iterations/neb0_image06_iter5_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 20:41:01
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 0.471 0.227 0.486- 6 1.60 5 1.66
2 0.563 0.461 0.384- 8 1.60 6 1.70
3 0.331 0.357 0.668- 5 1.57 7 1.71
4 0.334 0.618 0.568- 7 1.75
5 0.332 0.230 0.576- 9 1.47 10 1.48 3 1.57 1 1.66
6 0.603 0.306 0.441- 11 1.48 12 1.48 1 1.60 2 1.70
7 0.279 0.517 0.699- 14 1.46 13 1.47 3 1.71 4 1.75
8 0.514 0.608 0.425- 17 1.43 16 1.58 2 1.60
9 0.333 0.114 0.667- 5 1.47
10 0.216 0.229 0.484- 5 1.48
11 0.665 0.235 0.327- 6 1.48
12 0.697 0.323 0.555- 6 1.48
13 0.132 0.514 0.697- 7 1.47
14 0.344 0.556 0.824- 7 1.46
15 0.345 0.814 0.389-
16 0.540 0.691 0.292- 8 1.58
17 0.590 0.676 0.525- 8 1.43
18 0.320 0.798 0.524-
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)
0.470946640 0.227449160 0.485881770
0.562819530 0.460875880 0.384028710
0.331123410 0.356969070 0.667999160
0.334450810 0.617970880 0.567601260
0.332076980 0.229593450 0.576113110
0.603437120 0.305952050 0.441194780
0.279094030 0.516877470 0.699340960
0.513511030 0.607848820 0.424874790
0.333032100 0.113824700 0.667266830
0.216428310 0.228888990 0.483605010
0.665091580 0.234976580 0.327273640
0.696597000 0.323250270 0.554976940
0.132138340 0.513767690 0.697284640
0.344287380 0.555688930 0.824101110
0.344746700 0.814275550 0.388585280
0.539723010 0.690602240 0.292444660
0.590410240 0.675908630 0.524717380
0.320171930 0.797797620 0.523767980
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)
0.47094664 0.22744916 0.48588177
0.56281953 0.46087588 0.38402871
0.33112341 0.35696907 0.66799916
0.33445081 0.61797088 0.56760126
0.33207698 0.22959345 0.57611311
0.60343712 0.30595205 0.44119478
0.27909403 0.51687747 0.69934096
0.51351103 0.60784882 0.42487479
0.33303210 0.11382470 0.66726683
0.21642831 0.22888899 0.48360501
0.66509158 0.23497658 0.32727364
0.69659700 0.32325027 0.55497694
0.13213834 0.51376769 0.69728464
0.34428738 0.55568893 0.82410111
0.34474670 0.81427555 0.38858528
0.53972301 0.69060224 0.29244466
0.59041024 0.67590863 0.52471738
0.32017193 0.79779762 0.52376798
position of ions in cartesian coordinates (Angst):
4.70946640 2.27449160 4.85881770
5.62819530 4.60875880 3.84028710
3.31123410 3.56969070 6.67999160
3.34450810 6.17970880 5.67601260
3.32076980 2.29593450 5.76113110
6.03437120 3.05952050 4.41194780
2.79094030 5.16877470 6.99340960
5.13511030 6.07848820 4.24874790
3.33032100 1.13824700 6.67266830
2.16428310 2.28888990 4.83605010
6.65091580 2.34976580 3.27273640
6.96597000 3.23250270 5.54976940
1.32138340 5.13767690 6.97284640
3.44287380 5.55688930 8.24101110
3.44746700 8.14275550 3.88585280
5.39723010 6.90602240 2.92444660
5.90410240 6.75908630 5.24717380
3.20171930 7.97797620 5.23767980
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3625636E+03 (-0.1418508E+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 = 926.95600793
-Hartree energ DENC = -2738.05935555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.90089293
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01391702
eigenvalues EBANDS = -257.94488596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.56356032 eV
energy without entropy = 362.57747734 energy(sigma->0) = 362.56819932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3552882E+03 (-0.3414819E+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 = 926.95600793
-Hartree energ DENC = -2738.05935555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.90089293
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00207359
eigenvalues EBANDS = -613.24903184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.27540505 eV
energy without entropy = 7.27333146 energy(sigma->0) = 7.27471385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9830099E+02 (-0.9768953E+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 = 926.95600793
-Hartree energ DENC = -2738.05935555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.90089293
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01328273
eigenvalues EBANDS = -711.56122608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02558005 eV
energy without entropy = -91.03886278 energy(sigma->0) = -91.03000762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4726055E+01 (-0.4703151E+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 = 926.95600793
-Hartree energ DENC = -2738.05935555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.90089293
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01163026
eigenvalues EBANDS = -716.28562861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.75163506 eV
energy without entropy = -95.76326531 energy(sigma->0) = -95.75551181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1035258E+00 (-0.1034747E+00)
number of electron 49.9999934 magnetization
augmentation part 2.6493666 magnetization
Broyden mixing:
rms(total) = 0.21960E+01 rms(broyden)= 0.21951E+01
rms(prec ) = 0.27262E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.95600793
-Hartree energ DENC = -2738.05935555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.90089293
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01162955
eigenvalues EBANDS = -716.38915368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.85516083 eV
energy without entropy = -95.86679038 energy(sigma->0) = -95.85903734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8574314E+01 (-0.3286923E+01)
number of electron 49.9999944 magnetization
augmentation part 2.0000634 magnetization
Broyden mixing:
rms(total) = 0.11560E+01 rms(broyden)= 0.11555E+01
rms(prec ) = 0.12896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0708
1.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.95600793
-Hartree energ DENC = -2839.99934538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.49211294
PAW double counting = 3023.55301702 -2961.84628758
entropy T*S EENTRO = 0.02398407
eigenvalues EBANDS = -611.09548715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.28084696 eV
energy without entropy = -87.30483104 energy(sigma->0) = -87.28884166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7454293E+00 (-0.2155242E+00)
number of electron 49.9999942 magnetization
augmentation part 1.9677429 magnetization
Broyden mixing:
rms(total) = 0.49948E+00 rms(broyden)= 0.49942E+00
rms(prec ) = 0.61049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2378
1.0002 1.4755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.95600793
-Hartree energ DENC = -2855.50656568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86055848
PAW double counting = 4363.72596171 -4301.98771746
entropy T*S EENTRO = 0.01454876
eigenvalues EBANDS = -596.23336264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.53541771 eV
energy without entropy = -86.54996647 energy(sigma->0) = -86.54026729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3978614E+00 (-0.6582950E-01)
number of electron 49.9999943 magnetization
augmentation part 1.9741991 magnetization
Broyden mixing:
rms(total) = 0.17858E+00 rms(broyden)= 0.17854E+00
rms(prec ) = 0.24176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
2.1156 1.0595 1.0595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.95600793
-Hartree energ DENC = -2872.81735945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.19379776
PAW double counting = 5141.92447308 -5080.19763395
entropy T*S EENTRO = 0.02445846
eigenvalues EBANDS = -579.85645130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.13755628 eV
energy without entropy = -86.16201474 energy(sigma->0) = -86.14570910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8238022E-01 (-0.2045929E-01)
number of electron 49.9999945 magnetization
augmentation part 1.9684846 magnetization
Broyden mixing:
rms(total) = 0.77374E-01 rms(broyden)= 0.77226E-01
rms(prec ) = 0.12115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
2.1287 1.1686 0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.95600793
-Hartree energ DENC = -2887.71756289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09256876
PAW double counting = 5408.64778345 -5346.95754513
entropy T*S EENTRO = 0.02362049
eigenvalues EBANDS = -565.73519987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.05517607 eV
energy without entropy = -86.07879656 energy(sigma->0) = -86.06304956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9404236E-02 (-0.2832528E-02)
number of electron 49.9999943 magnetization
augmentation part 1.9779409 magnetization
Broyden mixing:
rms(total) = 0.45213E-01 rms(broyden)= 0.44920E-01
rms(prec ) = 0.84933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2926
2.3433 1.5119 1.0310 1.0310 0.5460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.95600793
-Hartree energ DENC = -2890.23909734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19042268
PAW double counting = 5409.08598426 -5347.39531461
entropy T*S EENTRO = 0.02639953
eigenvalues EBANDS = -563.30532547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.04577183 eV
energy without entropy = -86.07217136 energy(sigma->0) = -86.05457167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.6119003E-02 (-0.2498323E-02)
number of electron 49.9999943 magnetization
augmentation part 1.9699493 magnetization
Broyden mixing:
rms(total) = 0.31673E-01 rms(broyden)= 0.31665E-01
rms(prec ) = 0.58886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
2.1613 2.0859 1.0191 1.0191 0.7174 0.7174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.95600793
-Hartree energ DENC = -2895.99109303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.41843252
PAW double counting = 5430.52223057 -5368.84284652
entropy T*S EENTRO = 0.02539327
eigenvalues EBANDS = -557.76292875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.03965283 eV
energy without entropy = -86.06504609 energy(sigma->0) = -86.04811725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.1517353E-02 (-0.8685205E-03)
number of electron 49.9999944 magnetization
augmentation part 1.9678528 magnetization
Broyden mixing:
rms(total) = 0.14975E-01 rms(broyden)= 0.14854E-01
rms(prec ) = 0.37102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3616
2.5786 2.3850 1.1216 1.1216 0.9073 0.7085 0.7085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.95600793
-Hartree energ DENC = -2897.66540843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.42552461
PAW double counting = 5396.10639976 -5334.41084929
entropy T*S EENTRO = 0.02424607
eigenvalues EBANDS = -556.11224201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.04117018 eV
energy without entropy = -86.06541625 energy(sigma->0) = -86.04925220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.3391058E-02 (-0.4576354E-03)
number of electron 49.9999944 magnetization
augmentation part 1.9719436 magnetization
Broyden mixing:
rms(total) = 0.13612E-01 rms(broyden)= 0.13604E-01
rms(prec ) = 0.24259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3910
2.5909 2.5909 1.4896 1.0354 1.0354 0.9369 0.7244 0.7244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.95600793
-Hartree energ DENC = -2900.50747949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.48448922
PAW double counting = 5374.04944818 -5312.33710752
entropy T*S EENTRO = 0.02460625
eigenvalues EBANDS = -553.34967700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.04456124 eV
energy without entropy = -86.06916748 energy(sigma->0) = -86.05276332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.4027349E-02 (-0.2283583E-03)
number of electron 49.9999944 magnetization
augmentation part 1.9701665 magnetization
Broyden mixing:
rms(total) = 0.57337E-02 rms(broyden)= 0.57251E-02
rms(prec ) = 0.12231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
3.7270 2.5110 2.0261 1.0476 1.0476 1.0066 0.7801 0.7801 0.7479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.95600793
-Hartree energ DENC = -2902.50056540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.52581754
PAW double counting = 5378.80576233 -5317.09307177
entropy T*S EENTRO = 0.02473840
eigenvalues EBANDS = -551.40242881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.04858859 eV
energy without entropy = -86.07332698 energy(sigma->0) = -86.05683472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2303146E-02 (-0.4964515E-04)
number of electron 49.9999944 magnetization
augmentation part 1.9695085 magnetization
Broyden mixing:
rms(total) = 0.47725E-02 rms(broyden)= 0.47715E-02
rms(prec ) = 0.80395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6045
4.4990 2.5823 2.1775 1.1983 1.1983 1.0125 1.0125 0.8915 0.7365 0.7365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.95600793
-Hartree energ DENC = -2903.39381301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.53641656
PAW double counting = 5382.30985881 -5320.59511190
entropy T*S EENTRO = 0.02468110
eigenvalues EBANDS = -550.52408242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.05089173 eV
energy without entropy = -86.07557283 energy(sigma->0) = -86.05911876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.2145804E-02 (-0.3743089E-04)
number of electron 49.9999944 magnetization
augmentation part 1.9700253 magnetization
Broyden mixing:
rms(total) = 0.20648E-02 rms(broyden)= 0.20608E-02
rms(prec ) = 0.41729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7149
5.7441 2.5318 2.3466 1.5311 1.0328 1.0328 1.3017 0.7371 0.7371 1.0126
0.8565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.95600793
-Hartree energ DENC = -2903.64693861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.53178792
PAW double counting = 5379.77862742 -5318.06311572
entropy T*S EENTRO = 0.02462874
eigenvalues EBANDS = -550.26918640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.05303754 eV
energy without entropy = -86.07766627 energy(sigma->0) = -86.06124711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1360810E-02 (-0.1098068E-04)
number of electron 49.9999944 magnetization
augmentation part 1.9702535 magnetization
Broyden mixing:
rms(total) = 0.12992E-02 rms(broyden)= 0.12946E-02
rms(prec ) = 0.24755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7822
6.3732 2.9151 2.3869 1.9426 1.0784 1.0784 1.1310 1.1310 0.7363 0.7363
0.9206 0.9571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.95600793
-Hartree energ DENC = -2903.68889180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.52828434
PAW double counting = 5380.47695528 -5318.76234320
entropy T*S EENTRO = 0.02470274
eigenvalues EBANDS = -550.22426482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.05439835 eV
energy without entropy = -86.07910108 energy(sigma->0) = -86.06263259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.7668930E-03 (-0.5260494E-05)
number of electron 49.9999944 magnetization
augmentation part 1.9701438 magnetization
Broyden mixing:
rms(total) = 0.69282E-03 rms(broyden)= 0.69180E-03
rms(prec ) = 0.13145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8556
7.0216 3.2829 2.4496 2.1799 1.3564 1.0582 1.0582 1.2085 1.2085 0.7353
0.7353 0.9140 0.9140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.95600793
-Hartree energ DENC = -2903.73077601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.52659279
PAW double counting = 5381.36350280 -5319.64904308
entropy T*S EENTRO = 0.02466717
eigenvalues EBANDS = -550.18126803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.05516524 eV
energy without entropy = -86.07983241 energy(sigma->0) = -86.06338763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3999584E-03 (-0.4980364E-05)
number of electron 49.9999944 magnetization
augmentation part 1.9701237 magnetization
Broyden mixing:
rms(total) = 0.62456E-03 rms(broyden)= 0.62411E-03
rms(prec ) = 0.87892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8290
7.1860 3.4936 2.4035 2.4035 1.6088 1.1101 1.1101 1.0391 1.0391 0.7352
0.7352 1.0018 0.9041 0.8362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.95600793
-Hartree energ DENC = -2903.68055982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.52437574
PAW double counting = 5381.58369453 -5319.86895982
entropy T*S EENTRO = 0.02468087
eigenvalues EBANDS = -550.22995581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.05556520 eV
energy without entropy = -86.08024607 energy(sigma->0) = -86.06379215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7548054E-04 (-0.5039239E-06)
number of electron 49.9999944 magnetization
augmentation part 1.9701326 magnetization
Broyden mixing:
rms(total) = 0.30693E-03 rms(broyden)= 0.30683E-03
rms(prec ) = 0.45139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9055
7.4860 4.0019 2.5372 2.5372 1.9785 1.3031 1.3031 1.0495 1.0495 0.7354
0.7354 1.0288 1.0288 0.9043 0.9043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.95600793
-Hartree energ DENC = -2903.67668074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.52426067
PAW double counting = 5381.44916805 -5319.73444579
entropy T*S EENTRO = 0.02468151
eigenvalues EBANDS = -550.23378349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.05564068 eV
energy without entropy = -86.08032219 energy(sigma->0) = -86.06386785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.5637120E-04 (-0.1612494E-05)
number of electron 49.9999944 magnetization
augmentation part 1.9701048 magnetization
Broyden mixing:
rms(total) = 0.52349E-03 rms(broyden)= 0.52314E-03
rms(prec ) = 0.67358E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8715
7.5878 4.3856 2.6482 2.4583 1.9864 1.1812 1.1402 1.1402 0.7355 0.7355
0.8894 0.8894 1.0297 1.0297 1.0533 1.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.95600793
-Hartree energ DENC = -2903.68269728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.52476114
PAW double counting = 5381.34143029 -5319.62677271
entropy T*S EENTRO = 0.02468113
eigenvalues EBANDS = -550.22825873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.05569705 eV
energy without entropy = -86.08037818 energy(sigma->0) = -86.06392409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.4669971E-05 (-0.2295777E-06)
number of electron 49.9999944 magnetization
augmentation part 1.9701048 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.95600793
-Hartree energ DENC = -2903.68330748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.52473979
PAW double counting = 5381.29261502 -5319.57791368
entropy T*S EENTRO = 0.02467968
eigenvalues EBANDS = -550.22767417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.05570172 eV
energy without entropy = -86.08038140 energy(sigma->0) = -86.06392828
--------------------------------------------------------------------------------------------------------
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 -79.8027 2 -80.3901 3 -79.5211 4 -78.3736 5 -92.8572
6 -93.4298 7 -93.0122 8 -94.1626 9 -39.4683 10 -39.5391
11 -39.9839 12 -39.9788 13 -39.8418 14 -39.8657 15 -39.0065
16 -40.0898 17 -40.3561 18 -39.9162
E-fermi : -5.0053 XC(G=0): -2.6655 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5189 2.00000
2 -24.0127 2.00000
3 -23.4505 2.00000
4 -21.2183 2.00000
5 -14.2585 2.00000
6 -13.2706 2.00000
7 -12.3879 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.697 -16.784 -0.042 -0.018 -0.006 0.053 0.022 0.008
-16.784 20.596 0.053 0.022 0.008 -0.067 -0.028 -0.010
-0.042 0.053 -10.267 0.014 -0.039 12.685 -0.019 0.052
-0.018 0.022 0.014 -10.271 0.063 -0.019 12.691 -0.084
-0.006 0.008 -0.039 0.063 -10.371 0.052 -0.084 12.825
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0.022 -0.028 -0.019 12.691 -0.084 0.026 -15.600 0.113
0.008 -0.010 0.052 -0.084 12.825 -0.070 0.113 -15.780
total augmentation occupancy for first ion, spin component: 1
3.036 0.586 0.152 0.058 0.028 0.061 0.024 0.010
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0.028 0.018 0.080 -0.129 2.489 0.052 -0.086 0.422
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0.010 0.004 0.052 -0.086 0.422 0.015 -0.024 0.080
------------------------ 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 -19.30571 1152.64481 -206.38518 -91.89979 -24.19183 -663.78721
Hartree 724.31624 1590.13272 589.23753 -59.28916 -37.70793 -456.18454
E(xc) -202.13112 -201.35228 -202.19241 -0.24235 -0.28425 -0.71191
Local -1284.00020 -3297.90570 -973.62322 145.37976 65.29674 1101.44269
n-local 16.42379 18.87047 20.87629 1.31919 3.75248 1.73445
augment 7.16519 6.02056 6.90195 0.31136 -0.40170 0.84174
Kinetic 743.56880 720.50390 745.75010 5.27996 -2.06437 23.52824
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4299601 -3.5524627 -11.9018783 0.8589803 4.3991399 6.8634525
in kB -10.3019363 -5.6916752 -19.0689196 1.3762388 7.0482021 10.9964680
external PRESSURE = -11.6875104 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
-----------------------------------------------------------------------------------------------
-.275E+02 0.181E+03 0.623E+02 0.248E+02 -.199E+03 -.694E+02 0.208E+01 0.168E+02 0.728E+01 -.434E-04 -.141E-02 0.106E-03
-.959E+02 -.377E+02 0.155E+03 0.101E+03 0.327E+02 -.175E+03 -.498E+01 0.387E+01 0.204E+02 0.102E-03 0.192E-04 0.633E-03
0.487E+02 0.378E+02 -.168E+03 -.402E+02 -.352E+02 0.184E+03 -.893E+01 0.423E+00 -.144E+02 0.408E-03 -.756E-03 0.239E-03
0.623E+02 -.142E+03 0.167E+02 -.638E+02 0.158E+03 -.298E+02 0.245E+01 -.176E+02 0.130E+02 -.351E-03 0.689E-03 0.855E-03
0.114E+03 0.148E+03 -.762E+00 -.117E+03 -.148E+03 0.327E+01 0.358E+01 -.120E+01 -.347E+01 0.108E-02 -.331E-03 -.349E-03
-.169E+03 0.625E+02 0.336E+02 0.171E+03 -.660E+02 -.322E+02 -.240E+01 0.428E+01 -.172E+01 -.879E-03 -.169E-02 0.897E-03
0.943E+02 -.658E+02 -.131E+03 -.956E+02 0.676E+02 0.133E+03 0.298E+01 -.195E+01 -.458E+01 -.849E-04 -.808E-04 0.389E-03
-.346E+01 -.141E+03 0.393E+02 0.167E+02 0.144E+03 -.400E+02 -.146E+02 -.923E+00 0.988E+00 -.330E-04 0.129E-02 0.331E-03
0.940E+01 0.420E+02 -.303E+02 -.935E+01 -.449E+02 0.323E+02 -.144E-01 0.252E+01 -.206E+01 0.150E-04 -.106E-03 -.401E-05
0.454E+02 0.152E+02 0.271E+02 -.480E+02 -.153E+02 -.293E+02 0.251E+01 0.136E-01 0.199E+01 0.292E-04 -.106E-03 0.490E-04
-.312E+02 0.266E+02 0.366E+02 0.326E+02 -.281E+02 -.392E+02 -.135E+01 0.160E+01 0.253E+01 -.230E-04 -.159E-03 -.111E-04
-.442E+02 0.442E+01 -.298E+02 0.463E+02 -.400E+01 0.323E+02 -.203E+01 -.349E+00 -.249E+01 -.678E-05 -.518E-04 0.146E-03
0.498E+02 -.670E+01 -.130E+02 -.534E+02 0.675E+01 0.131E+02 0.326E+01 0.864E-01 0.132E+00 -.104E-03 0.103E-04 0.110E-03
-.859E+01 -.178E+02 -.476E+02 0.102E+02 0.188E+02 0.509E+02 -.156E+01 -.898E+00 -.281E+01 0.185E-05 0.852E-04 0.318E-04
0.862E+01 -.176E+02 0.240E+02 -.913E+01 0.177E+02 -.217E+02 -.829E-01 -.173E+00 0.109E+01 0.525E-04 0.141E-03 0.279E-04
-.109E+02 -.284E+02 0.363E+02 0.105E+02 0.291E+02 -.375E+02 -.583E+00 -.142E+01 0.220E+01 0.283E-04 0.197E-03 -.470E-04
-.340E+02 -.317E+02 -.213E+02 0.364E+02 0.337E+02 0.246E+02 -.182E+01 -.176E+01 -.246E+01 0.383E-04 0.128E-03 0.738E-04
0.134E+02 -.325E+02 -.359E+01 -.129E+02 0.321E+02 0.104E+01 0.264E+00 0.961E-01 -.109E+01 0.384E-04 0.202E-03 0.454E-05
-----------------------------------------------------------------------------------------------
0.212E+02 -.343E+01 -.146E+02 -.622E-13 -.924E-13 -.118E-12 -.212E+02 0.343E+01 0.146E+02 0.264E-03 -.194E-02 0.348E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70947 2.27449 4.85882 -0.615132 -0.436377 0.111525
5.62820 4.60876 3.84029 -0.124560 -1.193460 0.357858
3.31123 3.56969 6.67999 -0.453847 2.995231 1.681940
3.34451 6.17971 5.67601 0.927040 -1.158076 -0.066868
3.32077 2.29593 5.76113 0.119190 -1.486530 -0.956959
6.03437 3.05952 4.41195 0.197241 0.762683 -0.394662
2.79094 5.16877 6.99341 1.713672 -0.106908 -3.098364
5.13511 6.07849 4.24875 -1.340644 1.634616 0.314544
3.33032 1.13825 6.67267 0.031517 -0.364920 -0.039022
2.16428 2.28889 4.83605 -0.083537 -0.066264 -0.171916
6.65092 2.34977 3.27274 0.069642 0.022203 -0.093665
6.96597 3.23250 5.54977 0.099926 0.066646 0.090446
1.32138 5.13768 6.97285 -0.314957 0.142473 0.196790
3.44287 5.55689 8.24101 0.011506 0.131305 0.498400
3.44747 8.14276 3.88585 -0.591519 -0.119511 3.429115
5.39723 6.90602 2.92445 -1.004490 -0.719969 0.929639
5.90410 6.75909 5.24717 0.580055 0.218855 0.853184
3.20172 7.97798 5.23768 0.778897 -0.321997 -3.641986
-----------------------------------------------------------------------------------
total drift: -0.013664 -0.000666 -0.008155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.0557017188 eV
energy without entropy= -86.0803814009 energy(sigma->0) = -86.06392828
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.987 0.005 4.228
2 1.242 2.955 0.005 4.202
3 1.236 2.984 0.005 4.225
4 1.266 2.774 0.003 4.044
5 0.678 0.994 0.340 2.013
6 0.676 0.958 0.301 1.935
7 0.677 0.903 0.243 1.823
8 0.690 0.849 0.210 1.748
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.154 0.001 0.000 0.155
15 0.109 0.000 0.000 0.109
16 0.138 0.001 0.000 0.138
17 0.157 0.001 0.000 0.157
18 0.092 0.000 0.000 0.092
--------------------------------------------------
tot 9.12 15.41 1.11 25.64
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 159.977
User time (sec): 159.193
System time (sec): 0.784
Elapsed time (sec): 160.145
Maximum memory used (kb): 892020.
Average memory used (kb): N/A
Minor page faults: 146274
Major page faults: 0
Voluntary context switches: 2371