1.5442 0.00000
34 1.5841 0.00000
35 1.6630 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4881 2.00000
2 -23.9919 2.00000
3 -23.6140 2.00000
4 -23.2189 2.00000
5 -14.2461 2.00000
6 -13.3871 2.00000
7 -12.8341 2.00000
8 -11.5123 2.00000
9 -10.4910 2.00000
10 -10.1152 2.00000
11 -9.4304 2.00000
12 -9.3362 2.00000
13 -8.8597 2.00000
14 -8.8291 2.00000
15 -8.3106 2.00000
16 -8.1928 2.00000
17 -7.9183 2.00000
18 -7.2885 2.00000
19 -7.2072 2.00000
20 -6.9803 2.00000
21 -6.8551 2.00000
22 -6.2449 2.00006
23 -6.1990 2.00022
24 -5.9912 2.01981
25 -5.7671 1.98580
26 0.0939 0.00000
27 0.2101 0.00000
28 0.3899 0.00000
29 0.6037 0.00000
30 0.8102 0.00000
31 1.1951 0.00000
32 1.2727 0.00000
33 1.4397 0.00000
34 1.5366 0.00000
35 1.7202 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4880 2.00000
2 -23.9920 2.00000
3 -23.6139 2.00000
4 -23.2189 2.00000
5 -14.2453 2.00000
6 -13.3874 2.00000
7 -12.8358 2.00000
8 -11.5119 2.00000
9 -10.4854 2.00000
10 -10.1159 2.00000
11 -9.4312 2.00000
12 -9.3450 2.00000
13 -8.8564 2.00000
14 -8.8274 2.00000
15 -8.3113 2.00000
16 -8.1950 2.00000
17 -7.9180 2.00000
18 -7.2900 2.00000
19 -7.2016 2.00000
20 -6.9800 2.00000
21 -6.8528 2.00000
22 -6.2409 2.00007
23 -6.1952 2.00024
24 -6.0025 2.01661
25 -5.7642 1.97833
26 0.0879 0.00000
27 0.3175 0.00000
28 0.4071 0.00000
29 0.5739 0.00000
30 0.8042 0.00000
31 1.1431 0.00000
32 1.1810 0.00000
33 1.3406 0.00000
34 1.4546 0.00000
35 1.6406 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4879 2.00000
2 -23.9920 2.00000
3 -23.6141 2.00000
4 -23.2189 2.00000
5 -14.2453 2.00000
6 -13.3873 2.00000
7 -12.8358 2.00000
8 -11.5119 2.00000
9 -10.4865 2.00000
10 -10.1155 2.00000
11 -9.4301 2.00000
12 -9.3447 2.00000
13 -8.8577 2.00000
14 -8.8285 2.00000
15 -8.3111 2.00000
16 -8.1949 2.00000
17 -7.9180 2.00000
18 -7.2898 2.00000
19 -7.2018 2.00000
20 -6.9786 2.00000
21 -6.8515 2.00000
22 -6.2416 2.00006
23 -6.1992 2.00022
24 -5.9994 2.01744
25 -5.7625 1.97392
26 0.0189 0.00000
27 0.2366 0.00000
28 0.4398 0.00000
29 0.6784 0.00000
30 0.9052 0.00000
31 1.0295 0.00000
32 1.2891 0.00000
33 1.3998 0.00000
34 1.5007 0.00000
35 1.5554 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4881 2.00000
2 -23.9919 2.00000
3 -23.6139 2.00000
4 -23.2189 2.00000
5 -14.2461 2.00000
6 -13.3872 2.00000
7 -12.8341 2.00000
8 -11.5124 2.00000
9 -10.4895 2.00000
10 -10.1157 2.00000
11 -9.4319 2.00000
12 -9.3362 2.00000
13 -8.8582 2.00000
14 -8.8289 2.00000
15 -8.3105 2.00000
16 -8.1933 2.00000
17 -7.9186 2.00000
18 -7.2882 2.00000
19 -7.2074 2.00000
20 -6.9817 2.00000
21 -6.8553 2.00000
22 -6.2445 2.00006
23 -6.1962 2.00024
24 -5.9926 2.01938
25 -5.7693 1.99099
26 0.1768 0.00000
27 0.2545 0.00000
28 0.4853 0.00000
29 0.6230 0.00000
30 0.8188 0.00000
31 0.9692 0.00000
32 1.2045 0.00000
33 1.3541 0.00000
34 1.5699 0.00000
35 1.6881 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4876 2.00000
2 -23.9915 2.00000
3 -23.6136 2.00000
4 -23.2185 2.00000
5 -14.2451 2.00000
6 -13.3871 2.00000
7 -12.8355 2.00000
8 -11.5118 2.00000
9 -10.4847 2.00000
10 -10.1156 2.00000
11 -9.4312 2.00000
12 -9.3444 2.00000
13 -8.8559 2.00000
14 -8.8280 2.00000
15 -8.3104 2.00000
16 -8.1950 2.00000
17 -7.9181 2.00000
18 -7.2889 2.00000
19 -7.2013 2.00000
20 -6.9793 2.00000
21 -6.8514 2.00000
22 -6.2405 2.00007
23 -6.1961 2.00024
24 -6.0005 2.01714
25 -5.7640 1.97792
26 0.1055 0.00000
27 0.2916 0.00000
28 0.4679 0.00000
29 0.5986 0.00000
30 0.9124 0.00000
31 1.1474 0.00000
32 1.2550 0.00000
33 1.3425 0.00000
34 1.3994 0.00000
35 1.6562 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.660 -16.736 -0.052 -0.023 0.009 0.066 0.029 -0.011
-16.736 20.534 0.067 0.029 -0.011 -0.084 -0.037 0.014
-0.052 0.067 -10.240 0.012 -0.039 12.647 -0.016 0.052
-0.023 0.029 0.012 -10.232 0.060 -0.016 12.636 -0.080
0.009 -0.011 -0.039 0.060 -10.315 0.052 -0.080 12.747
0.066 -0.084 12.647 -0.016 0.052 -15.539 0.022 -0.070
0.029 -0.037 -0.016 12.636 -0.080 0.022 -15.525 0.107
-0.011 0.014 0.052 -0.080 12.747 -0.070 0.107 -15.674
total augmentation occupancy for first ion, spin component: 1
3.001 0.567 0.184 0.076 -0.029 0.074 0.031 -0.012
0.567 0.141 0.171 0.074 -0.029 0.034 0.015 -0.006
0.184 0.171 2.285 -0.028 0.076 0.294 -0.017 0.053
0.076 0.074 -0.028 2.288 -0.116 -0.017 0.287 -0.082
-0.029 -0.029 0.076 -0.116 2.431 0.053 -0.082 0.397
0.074 0.034 0.294 -0.017 0.053 0.043 -0.005 0.015
0.031 0.015 -0.017 0.287 -0.082 -0.005 0.042 -0.023
-0.012 -0.006 0.053 -0.082 0.397 0.015 -0.023 0.072
------------------------ 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 -63.15828 1255.78903 -132.25154 -76.89039 -87.71521 -683.73889
Hartree 711.62554 1630.83462 687.97318 -45.33884 -47.69150 -487.51748
E(xc) -204.50867 -203.47366 -204.53854 -0.05338 -0.22220 -0.51672
Local -1237.81647 -3426.48197 -1151.41356 115.83671 127.25764 1158.69247
n-local 15.38715 15.59506 16.09319 -1.70053 0.55910 1.03490
augment 7.97286 5.90262 8.15017 0.60622 0.38825 0.36725
Kinetic 761.09813 710.53731 766.85944 8.87523 6.21586 9.76929
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8666839 -3.7639198 -1.5945996 1.3350140 -1.2080555 -1.9091645
in kB -2.9907587 -6.0304670 -2.5548314 2.1389292 -1.9355192 -3.0588200
external PRESSURE = -3.8586857 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
-----------------------------------------------------------------------------------------------
-.449E+02 0.204E+03 0.672E+02 0.485E+02 -.226E+03 -.766E+02 -.375E+01 0.215E+02 0.953E+01 0.320E-03 -.142E-02 -.751E-03
-.526E+02 -.371E+02 0.144E+03 0.405E+02 0.338E+02 -.153E+03 0.121E+02 0.348E+01 0.918E+01 0.891E-04 -.385E-03 -.453E-03
0.440E+02 0.695E+02 -.164E+03 -.324E+02 -.737E+02 0.174E+03 -.118E+02 0.375E+01 -.107E+02 -.201E-03 -.337E-03 0.427E-03
0.503E+02 -.138E+03 -.606E+01 -.289E+02 0.120E+03 -.513E+01 -.214E+02 0.182E+02 0.113E+02 -.123E-02 0.982E-03 0.809E-03
0.119E+03 0.142E+03 -.142E+02 -.121E+03 -.144E+03 0.142E+02 0.221E+01 0.273E+01 0.995E-01 0.109E-02 -.214E-03 -.699E-03
-.174E+03 0.562E+02 0.404E+02 0.178E+03 -.578E+02 -.405E+02 -.356E+01 0.176E+01 -.959E-01 -.107E-02 -.791E-03 0.801E-04
0.113E+03 -.622E+02 -.156E+03 -.115E+03 0.639E+02 0.157E+03 0.136E+01 -.159E+01 -.175E+01 -.710E-03 -.828E-03 0.138E-02
-.545E+02 -.142E+03 0.578E+02 0.572E+02 0.148E+03 -.599E+02 -.227E+01 -.601E+01 0.167E+01 0.307E-03 -.239E-04 -.384E-03
0.961E+01 0.418E+02 -.301E+02 -.962E+01 -.444E+02 0.321E+02 -.368E-01 0.247E+01 -.202E+01 0.353E-04 -.442E-04 -.534E-04
0.457E+02 0.166E+02 0.261E+02 -.482E+02 -.166E+02 -.280E+02 0.248E+01 0.490E-01 0.194E+01 0.414E-04 -.414E-04 -.400E-04
-.330E+02 0.228E+02 0.383E+02 0.344E+02 -.240E+02 -.408E+02 -.141E+01 0.139E+01 0.248E+01 -.668E-04 -.804E-04 0.310E-04
-.462E+02 0.410E+01 -.275E+02 0.481E+02 -.374E+01 0.297E+02 -.207E+01 -.255E+00 -.230E+01 -.138E-04 -.575E-04 -.167E-04
0.507E+02 -.795E+01 -.147E+02 -.539E+02 0.805E+01 0.149E+02 0.315E+01 -.150E+00 -.362E-01 -.362E-04 -.153E-04 0.863E-04
-.726E+01 -.183E+02 -.492E+02 0.858E+01 0.192E+02 0.522E+02 -.138E+01 -.974E+00 -.275E+01 -.662E-04 0.183E-05 0.879E-04
0.204E+02 -.377E+02 0.254E+02 -.230E+02 0.394E+02 -.260E+02 0.242E+01 -.170E+01 0.297E+00 0.597E-04 0.170E-03 -.142E-03
-.193E+02 -.232E+02 0.389E+02 0.207E+02 0.240E+02 -.414E+02 -.102E+01 -.880E+00 0.270E+01 -.184E-05 0.463E-04 -.186E-04
-.346E+02 -.287E+02 -.230E+02 0.362E+02 0.296E+02 0.252E+02 -.154E+01 -.987E+00 -.248E+01 0.380E-04 0.608E-04 -.450E-04
0.381E+02 -.971E+02 0.256E+02 -.405E+02 0.105E+03 -.284E+02 0.206E+01 -.759E+01 0.304E+01 -.372E-03 0.121E-02 -.383E-03
-----------------------------------------------------------------------------------------------
0.243E+02 -.352E+02 -.201E+02 0.426E-13 -.142E-13 0.426E-13 -.243E+02 0.352E+02 0.201E+02 -.179E-02 -.176E-02 -.837E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68594 2.26946 4.81637 -0.212478 0.050532 0.184631
5.21627 4.77023 3.99586 0.005786 0.133799 0.059400
3.31737 3.70852 6.65001 -0.109165 -0.458833 0.054858
3.35960 6.11613 5.77794 0.044313 -0.045498 0.113131
3.31028 2.34835 5.71837 0.136830 0.044404 0.104294
5.88162 3.31378 4.38753 0.006466 0.230976 -0.166442
2.77478 5.20003 7.00757 -0.061274 0.120590 0.044626
5.20896 6.43470 4.05415 0.404896 -0.045184 -0.422805
3.31532 1.19203 6.64955 -0.046677 -0.073869 -0.024879
2.12977 2.33078 4.80625 0.020464 0.042634 0.054674
6.54502 2.67896 3.21580 -0.031647 0.154412 -0.063519
6.87285 3.45178 5.50200 -0.144816 0.107209 -0.024020
1.28742 5.26804 7.03143 -0.048503 -0.055178 0.074293
3.39193 5.63974 8.28029 -0.048523 -0.072638 0.167778
3.95812 7.23957 3.98881 -0.142373 -0.053869 -0.305862
5.76702 6.86062 2.72951 0.426315 -0.088437 0.137401
5.97654 6.91303 5.24595 0.087257 -0.019152 -0.212108
3.10206 6.98944 5.45319 -0.286870 0.028101 0.224548
-----------------------------------------------------------------------------------
total drift: -0.013977 0.005414 -0.012132
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.8853461022 eV
energy without entropy= -89.9022107057 energy(sigma->0) = -89.89096764
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.966 0.006 4.211
2 1.231 2.967 0.004 4.203
3 1.233 2.983 0.005 4.221
4 1.242 2.975 0.009 4.227
5 0.672 0.953 0.302 1.927
6 0.669 0.951 0.303 1.923
7 0.675 0.972 0.312 1.959
8 0.679 0.953 0.205 1.837
9 0.153 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 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.156 0.001 0.000 0.156
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.15 26.04
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 161.607
User time (sec): 160.739
System time (sec): 0.868
Elapsed time (sec): 161.764
Maximum memory used (kb): 895560.
Average memory used (kb): N/A
Minor page faults: 152007
Major page faults: 0
Voluntary context switches: 2566