./iterations/neb0_image01_iter259_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:35:36
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 0.463 0.259 0.480- 6 1.64 5 1.64
2 0.555 0.478 0.350- 6 1.64 8 1.64
3 0.322 0.370 0.683- 5 1.64 7 1.65
4 0.272 0.633 0.622- 18 0.97 7 1.65
5 0.327 0.249 0.571- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.596 0.339 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.511 0.733- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.540 0.641 0.359- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.332 0.120 0.644- 5 1.48
10 0.209 0.258 0.482- 5 1.49
11 0.663 0.251 0.327- 6 1.48
12 0.683 0.371 0.542- 6 1.49
13 0.108 0.494 0.747- 7 1.48
14 0.321 0.546 0.861- 7 1.49
15 0.407 0.681 0.307- 8 1.49
16 0.649 0.706 0.280- 8 1.49
17 0.553 0.687 0.501- 8 1.50
18 0.358 0.676 0.615- 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)
0.462615560 0.259181910 0.479537810
0.554860630 0.477871660 0.349863340
0.321770560 0.369919040 0.682549660
0.271604800 0.633098320 0.622323890
0.327309270 0.249416430 0.571436120
0.595625620 0.338584240 0.426278580
0.254144580 0.511233920 0.732901790
0.540269240 0.641361110 0.359073270
0.331662030 0.119979400 0.643968740
0.208728280 0.258265320 0.482128980
0.662845460 0.251456150 0.326990870
0.682787200 0.371440130 0.542413370
0.107627930 0.494184650 0.746976230
0.321364580 0.546485780 0.860704270
0.406713150 0.681006800 0.306587380
0.648959940 0.705866740 0.280473760
0.552717000 0.687033780 0.501431630
0.358480060 0.676132330 0.615418200
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)
0.46261556 0.25918191 0.47953781
0.55486063 0.47787166 0.34986334
0.32177056 0.36991904 0.68254966
0.27160480 0.63309832 0.62232389
0.32730927 0.24941643 0.57143612
0.59562562 0.33858424 0.42627858
0.25414458 0.51123392 0.73290179
0.54026924 0.64136111 0.35907327
0.33166203 0.11997940 0.64396874
0.20872828 0.25826532 0.48212898
0.66284546 0.25145615 0.32699087
0.68278720 0.37144013 0.54241337
0.10762793 0.49418465 0.74697623
0.32136458 0.54648578 0.86070427
0.40671315 0.68100680 0.30658738
0.64895994 0.70586674 0.28047376
0.55271700 0.68703378 0.50143163
0.35848006 0.67613233 0.61541820
position of ions in cartesian coordinates (Angst):
4.62615560 2.59181910 4.79537810
5.54860630 4.77871660 3.49863340
3.21770560 3.69919040 6.82549660
2.71604800 6.33098320 6.22323890
3.27309270 2.49416430 5.71436120
5.95625620 3.38584240 4.26278580
2.54144580 5.11233920 7.32901790
5.40269240 6.41361110 3.59073270
3.31662030 1.19979400 6.43968740
2.08728280 2.58265320 4.82128980
6.62845460 2.51456150 3.26990870
6.82787200 3.71440130 5.42413370
1.07627930 4.94184650 7.46976230
3.21364580 5.46485780 8.60704270
4.06713150 6.81006800 3.06587380
6.48959940 7.05866740 2.80473760
5.52717000 6.87033780 5.01431630
3.58480060 6.76132330 6.15418200
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 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) : 0.3629953E+03 (-0.1433287E+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 = 838.82525698
-Hartree energ DENC = -2632.86212004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87243569
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00946909
eigenvalues EBANDS = -275.57454867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.99531104 eV
energy without entropy = 362.98584195 energy(sigma->0) = 362.99215468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.3598249E+03 (-0.3461560E+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 = 838.82525698
-Hartree energ DENC = -2632.86212004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87243569
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00157857
eigenvalues EBANDS = -635.39152899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.17044019 eV
energy without entropy = 3.16886162 energy(sigma->0) = 3.16991400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9876518E+02 (-0.9841525E+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 = 838.82525698
-Hartree energ DENC = -2632.86212004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87243569
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02158325
eigenvalues EBANDS = -734.17671508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59474122 eV
energy without entropy = -95.61632447 energy(sigma->0) = -95.60193563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4661443E+01 (-0.4649199E+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 = 838.82525698
-Hartree energ DENC = -2632.86212004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87243569
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03075500
eigenvalues EBANDS = -738.84733010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25618449 eV
energy without entropy = -100.28693948 energy(sigma->0) = -100.26643615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9139584E-01 (-0.9135605E-01)
number of electron 50.0000124 magnetization
augmentation part 2.6715922 magnetization
Broyden mixing:
rms(total) = 0.22255E+01 rms(broyden)= 0.22245E+01
rms(prec ) = 0.27357E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.82525698
-Hartree energ DENC = -2632.86212004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87243569
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03033495
eigenvalues EBANDS = -738.93830589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34758033 eV
energy without entropy = -100.37791528 energy(sigma->0) = -100.35769198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8640275E+01 (-0.3094105E+01)
number of electron 50.0000104 magnetization
augmentation part 2.1086557 magnetization
Broyden mixing:
rms(total) = 0.11711E+01 rms(broyden)= 0.11707E+01
rms(prec ) = 0.13036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1689
1.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.82525698
-Hartree energ DENC = -2735.96622763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64978887
PAW double counting = 3110.23141927 -3048.64823815
entropy T*S EENTRO = 0.02114568
eigenvalues EBANDS = -632.45560105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70730484 eV
energy without entropy = -91.72845053 energy(sigma->0) = -91.71435340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8132388E+00 (-0.1832862E+00)
number of electron 50.0000103 magnetization
augmentation part 2.0215575 magnetization
Broyden mixing:
rms(total) = 0.48468E+00 rms(broyden)= 0.48461E+00
rms(prec ) = 0.59023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
1.1407 1.3856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.82525698
-Hartree energ DENC = -2762.17448358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74605555
PAW double counting = 4744.32103950 -4682.84904568
entropy T*S EENTRO = 0.01924916
eigenvalues EBANDS = -607.41728914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89406601 eV
energy without entropy = -90.91331517 energy(sigma->0) = -90.90048240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3793044E+00 (-0.5570148E-01)
number of electron 50.0000103 magnetization
augmentation part 2.0449638 magnetization
Broyden mixing:
rms(total) = 0.16780E+00 rms(broyden)= 0.16779E+00
rms(prec ) = 0.22741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.2056 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.82525698
-Hartree energ DENC = -2777.06553619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98591159
PAW double counting = 5462.99708743 -5401.52665387
entropy T*S EENTRO = 0.01817568
eigenvalues EBANDS = -593.38415443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51476161 eV
energy without entropy = -90.53293729 energy(sigma->0) = -90.52082017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8362153E-01 (-0.1350795E-01)
number of electron 50.0000103 magnetization
augmentation part 2.0481833 magnetization
Broyden mixing:
rms(total) = 0.42514E-01 rms(broyden)= 0.42491E-01
rms(prec ) = 0.83944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
2.3840 1.1087 1.1087 1.5182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.82525698
-Hartree energ DENC = -2792.99059079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01908753
PAW double counting = 5774.92147172 -5713.50712762
entropy T*S EENTRO = 0.01759391
eigenvalues EBANDS = -578.35198302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43114008 eV
energy without entropy = -90.44873399 energy(sigma->0) = -90.43700472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4811970E-02 (-0.4597655E-02)
number of electron 50.0000103 magnetization
augmentation part 2.0370746 magnetization
Broyden mixing:
rms(total) = 0.31762E-01 rms(broyden)= 0.31749E-01
rms(prec ) = 0.53478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5478
2.2938 2.2938 0.9125 1.1196 1.1196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.82525698
-Hartree energ DENC = -2801.74020643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39140101
PAW double counting = 5813.08393365 -5751.68369281
entropy T*S EENTRO = 0.01732602
eigenvalues EBANDS = -569.95549771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42632811 eV
energy without entropy = -90.44365413 energy(sigma->0) = -90.43210345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3879614E-02 (-0.6615635E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0395441 magnetization
Broyden mixing:
rms(total) = 0.13494E-01 rms(broyden)= 0.13493E-01
rms(prec ) = 0.31692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5497
2.6734 1.9565 1.0322 1.1709 1.2326 1.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.82525698
-Hartree energ DENC = -2802.59124635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33611688
PAW double counting = 5759.64718439 -5698.21342179
entropy T*S EENTRO = 0.01701461
eigenvalues EBANDS = -569.08626363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43020773 eV
energy without entropy = -90.44722233 energy(sigma->0) = -90.43587926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3610743E-02 (-0.7057407E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0442522 magnetization
Broyden mixing:
rms(total) = 0.13176E-01 rms(broyden)= 0.13165E-01
rms(prec ) = 0.23110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
2.6058 2.6058 0.9531 1.1232 1.1232 1.0929 1.0929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.82525698
-Hartree energ DENC = -2804.92050595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40383764
PAW double counting = 5757.44835038 -5696.00168020
entropy T*S EENTRO = 0.01662049
eigenvalues EBANDS = -566.84084900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43381847 eV
energy without entropy = -90.45043896 energy(sigma->0) = -90.43935863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.2543738E-02 (-0.1620467E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0425423 magnetization
Broyden mixing:
rms(total) = 0.74048E-02 rms(broyden)= 0.74034E-02
rms(prec ) = 0.14449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6449
3.3080 2.5744 1.9937 0.9259 1.0881 1.0881 1.0905 1.0905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.82525698
-Hartree energ DENC = -2805.83692960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39615206
PAW double counting = 5740.71509773 -5679.26732328
entropy T*S EENTRO = 0.01665000
eigenvalues EBANDS = -565.92041728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43636221 eV
energy without entropy = -90.45301220 energy(sigma->0) = -90.44191221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3036162E-02 (-0.1306443E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0412982 magnetization
Broyden mixing:
rms(total) = 0.59418E-02 rms(broyden)= 0.59388E-02
rms(prec ) = 0.92547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7158
4.4084 2.4397 2.4003 1.1418 1.1418 1.0560 0.8970 0.9786 0.9786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.82525698
-Hartree energ DENC = -2807.22097913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42835143
PAW double counting = 5749.26700170 -5687.81957390
entropy T*S EENTRO = 0.01653649
eigenvalues EBANDS = -564.57114312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43939837 eV
energy without entropy = -90.45593486 energy(sigma->0) = -90.44491053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1943113E-02 (-0.3746032E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0401741 magnetization
Broyden mixing:
rms(total) = 0.48202E-02 rms(broyden)= 0.48190E-02
rms(prec ) = 0.69975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7715
5.1376 2.6272 2.3950 1.4236 1.0717 1.0717 1.0740 1.0740 0.9201 0.9201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.82525698
-Hartree energ DENC = -2807.76907132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44438301
PAW double counting = 5754.56087737 -5693.11670618
entropy T*S EENTRO = 0.01643428
eigenvalues EBANDS = -564.03766681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44134148 eV
energy without entropy = -90.45777576 energy(sigma->0) = -90.44681957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1440601E-02 (-0.8365690E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0422160 magnetization
Broyden mixing:
rms(total) = 0.34148E-02 rms(broyden)= 0.34100E-02
rms(prec ) = 0.47700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8813
6.1144 3.0012 2.5572 1.8618 1.0205 1.0205 1.1295 1.1295 1.0380 0.9413
0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.82525698
-Hartree energ DENC = -2807.67951996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42852637
PAW double counting = 5748.64249106 -5687.19365419
entropy T*S EENTRO = 0.01638343
eigenvalues EBANDS = -564.11741696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44278208 eV
energy without entropy = -90.45916551 energy(sigma->0) = -90.44824322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7293257E-03 (-0.1216052E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0422672 magnetization
Broyden mixing:
rms(total) = 0.27785E-02 rms(broyden)= 0.27783E-02
rms(prec ) = 0.35040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8919
6.5834 3.1600 2.4895 2.1968 1.0401 1.0401 1.1418 1.1418 1.0835 0.9014
0.9623 0.9623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.82525698
-Hartree energ DENC = -2807.71552928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42672327
PAW double counting = 5749.90956087 -5688.46081354
entropy T*S EENTRO = 0.01641414
eigenvalues EBANDS = -564.08027503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44351141 eV
energy without entropy = -90.45992554 energy(sigma->0) = -90.44898279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2864838E-03 (-0.1164102E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0419526 magnetization
Broyden mixing:
rms(total) = 0.97141E-03 rms(broyden)= 0.96926E-03
rms(prec ) = 0.12988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9542
6.9883 3.5527 2.4841 2.4841 1.7313 1.0548 1.0548 1.1508 1.1508 0.9934
0.9934 0.8828 0.8828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.82525698
-Hartree energ DENC = -2807.68734645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42456759
PAW double counting = 5750.86714943 -5689.41816391
entropy T*S EENTRO = 0.01642138
eigenvalues EBANDS = -564.10683410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44379789 eV
energy without entropy = -90.46021927 energy(sigma->0) = -90.44927169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1507851E-03 (-0.3390536E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0415518 magnetization
Broyden mixing:
rms(total) = 0.68838E-03 rms(broyden)= 0.68771E-03
rms(prec ) = 0.85172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9602
7.2786 4.1079 2.7211 2.2268 1.9232 1.0424 1.0424 1.1421 1.1421 1.0817
1.0817 0.9699 0.8414 0.8414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.82525698
-Hartree energ DENC = -2807.71880800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42716864
PAW double counting = 5752.88431345 -5691.43609075
entropy T*S EENTRO = 0.01641100
eigenvalues EBANDS = -564.07735119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44394868 eV
energy without entropy = -90.46035968 energy(sigma->0) = -90.44941901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2925893E-04 (-0.5265503E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0414816 magnetization
Broyden mixing:
rms(total) = 0.81312E-03 rms(broyden)= 0.81305E-03
rms(prec ) = 0.99441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9737
7.5834 4.2517 2.5506 2.2088 2.2088 1.5987 1.0641 1.0641 1.1592 1.1592
1.0734 1.0734 0.8956 0.8568 0.8568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.82525698
-Hartree energ DENC = -2807.72446319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42764647
PAW double counting = 5752.93267394 -5691.48459668
entropy T*S EENTRO = 0.01642038
eigenvalues EBANDS = -564.07206703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44397793 eV
energy without entropy = -90.46039831 energy(sigma->0) = -90.44945139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.3090815E-04 (-0.5970657E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0415292 magnetization
Broyden mixing:
rms(total) = 0.44084E-03 rms(broyden)= 0.44076E-03
rms(prec ) = 0.56279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9552
7.6650 4.5431 2.7756 2.7756 2.1212 1.5820 1.0528 1.0528 1.0634 1.0634
1.0744 1.0744 0.9066 0.8236 0.8548 0.8548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.82525698
-Hartree energ DENC = -2807.70590757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42679637
PAW double counting = 5751.51354526 -5690.06543251
entropy T*S EENTRO = 0.01641993
eigenvalues EBANDS = -564.08983851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44400884 eV
energy without entropy = -90.46042878 energy(sigma->0) = -90.44948215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7428895E-05 (-0.5266834E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0415292 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.82525698
-Hartree energ DENC = -2807.69773036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42635290
PAW double counting = 5751.26304231 -5689.81478541
entropy T*S EENTRO = 0.01641295
eigenvalues EBANDS = -564.09771682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44401627 eV
energy without entropy = -90.46042922 energy(sigma->0) = -90.44948726
--------------------------------------------------------------------------------------------------------
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 -79.7047 2 -79.7267 3 -79.6642 4 -79.6095 5 -93.0983
6 -93.1172 7 -92.9622 8 -92.8715 9 -39.6395 10 -39.6328
11 -39.6711 12 -39.6576 13 -39.6347 14 -39.6193 15 -39.7868
16 -39.8082 17 -39.9335 18 -43.8872
E-fermi : -5.8196 XC(G=0): -2.6568 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2071 2.00000
2 -24.0180 2.00000
3 -23.6893 2.00000
4 -23.3635 2.00000
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band No. band energies occupation
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band No. band energies occupation
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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
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-16.767 20.574 0.043 0.024 -0.001 -0.055 -0.030 0.002
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-0.019 0.024 0.018 -10.260 0.067 -0.023 12.675 -0.090
0.001 -0.001 -0.040 0.067 -10.346 0.054 -0.090 12.789
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -16.84398 856.42827 -0.76109 -31.38209 -85.30132 -597.15685
Hartree 714.35970 1310.93372 782.40907 -41.91047 -47.73079 -425.51212
E(xc) -204.18138 -203.65789 -204.43476 0.09541 -0.08747 -0.34487
Local -1271.80255 -2725.63001 -1375.07021 81.41805 128.58562 1008.56125
n-local 17.17832 16.74888 15.95883 0.37253 -0.38302 -0.19978
augment 6.86532 6.69826 8.13522 -0.57209 0.27242 0.54322
Kinetic 744.01800 728.38758 763.40692 -8.01777 4.53914 14.07387
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8735157 -2.5581309 -2.8229717 0.0035755 -0.1054096 -0.0352813
in kB -4.6038818 -4.0985794 -4.5229013 0.0057285 -0.1688849 -0.0565269
external PRESSURE = -4.4084541 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
-----------------------------------------------------------------------------------------------
-.270E+02 0.161E+03 0.558E+02 0.274E+02 -.175E+03 -.636E+02 -.444E+00 0.139E+02 0.773E+01 -.383E-03 -.111E-02 0.182E-03
-.509E+02 -.341E+02 0.143E+03 0.458E+02 0.287E+02 -.160E+03 0.503E+01 0.544E+01 0.173E+02 0.637E-03 0.368E-03 -.119E-02
0.138E+02 0.627E+02 -.141E+03 -.187E+01 -.663E+02 0.154E+03 -.119E+02 0.369E+01 -.124E+02 -.267E-03 -.268E-03 0.420E-03
0.101E+03 -.159E+03 0.340E+02 -.134E+03 0.166E+03 -.526E+02 0.328E+02 -.630E+01 0.186E+02 -.132E-02 0.954E-03 -.446E-04
0.104E+03 0.136E+03 0.173E+01 -.107E+03 -.138E+03 -.199E+01 0.293E+01 0.241E+01 0.243E+00 -.486E-03 -.677E-03 0.159E-03
-.156E+03 0.666E+02 0.157E+02 0.159E+03 -.675E+02 -.151E+02 -.371E+01 0.853E+00 -.586E+00 0.535E-03 -.462E-04 -.148E-03
0.858E+02 -.346E+02 -.141E+03 -.874E+02 0.363E+02 0.143E+03 0.161E+01 -.154E+01 -.252E+01 -.367E-03 0.117E-02 -.335E-03
-.211E+02 -.145E+03 0.395E+02 0.208E+02 0.148E+03 -.396E+02 0.299E+00 -.305E+01 0.107E+00 0.819E-04 0.301E-03 -.246E-03
0.740E+01 0.449E+02 -.223E+02 -.730E+01 -.477E+02 0.239E+02 -.920E-01 0.279E+01 -.157E+01 -.685E-04 -.137E-03 0.524E-04
0.444E+02 0.136E+02 0.272E+02 -.470E+02 -.134E+02 -.291E+02 0.252E+01 -.183E+00 0.191E+01 -.901E-04 -.769E-04 0.515E-04
-.319E+02 0.306E+02 0.311E+02 0.334E+02 -.325E+02 -.332E+02 -.146E+01 0.189E+01 0.217E+01 0.101E-03 -.122E-03 -.102E-03
-.419E+02 -.836E+00 -.305E+02 0.438E+02 0.151E+01 0.330E+02 -.185E+01 -.687E+00 -.246E+01 0.170E-03 -.105E-04 0.125E-03
0.487E+02 0.687E+00 -.176E+02 -.520E+02 -.106E+01 0.180E+02 0.319E+01 0.352E+00 -.304E+00 -.605E-04 0.557E-04 0.101E-04
-.965E+01 -.142E+02 -.460E+02 0.111E+02 0.149E+02 0.487E+02 -.143E+01 -.748E+00 -.273E+01 -.488E-05 0.798E-04 0.713E-04
0.284E+02 -.239E+02 0.241E+02 -.312E+02 0.248E+02 -.252E+02 0.284E+01 -.825E+00 0.111E+01 -.136E-04 0.807E-04 -.634E-04
-.291E+02 -.266E+02 0.234E+02 0.314E+02 0.280E+02 -.251E+02 -.230E+01 -.136E+01 0.166E+01 0.196E-04 0.750E-04 -.645E-04
-.167E+02 -.288E+02 -.247E+02 0.170E+02 0.297E+02 0.275E+02 -.333E+00 -.930E+00 -.280E+01 0.200E-04 0.134E-03 0.703E-04
-.706E+02 -.605E+02 0.175E+01 0.778E+02 0.644E+02 -.254E+01 -.727E+01 -.382E+01 0.765E+00 -.807E-03 -.223E-03 0.980E-04
-----------------------------------------------------------------------------------------------
-.205E+02 -.119E+02 -.262E+02 0.995E-13 -.426E-13 0.391E-13 0.205E+02 0.119E+02 0.262E+02 -.231E-02 0.553E-03 -.953E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62616 2.59182 4.79538 0.009652 0.008635 -0.012393
5.54861 4.77872 3.49863 -0.005768 -0.009875 -0.011110
3.21771 3.69919 6.82550 0.050925 0.008555 0.022563
2.71605 6.33098 6.22324 0.018954 -0.030259 0.019267
3.27309 2.49416 5.71436 -0.006587 -0.030270 -0.011807
5.95626 3.38584 4.26279 -0.016707 -0.008548 0.003684
2.54145 5.11234 7.32902 -0.000632 0.076703 -0.051838
5.40269 6.41361 3.59073 -0.034322 0.038944 -0.006305
3.31662 1.19979 6.43969 0.004773 -0.031000 0.022595
2.08728 2.58265 4.82129 -0.033168 0.001308 -0.041155
6.62845 2.51456 3.26991 0.017891 -0.036473 0.002233
6.82787 3.71440 5.42413 0.033171 -0.008327 0.034132
1.07628 4.94185 7.46976 -0.061904 -0.016297 0.013690
3.21365 5.46486 8.60704 0.015342 -0.015757 0.050825
4.06713 6.81007 3.06587 0.015234 0.022945 -0.009864
6.48960 7.05867 2.80474 0.012531 0.022565 -0.033486
5.52717 6.87034 5.01432 -0.027078 -0.001766 0.033344
3.58480 6.76132 6.15418 0.007695 0.008917 -0.024375
-----------------------------------------------------------------------------------
total drift: 0.011753 -0.007475 -0.003873
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4440162720 eV
energy without entropy= -90.4604292211 energy(sigma->0) = -90.44948726
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.005 4.220
2 1.234 2.976 0.005 4.215
3 1.236 2.975 0.005 4.216
4 1.246 2.943 0.011 4.199
5 0.671 0.959 0.310 1.941
6 0.671 0.960 0.311 1.941
7 0.675 0.963 0.300 1.939
8 0.687 0.979 0.206 1.872
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.18 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.548
User time (sec): 158.780
System time (sec): 0.768
Elapsed time (sec): 159.738
Maximum memory used (kb): 893012.
Average memory used (kb): N/A
Minor page faults: 90111
Major page faults: 0
Voluntary context switches: 2543