./iterations/neb0_image09_iter265_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 08:52:24
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 0.473 0.213 0.495- 6 1.64 5 1.65
2 0.571 0.450 0.408- 8 1.64 6 1.65
3 0.323 0.351 0.674- 5 1.64 7 1.65
4 0.375 0.581 0.541- 7 1.64 8 1.65
5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.607 0.294 0.446- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.301 0.514 0.671- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.334 0.098 0.674- 5 1.48
10 0.219 0.210 0.486- 5 1.49
11 0.659 0.228 0.324- 6 1.49
12 0.707 0.293 0.557- 6 1.49
13 0.156 0.545 0.660- 7 1.49
14 0.360 0.567 0.797- 7 1.49
15 0.314 0.918 0.436- 18 0.75
16 0.477 0.672 0.329- 8 1.48
17 0.615 0.668 0.533- 8 1.49
18 0.277 0.860 0.464- 15 0.75
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)
0.472620920 0.213226550 0.494646080
0.570579220 0.450391590 0.408293560
0.322766890 0.350562800 0.673503660
0.374555110 0.580673990 0.541253360
0.333168720 0.214769190 0.581904210
0.606714430 0.294305010 0.446455940
0.300609500 0.513901920 0.671491240
0.512156780 0.596931370 0.452512800
0.334199900 0.098182300 0.673826160
0.219029540 0.209814230 0.486308490
0.658740030 0.228383760 0.323885780
0.706737130 0.292718930 0.557082890
0.155634740 0.544838370 0.659875950
0.359633890 0.567064250 0.797284110
0.313849200 0.917741470 0.435716020
0.476774340 0.671620900 0.329160720
0.615126570 0.667869470 0.533472950
0.277189260 0.859521800 0.464383730
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)
0.47262092 0.21322655 0.49464608
0.57057922 0.45039159 0.40829356
0.32276689 0.35056280 0.67350366
0.37455511 0.58067399 0.54125336
0.33316872 0.21476919 0.58190421
0.60671443 0.29430501 0.44645594
0.30060950 0.51390192 0.67149124
0.51215678 0.59693137 0.45251280
0.33419990 0.09818230 0.67382616
0.21902954 0.20981423 0.48630849
0.65874003 0.22838376 0.32388578
0.70673713 0.29271893 0.55708289
0.15563474 0.54483837 0.65987595
0.35963389 0.56706425 0.79728411
0.31384920 0.91774147 0.43571602
0.47677434 0.67162090 0.32916072
0.61512657 0.66786947 0.53347295
0.27718926 0.85952180 0.46438373
position of ions in cartesian coordinates (Angst):
4.72620920 2.13226550 4.94646080
5.70579220 4.50391590 4.08293560
3.22766890 3.50562800 6.73503660
3.74555110 5.80673990 5.41253360
3.33168720 2.14769190 5.81904210
6.06714430 2.94305010 4.46455940
3.00609500 5.13901920 6.71491240
5.12156780 5.96931370 4.52512800
3.34199900 0.98182300 6.73826160
2.19029540 2.09814230 4.86308490
6.58740030 2.28383760 3.23885780
7.06737130 2.92718930 5.57082890
1.55634740 5.44838370 6.59875950
3.59633890 5.67064250 7.97284110
3.13849200 9.17741470 4.35716020
4.76774340 6.71620900 3.29160720
6.15126570 6.67869470 5.33472950
2.77189260 8.59521800 4.64383730
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1351
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 : 624
total energy-change (2. order) : 0.3741943E+03 (-0.1428230E+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 = 1068.76189224
-Hartree energ DENC = -2859.88657968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05595813
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02020918
eigenvalues EBANDS = -267.48199709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.19430078 eV
energy without entropy = 374.17409160 energy(sigma->0) = 374.18756439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708838E+03 (-0.3582103E+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 = 1068.76189224
-Hartree energ DENC = -2859.88657968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05595813
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145308
eigenvalues EBANDS = -638.34701936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31052241 eV
energy without entropy = 3.30906933 energy(sigma->0) = 3.31003805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1001777E+03 (-0.9985338E+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 = 1068.76189224
-Hartree energ DENC = -2859.88657968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05595813
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01429872
eigenvalues EBANDS = -738.53758946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.86720205 eV
energy without entropy = -96.88150077 energy(sigma->0) = -96.87196829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4434357E+01 (-0.4424018E+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 = 1068.76189224
-Hartree energ DENC = -2859.88657968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05595813
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01756372
eigenvalues EBANDS = -742.97521168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30155928 eV
energy without entropy = -101.31912300 energy(sigma->0) = -101.30741385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8590855E-01 (-0.8587215E-01)
number of electron 50.0000044 magnetization
augmentation part 2.7046295 magnetization
Broyden mixing:
rms(total) = 0.22739E+01 rms(broyden)= 0.22730E+01
rms(prec ) = 0.27778E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76189224
-Hartree energ DENC = -2859.88657968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05595813
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01721360
eigenvalues EBANDS = -743.06077012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.38746783 eV
energy without entropy = -101.40468143 energy(sigma->0) = -101.39320570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8702360E+01 (-0.3105240E+01)
number of electron 50.0000034 magnetization
augmentation part 2.1353714 magnetization
Broyden mixing:
rms(total) = 0.11918E+01 rms(broyden)= 0.11915E+01
rms(prec ) = 0.13243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76189224
-Hartree energ DENC = -2962.11174289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91051507
PAW double counting = 3159.25811178 -3097.65656057
entropy T*S EENTRO = 0.01770265
eigenvalues EBANDS = -637.50017686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68510738 eV
energy without entropy = -92.70281003 energy(sigma->0) = -92.69100826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8733741E+00 (-0.1729003E+00)
number of electron 50.0000034 magnetization
augmentation part 2.0493681 magnetization
Broyden mixing:
rms(total) = 0.47961E+00 rms(broyden)= 0.47954E+00
rms(prec ) = 0.58326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1134 1.4393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76189224
-Hartree energ DENC = -2988.55830184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10125834
PAW double counting = 4879.43620000 -4817.96194492
entropy T*S EENTRO = 0.01544979
eigenvalues EBANDS = -612.24143809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81173329 eV
energy without entropy = -91.82718308 energy(sigma->0) = -91.81688322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3763937E+00 (-0.5428439E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0677680 magnetization
Broyden mixing:
rms(total) = 0.16285E+00 rms(broyden)= 0.16283E+00
rms(prec ) = 0.22161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1947 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76189224
-Hartree energ DENC = -3004.17840035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40904407
PAW double counting = 5650.10778184 -5588.64681564
entropy T*S EENTRO = 0.01405794
eigenvalues EBANDS = -597.53805093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43533963 eV
energy without entropy = -91.44939757 energy(sigma->0) = -91.44002561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8101722E-01 (-0.1326515E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0702205 magnetization
Broyden mixing:
rms(total) = 0.42292E-01 rms(broyden)= 0.42271E-01
rms(prec ) = 0.84965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5808
2.4363 1.0975 1.0975 1.6920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76189224
-Hartree energ DENC = -3019.87542120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41350633
PAW double counting = 5951.90399706 -5890.49549749
entropy T*S EENTRO = 0.01402815
eigenvalues EBANDS = -582.71197869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35432241 eV
energy without entropy = -91.36835055 energy(sigma->0) = -91.35899845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8175907E-02 (-0.4514767E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0594101 magnetization
Broyden mixing:
rms(total) = 0.30304E-01 rms(broyden)= 0.30292E-01
rms(prec ) = 0.52931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6471
2.4823 2.4823 0.9482 1.1614 1.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76189224
-Hartree energ DENC = -3029.77307180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80265581
PAW double counting = 5963.77121447 -5902.37823727
entropy T*S EENTRO = 0.01437734
eigenvalues EBANDS = -573.18012848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34614650 eV
energy without entropy = -91.36052383 energy(sigma->0) = -91.35093894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4543445E-02 (-0.1300611E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0667992 magnetization
Broyden mixing:
rms(total) = 0.13955E-01 rms(broyden)= 0.13946E-01
rms(prec ) = 0.29434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6664
2.8146 1.9625 1.9625 0.9452 1.1568 1.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76189224
-Hartree energ DENC = -3030.89257760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70766777
PAW double counting = 5885.02377510 -5823.58355032
entropy T*S EENTRO = 0.01430747
eigenvalues EBANDS = -572.01735581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35068994 eV
energy without entropy = -91.36499741 energy(sigma->0) = -91.35545910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3096264E-02 (-0.2903528E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0673049 magnetization
Broyden mixing:
rms(total) = 0.11302E-01 rms(broyden)= 0.11302E-01
rms(prec ) = 0.19272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7832
3.6140 2.5301 2.0635 1.1533 1.1533 0.9661 1.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76189224
-Hartree energ DENC = -3033.90862053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80708981
PAW double counting = 5901.73234230 -5840.28908159
entropy T*S EENTRO = 0.01428982
eigenvalues EBANDS = -569.10684944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35378621 eV
energy without entropy = -91.36807603 energy(sigma->0) = -91.35854948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.3552804E-02 (-0.1772493E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0643835 magnetization
Broyden mixing:
rms(total) = 0.41863E-02 rms(broyden)= 0.41820E-02
rms(prec ) = 0.85491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8868
4.5515 2.5716 2.1682 1.5267 1.1555 1.1555 1.0033 0.9622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76189224
-Hartree energ DENC = -3035.58691468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82794537
PAW double counting = 5904.03158337 -5842.59080038
entropy T*S EENTRO = 0.01434652
eigenvalues EBANDS = -567.45054264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35733901 eV
energy without entropy = -91.37168553 energy(sigma->0) = -91.36212119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3339147E-02 (-0.5497771E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0644895 magnetization
Broyden mixing:
rms(total) = 0.30196E-02 rms(broyden)= 0.30179E-02
rms(prec ) = 0.50665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9423
5.6010 2.6947 2.3080 1.6333 0.9266 1.0787 1.0787 1.0799 1.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76189224
-Hartree energ DENC = -3036.08930938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82761591
PAW double counting = 5907.74515876 -5846.30441025
entropy T*S EENTRO = 0.01436295
eigenvalues EBANDS = -566.95113959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36067816 eV
energy without entropy = -91.37504111 energy(sigma->0) = -91.36546581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1424913E-02 (-0.1346873E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0640248 magnetization
Broyden mixing:
rms(total) = 0.30434E-02 rms(broyden)= 0.30431E-02
rms(prec ) = 0.43208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9955
6.2027 2.7632 2.2245 2.0884 0.9513 0.9513 1.2215 1.2215 1.1654 1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76189224
-Hartree energ DENC = -3036.27857741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83212365
PAW double counting = 5908.82275730 -5847.38369423
entropy T*S EENTRO = 0.01435933
eigenvalues EBANDS = -566.76611514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36210307 eV
energy without entropy = -91.37646240 energy(sigma->0) = -91.36688951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1277857E-02 (-0.3136434E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0651273 magnetization
Broyden mixing:
rms(total) = 0.19707E-02 rms(broyden)= 0.19686E-02
rms(prec ) = 0.26816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0005
6.8375 3.2073 2.5297 2.0062 1.1565 1.1565 1.1641 0.9398 0.9398 1.0339
1.0339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76189224
-Hartree energ DENC = -3036.11920531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81820096
PAW double counting = 5902.04332087 -5840.60133907
entropy T*S EENTRO = 0.01433829
eigenvalues EBANDS = -566.91574010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36338093 eV
energy without entropy = -91.37771922 energy(sigma->0) = -91.36816036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2139097E-03 (-0.3875379E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0650611 magnetization
Broyden mixing:
rms(total) = 0.12347E-02 rms(broyden)= 0.12345E-02
rms(prec ) = 0.16455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0255
7.1258 3.5112 2.6088 2.1482 1.6426 1.1458 1.1458 1.1353 1.1353 0.9317
0.9317 0.8439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76189224
-Hartree energ DENC = -3036.15252415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81977698
PAW double counting = 5903.80195473 -5842.36067777
entropy T*S EENTRO = 0.01434727
eigenvalues EBANDS = -566.88351533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36359484 eV
energy without entropy = -91.37794211 energy(sigma->0) = -91.36837726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2629937E-03 (-0.5667920E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0649133 magnetization
Broyden mixing:
rms(total) = 0.10022E-02 rms(broyden)= 0.10015E-02
rms(prec ) = 0.12721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0330
7.2720 4.1166 2.5392 2.5392 1.8485 1.1450 1.1450 1.0611 1.0611 0.9052
0.9052 0.9455 0.9455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76189224
-Hartree energ DENC = -3036.12641142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81887811
PAW double counting = 5903.80922023 -5842.36788665
entropy T*S EENTRO = 0.01435370
eigenvalues EBANDS = -566.90905524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36385783 eV
energy without entropy = -91.37821153 energy(sigma->0) = -91.36864240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.7479634E-04 (-0.7438254E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0648436 magnetization
Broyden mixing:
rms(total) = 0.49457E-03 rms(broyden)= 0.49451E-03
rms(prec ) = 0.64422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0549
7.6750 4.4266 2.7404 2.3976 1.9424 1.0753 1.0753 1.1648 1.1648 1.1580
1.1580 0.9414 0.9247 0.9247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76189224
-Hartree energ DENC = -3036.11473955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81858364
PAW double counting = 5904.02709035 -5842.58589882
entropy T*S EENTRO = 0.01435109
eigenvalues EBANDS = -566.92036278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36393263 eV
energy without entropy = -91.37828372 energy(sigma->0) = -91.36871632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3324727E-04 (-0.1611955E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0647475 magnetization
Broyden mixing:
rms(total) = 0.39820E-03 rms(broyden)= 0.39754E-03
rms(prec ) = 0.51719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9888
7.7127 4.5413 2.6943 2.4949 1.8790 1.0007 1.0007 1.1665 1.1665 1.2333
1.1316 1.1316 0.9169 0.9169 0.8454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76189224
-Hartree energ DENC = -3036.13017618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81965006
PAW double counting = 5904.47005236 -5843.02911085
entropy T*S EENTRO = 0.01434831
eigenvalues EBANDS = -566.90577301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36396588 eV
energy without entropy = -91.37831418 energy(sigma->0) = -91.36874865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1160007E-04 (-0.2400466E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0647524 magnetization
Broyden mixing:
rms(total) = 0.28192E-03 rms(broyden)= 0.28190E-03
rms(prec ) = 0.36073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0285
7.8867 4.7684 2.7679 2.5863 2.0359 1.6063 1.0603 1.0603 1.3072 1.3072
1.1455 1.1455 0.9593 0.9593 0.9299 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76189224
-Hartree energ DENC = -3036.12632390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81935009
PAW double counting = 5904.44369632 -5843.00274442
entropy T*S EENTRO = 0.01434949
eigenvalues EBANDS = -566.90934849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36397748 eV
energy without entropy = -91.37832697 energy(sigma->0) = -91.36876064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.6745029E-05 (-0.2830617E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0647524 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.76189224
-Hartree energ DENC = -3036.12619356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81938026
PAW double counting = 5904.50835052 -5843.06741404
entropy T*S EENTRO = 0.01435076
eigenvalues EBANDS = -566.90950161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36398422 eV
energy without entropy = -91.37833498 energy(sigma->0) = -91.36876781
--------------------------------------------------------------------------------------------------------
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 -79.6934 2 -79.7151 3 -79.7269 4 -79.7539 5 -93.1349
6 -93.1505 7 -93.1737 8 -93.1458 9 -39.6695 10 -39.6507
11 -39.6814 12 -39.6432 13 -39.7098 14 -39.7058 15 -40.4511
16 -39.6690 17 -39.6637 18 -40.4520
E-fermi : -5.7108 XC(G=0): -2.6029 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3259 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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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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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
13.681 -16.763 -0.040 -0.018 0.002 0.050 0.023 -0.002
-16.763 20.570 0.050 0.023 -0.002 -0.063 -0.030 0.003
-0.040 0.050 -10.247 0.012 -0.036 12.657 -0.016 0.049
-0.018 0.023 0.012 -10.252 0.064 -0.016 12.664 -0.086
0.002 -0.002 -0.036 0.064 -10.348 0.049 -0.086 12.793
0.050 -0.063 12.657 -0.016 0.049 -15.554 0.022 -0.065
0.023 -0.030 -0.016 12.664 -0.086 0.022 -15.563 0.115
-0.002 0.003 0.049 -0.086 12.793 -0.065 0.115 -15.736
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.139 0.063 -0.005 0.056 0.026 -0.002
0.576 0.140 0.128 0.060 -0.006 0.026 0.012 -0.001
0.139 0.128 2.261 -0.028 0.072 0.276 -0.017 0.050
0.063 0.060 -0.028 2.295 -0.123 -0.017 0.288 -0.087
-0.005 -0.006 0.072 -0.123 2.471 0.050 -0.087 0.417
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0.026 0.012 -0.017 0.288 -0.087 -0.005 0.042 -0.024
-0.002 -0.001 0.050 -0.087 0.417 0.014 -0.024 0.079
------------------------ 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 136.35388 1246.08840 -313.68249 -39.86479 -35.22745 -728.76002
Hartree 831.38394 1689.37571 515.36087 -34.90948 -23.28243 -470.90557
E(xc) -204.57333 -203.95071 -204.87660 0.05381 -0.07566 -0.64987
Local -1546.20012 -3491.73678 -792.56922 77.19857 55.63221 1174.43419
n-local 14.82326 13.69470 15.35469 -0.40657 0.24369 0.94717
augment 7.63336 6.98040 8.00370 0.00422 0.04717 0.78442
Kinetic 750.06119 729.20055 761.89502 -1.90816 2.77568 23.88304
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9847680 -2.8146630 -2.9809804 0.1675926 0.1132091 -0.2666519
in kB -4.7821276 -4.5095893 -4.7760592 0.2685131 0.1813811 -0.4272236
external PRESSURE = -4.6892587 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
-----------------------------------------------------------------------------------------------
-.345E+02 0.184E+03 0.575E+02 0.351E+02 -.200E+03 -.650E+02 -.752E+00 0.161E+02 0.758E+01 0.999E-05 -.257E-03 -.105E-03
-.131E+03 -.434E+02 0.155E+03 0.135E+03 0.446E+02 -.171E+03 -.436E+01 -.141E+01 0.165E+02 0.294E-04 0.134E-03 -.142E-04
0.844E+02 0.550E+02 -.186E+03 -.821E+02 -.600E+02 0.204E+03 -.239E+01 0.517E+01 -.185E+02 -.171E-04 0.340E-04 0.283E-03
0.901E+02 -.159E+03 0.195E+02 -.103E+03 0.169E+03 -.282E+02 0.125E+02 -.992E+01 0.864E+01 0.182E-03 -.103E-04 0.854E-04
0.114E+03 0.139E+03 -.187E+02 -.117E+03 -.141E+03 0.187E+02 0.265E+01 0.219E+01 -.483E-01 0.522E-03 0.104E-03 -.137E-03
-.166E+03 0.801E+02 0.421E+02 0.169E+03 -.815E+02 -.421E+02 -.318E+01 0.159E+01 -.143E+00 -.515E-03 -.377E-03 0.172E-03
0.106E+03 -.908E+02 -.133E+03 -.107E+03 0.926E+02 0.135E+03 0.158E+01 -.194E+01 -.212E+01 0.629E-04 -.174E-03 0.154E-03
-.767E+02 -.155E+03 0.608E+02 0.784E+02 0.158E+03 -.615E+02 -.170E+01 -.288E+01 0.712E+00 -.235E-04 0.965E-04 0.160E-04
0.925E+01 0.406E+02 -.317E+02 -.923E+01 -.431E+02 0.337E+02 -.260E-01 0.253E+01 -.199E+01 -.223E-05 -.311E-04 0.224E-04
0.451E+02 0.155E+02 0.269E+02 -.475E+02 -.156E+02 -.289E+02 0.242E+01 0.113E+00 0.203E+01 0.555E-05 0.138E-05 0.663E-05
-.287E+02 0.252E+02 0.402E+02 0.298E+02 -.266E+02 -.429E+02 -.112E+01 0.142E+01 0.265E+01 -.278E-05 -.280E-04 -.456E-04
-.452E+02 0.961E+01 -.280E+02 0.473E+02 -.964E+01 0.303E+02 -.211E+01 0.427E-01 -.233E+01 0.249E-05 0.102E-04 0.374E-04
0.505E+02 -.168E+02 -.935E+01 -.536E+02 0.175E+02 0.911E+01 0.311E+01 -.666E+00 0.255E+00 -.181E-04 -.832E-05 0.557E-04
-.680E+01 -.233E+02 -.489E+02 0.805E+01 0.244E+02 0.516E+02 -.126E+01 -.113E+01 -.270E+01 0.117E-04 0.167E-04 0.473E-04
-.275E+00 -.131E+02 0.171E+02 0.289E+01 0.173E+02 -.192E+02 -.252E+01 -.398E+01 0.199E+01 0.396E-04 -.170E-04 0.250E-04
0.257E+01 -.315E+02 0.434E+02 -.332E+01 0.331E+02 -.460E+02 0.777E+00 -.162E+01 0.268E+01 0.149E-04 0.395E-04 -.374E-04
-.388E+02 -.332E+02 -.181E+02 0.410E+02 0.347E+02 0.198E+02 -.219E+01 -.151E+01 -.171E+01 -.219E-04 0.112E-04 0.112E-04
0.225E+02 0.887E+01 -.909E+00 -.251E+02 -.130E+02 0.295E+01 0.253E+01 0.402E+01 -.197E+01 0.609E-04 0.216E-04 0.200E-04
-----------------------------------------------------------------------------------------------
-.394E+01 -.816E+01 -.115E+02 -.355E-14 -.924E-13 0.315E-13 0.392E+01 0.815E+01 0.115E+02 0.341E-03 -.434E-03 0.597E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72621 2.13227 4.94646 -0.088545 -0.044962 0.034875
5.70579 4.50392 4.08294 0.070672 -0.181794 -0.008238
3.22767 3.50563 6.73504 -0.031593 0.173929 0.062757
3.74555 5.80674 5.41253 0.048544 0.057373 -0.047493
3.33169 2.14769 5.81904 0.054464 -0.074632 -0.068202
6.06714 2.94305 4.46456 0.022441 0.107168 -0.047205
3.00610 5.13902 6.71491 -0.026675 -0.139285 0.051990
5.12157 5.96931 4.52513 -0.040486 0.063107 -0.005744
3.34200 0.98182 6.73826 -0.002800 0.011899 0.003071
2.19030 2.09814 4.86308 -0.003828 -0.010648 0.005308
6.58740 2.28384 3.23886 -0.016392 0.016607 0.021606
7.06737 2.92719 5.57083 -0.004158 0.016408 -0.015944
1.55635 5.44838 6.59876 0.000540 -0.005747 0.012047
3.59634 5.67064 7.97284 -0.004313 0.011523 -0.012352
3.13849 9.17741 4.35716 0.097711 0.162267 -0.094274
4.76774 6.71621 3.29161 0.022276 -0.015704 0.013297
6.15127 6.67869 5.33473 0.000638 0.008615 0.016775
2.77189 8.59522 4.64384 -0.098499 -0.156123 0.077725
-----------------------------------------------------------------------------------
total drift: -0.015943 -0.013503 0.011369
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3639842215 eV
energy without entropy= -91.3783349788 energy(sigma->0) = -91.36876781
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.235 2.977 0.005 4.216
3 1.236 2.973 0.005 4.214
4 1.236 2.976 0.005 4.216
5 0.673 0.956 0.306 1.935
6 0.671 0.954 0.306 1.931
7 0.673 0.956 0.306 1.934
8 0.672 0.957 0.308 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 156.616
User time (sec): 155.836
System time (sec): 0.780
Elapsed time (sec): 156.753
Maximum memory used (kb): 892332.
Average memory used (kb): N/A
Minor page faults: 141636
Major page faults: 0
Voluntary context switches: 2218