./iterations/neb0_image06_iter185_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 05:07:13
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 0.476 0.224 0.486- 6 1.63 5 1.65
2 0.570 0.475 0.455- 6 1.62 8 1.63
3 0.306 0.354 0.656- 7 1.64 5 1.64
4 0.329 0.576 0.507- 7 1.66 8 1.70
5 0.332 0.219 0.566- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.607 0.317 0.455- 11 1.48 12 1.48 2 1.62 1 1.63
7 0.286 0.517 0.656- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.484 0.612 0.446- 16 1.48 17 1.50 2 1.63 4 1.70
9 0.338 0.106 0.661- 5 1.48
10 0.224 0.204 0.464- 5 1.49
11 0.660 0.283 0.321- 6 1.48
12 0.709 0.294 0.561- 6 1.48
13 0.145 0.545 0.694- 7 1.49
14 0.377 0.581 0.755- 7 1.49
15 0.392 0.815 0.523- 18 0.76
16 0.469 0.658 0.306- 8 1.48
17 0.581 0.705 0.513- 8 1.50
18 0.324 0.783 0.506- 15 0.76
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)
0.476192080 0.224329250 0.486252900
0.570351420 0.474851520 0.454525640
0.305614200 0.354285590 0.655652370
0.329333150 0.576406950 0.507255140
0.331704470 0.219425800 0.565799200
0.607299050 0.316844850 0.455058040
0.286069000 0.517097810 0.656423740
0.484175500 0.612471590 0.446091170
0.337945330 0.105946740 0.660828610
0.223538410 0.204456790 0.464280170
0.660141000 0.282912330 0.320903450
0.709139120 0.294490870 0.560531100
0.145125760 0.545187670 0.694386340
0.376868750 0.581455140 0.755047340
0.391708930 0.815466030 0.522717380
0.469414600 0.658492090 0.305678370
0.581061940 0.705309430 0.513323060
0.324403230 0.783087390 0.506304040
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)
0.47619208 0.22432925 0.48625290
0.57035142 0.47485152 0.45452564
0.30561420 0.35428559 0.65565237
0.32933315 0.57640695 0.50725514
0.33170447 0.21942580 0.56579920
0.60729905 0.31684485 0.45505804
0.28606900 0.51709781 0.65642374
0.48417550 0.61247159 0.44609117
0.33794533 0.10594674 0.66082861
0.22353841 0.20445679 0.46428017
0.66014100 0.28291233 0.32090345
0.70913912 0.29449087 0.56053110
0.14512576 0.54518767 0.69438634
0.37686875 0.58145514 0.75504734
0.39170893 0.81546603 0.52271738
0.46941460 0.65849209 0.30567837
0.58106194 0.70530943 0.51332306
0.32440323 0.78308739 0.50630404
position of ions in cartesian coordinates (Angst):
4.76192080 2.24329250 4.86252900
5.70351420 4.74851520 4.54525640
3.05614200 3.54285590 6.55652370
3.29333150 5.76406950 5.07255140
3.31704470 2.19425800 5.65799200
6.07299050 3.16844850 4.55058040
2.86069000 5.17097810 6.56423740
4.84175500 6.12471590 4.46091170
3.37945330 1.05946740 6.60828610
2.23538410 2.04456790 4.64280170
6.60141000 2.82912330 3.20903450
7.09139120 2.94490870 5.60531100
1.45125760 5.45187670 6.94386340
3.76868750 5.81455140 7.55047340
3.91708930 8.15466030 5.22717380
4.69414600 6.58492090 3.05678370
5.81061940 7.05309430 5.13323060
3.24403230 7.83087390 5.06304040
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4068 (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 : 640
total energy-change (2. order) : 0.3714451E+03 (-0.1435099E+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 = 1145.70205915
-Hartree energ DENC = -2936.23116177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46386693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01395486
eigenvalues EBANDS = -271.20054898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.44507848 eV
energy without entropy = 371.45903333 energy(sigma->0) = 371.44973010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3675328E+03 (-0.3555003E+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 = 1145.70205915
-Hartree energ DENC = -2936.23116177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46386693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00471588
eigenvalues EBANDS = -638.75206335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.91223484 eV
energy without entropy = 3.90751896 energy(sigma->0) = 3.91066288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9995748E+02 (-0.9961582E+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 = 1145.70205915
-Hartree energ DENC = -2936.23116177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46386693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01535803
eigenvalues EBANDS = -738.72018684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.04524650 eV
energy without entropy = -96.06060453 energy(sigma->0) = -96.05036584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4479335E+01 (-0.4467613E+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 = 1145.70205915
-Hartree energ DENC = -2936.23116177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46386693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02172243
eigenvalues EBANDS = -743.20588640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52458166 eV
energy without entropy = -100.54630409 energy(sigma->0) = -100.53182247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8840374E-01 (-0.8836147E-01)
number of electron 49.9999798 magnetization
augmentation part 2.6937790 magnetization
Broyden mixing:
rms(total) = 0.22635E+01 rms(broyden)= 0.22626E+01
rms(prec ) = 0.27636E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.70205915
-Hartree energ DENC = -2936.23116177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46386693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02138039
eigenvalues EBANDS = -743.29394810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.61298540 eV
energy without entropy = -100.63436578 energy(sigma->0) = -100.62011219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8564948E+01 (-0.3055924E+01)
number of electron 49.9999826 magnetization
augmentation part 2.1278777 magnetization
Broyden mixing:
rms(total) = 0.11841E+01 rms(broyden)= 0.11837E+01
rms(prec ) = 0.13156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
1.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.70205915
-Hartree energ DENC = -3037.72066587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.19531466
PAW double counting = 3150.19292679 -3088.56912239
entropy T*S EENTRO = 0.01782405
eigenvalues EBANDS = -638.50152534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.04803776 eV
energy without entropy = -92.06586180 energy(sigma->0) = -92.05397911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8385928E+00 (-0.1726049E+00)
number of electron 49.9999829 magnetization
augmentation part 2.0388731 magnetization
Broyden mixing:
rms(total) = 0.48085E+00 rms(broyden)= 0.48078E+00
rms(prec ) = 0.58566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
1.1206 1.4293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.70205915
-Hartree energ DENC = -3064.59271752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.33526028
PAW double counting = 4858.85451957 -4797.35607701
entropy T*S EENTRO = 0.01508584
eigenvalues EBANDS = -612.80272645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20944493 eV
energy without entropy = -91.22453077 energy(sigma->0) = -91.21447354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3783012E+00 (-0.5543311E-01)
number of electron 49.9999828 magnetization
augmentation part 2.0606373 magnetization
Broyden mixing:
rms(total) = 0.16475E+00 rms(broyden)= 0.16474E+00
rms(prec ) = 0.22550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.1858 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.70205915
-Hartree energ DENC = -3080.22099903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59121752
PAW double counting = 5608.91719348 -5547.42294654
entropy T*S EENTRO = 0.01332216
eigenvalues EBANDS = -598.04614168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83114376 eV
energy without entropy = -90.84446591 energy(sigma->0) = -90.83558447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8771920E-01 (-0.1267993E-01)
number of electron 49.9999829 magnetization
augmentation part 2.0617506 magnetization
Broyden mixing:
rms(total) = 0.42201E-01 rms(broyden)= 0.42177E-01
rms(prec ) = 0.86803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5326
2.3864 1.0921 1.0921 1.5598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.70205915
-Hartree energ DENC = -3096.46953559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59619440
PAW double counting = 5907.99665487 -5846.55930609
entropy T*S EENTRO = 0.01290799
eigenvalues EBANDS = -582.65755048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74342456 eV
energy without entropy = -90.75633255 energy(sigma->0) = -90.74772722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1008871E-01 (-0.3654482E-02)
number of electron 49.9999829 magnetization
augmentation part 2.0531043 magnetization
Broyden mixing:
rms(total) = 0.28397E-01 rms(broyden)= 0.28387E-01
rms(prec ) = 0.54048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6514
2.5063 2.5063 0.9492 1.1476 1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.70205915
-Hartree energ DENC = -3105.57685292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95199248
PAW double counting = 5925.75954427 -5864.33354223
entropy T*S EENTRO = 0.01293928
eigenvalues EBANDS = -573.88462707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73333585 eV
energy without entropy = -90.74627513 energy(sigma->0) = -90.73764894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.4048599E-02 (-0.9167619E-03)
number of electron 49.9999829 magnetization
augmentation part 2.0585805 magnetization
Broyden mixing:
rms(total) = 0.14109E-01 rms(broyden)= 0.14103E-01
rms(prec ) = 0.30052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6082
2.7025 1.9979 1.6640 0.9665 1.1590 1.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.70205915
-Hartree energ DENC = -3108.27930985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91859830
PAW double counting = 5846.48418010 -5785.01657265
entropy T*S EENTRO = 0.01294255
eigenvalues EBANDS = -571.19443324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73738445 eV
energy without entropy = -90.75032700 energy(sigma->0) = -90.74169863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2879519E-02 (-0.2130588E-03)
number of electron 49.9999829 magnetization
augmentation part 2.0572998 magnetization
Broyden mixing:
rms(total) = 0.82521E-02 rms(broyden)= 0.82511E-02
rms(prec ) = 0.18923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7561
3.5152 2.5081 2.0571 1.1278 1.1278 0.9785 0.9785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.70205915
-Hartree energ DENC = -3110.93806379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01181286
PAW double counting = 5867.80248758 -5806.33502997
entropy T*S EENTRO = 0.01285758
eigenvalues EBANDS = -568.63153857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74026396 eV
energy without entropy = -90.75312154 energy(sigma->0) = -90.74454982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3893576E-02 (-0.1422675E-03)
number of electron 49.9999829 magnetization
augmentation part 2.0577373 magnetization
Broyden mixing:
rms(total) = 0.62552E-02 rms(broyden)= 0.62538E-02
rms(prec ) = 0.10976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7405
3.5987 2.3592 2.3592 0.9384 1.1344 1.1344 1.2000 1.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.70205915
-Hartree energ DENC = -3112.61173969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01393099
PAW double counting = 5856.98360588 -5795.50764520
entropy T*S EENTRO = 0.01284124
eigenvalues EBANDS = -566.97236111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74415754 eV
energy without entropy = -90.75699879 energy(sigma->0) = -90.74843796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3541090E-02 (-0.1167298E-03)
number of electron 49.9999829 magnetization
augmentation part 2.0564204 magnetization
Broyden mixing:
rms(total) = 0.42569E-02 rms(broyden)= 0.42530E-02
rms(prec ) = 0.70910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8584
5.2319 2.6563 2.2661 1.4271 1.1122 1.1122 0.8845 1.0179 1.0179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.70205915
-Hartree energ DENC = -3113.40766905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03005185
PAW double counting = 5865.73648861 -5804.26529055
entropy T*S EENTRO = 0.01293715
eigenvalues EBANDS = -566.19142699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74769863 eV
energy without entropy = -90.76063578 energy(sigma->0) = -90.75201101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1585422E-02 (-0.2591548E-04)
number of electron 49.9999829 magnetization
augmentation part 2.0561374 magnetization
Broyden mixing:
rms(total) = 0.40909E-02 rms(broyden)= 0.40905E-02
rms(prec ) = 0.58147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8789
5.8507 2.7315 2.3166 1.8030 1.1091 1.1091 0.9401 0.9401 0.9943 0.9943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.70205915
-Hartree energ DENC = -3113.63099974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02908447
PAW double counting = 5866.92943194 -5805.45847203
entropy T*S EENTRO = 0.01292268
eigenvalues EBANDS = -565.96846173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74928405 eV
energy without entropy = -90.76220673 energy(sigma->0) = -90.75359161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1352585E-02 (-0.3645404E-04)
number of electron 49.9999829 magnetization
augmentation part 2.0565699 magnetization
Broyden mixing:
rms(total) = 0.17577E-02 rms(broyden)= 0.17551E-02
rms(prec ) = 0.27741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0004
6.8157 3.1989 2.6043 1.9690 1.1514 1.1514 1.2291 0.9674 0.8965 1.0105
1.0105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.70205915
-Hartree energ DENC = -3113.61987055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02355351
PAW double counting = 5865.63228778 -5804.16067415
entropy T*S EENTRO = 0.01289150
eigenvalues EBANDS = -565.97603507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75063664 eV
energy without entropy = -90.76352814 energy(sigma->0) = -90.75493380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7908930E-03 (-0.1194315E-04)
number of electron 49.9999829 magnetization
augmentation part 2.0570363 magnetization
Broyden mixing:
rms(total) = 0.14082E-02 rms(broyden)= 0.14075E-02
rms(prec ) = 0.18457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9788
7.0582 3.4312 2.5514 2.1045 1.4451 1.1351 1.1351 0.9265 1.0066 1.0066
0.9728 0.9728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.70205915
-Hartree energ DENC = -3113.53148010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01725262
PAW double counting = 5864.30424813 -5802.83174315
entropy T*S EENTRO = 0.01290441
eigenvalues EBANDS = -566.05981978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75142753 eV
energy without entropy = -90.76433194 energy(sigma->0) = -90.75572900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2247251E-03 (-0.2141042E-05)
number of electron 49.9999829 magnetization
augmentation part 2.0570415 magnetization
Broyden mixing:
rms(total) = 0.83722E-03 rms(broyden)= 0.83712E-03
rms(prec ) = 0.10939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0596
7.4850 4.0548 2.5641 2.5641 1.7718 1.0206 1.0206 1.1545 1.1545 1.0442
1.0442 0.9480 0.9480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.70205915
-Hartree energ DENC = -3113.50161040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01554218
PAW double counting = 5863.69883882 -5802.22614046
entropy T*S EENTRO = 0.01290682
eigenvalues EBANDS = -566.08839957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75165226 eV
energy without entropy = -90.76455907 energy(sigma->0) = -90.75595453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 484
total energy-change (2. order) :-0.1492473E-03 (-0.2434973E-05)
number of electron 49.9999829 magnetization
augmentation part 2.0568587 magnetization
Broyden mixing:
rms(total) = 0.28088E-03 rms(broyden)= 0.28042E-03
rms(prec ) = 0.40154E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9971
7.5595 4.2032 2.5725 2.4830 1.8197 1.0544 1.0544 1.0615 0.9644 0.8838
1.1073 1.1073 1.0445 1.0445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.70205915
-Hartree energ DENC = -3113.49164558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01563222
PAW double counting = 5864.13184634 -5802.65928135
entropy T*S EENTRO = 0.01291067
eigenvalues EBANDS = -566.09847414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75180150 eV
energy without entropy = -90.76471217 energy(sigma->0) = -90.75610506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1786750E-04 (-0.1777240E-06)
number of electron 49.9999829 magnetization
augmentation part 2.0568377 magnetization
Broyden mixing:
rms(total) = 0.14235E-03 rms(broyden)= 0.14229E-03
rms(prec ) = 0.23325E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0885
7.8134 4.7178 2.7342 2.7342 2.2338 1.8114 1.0188 1.0188 1.1697 1.1697
1.0782 1.0782 0.9134 0.9179 0.9179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.70205915
-Hartree energ DENC = -3113.49793549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01604797
PAW double counting = 5864.35371292 -5802.88119029
entropy T*S EENTRO = 0.01290921
eigenvalues EBANDS = -566.09257404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75181937 eV
energy without entropy = -90.76472858 energy(sigma->0) = -90.75612244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.3250230E-04 (-0.5296931E-06)
number of electron 49.9999829 magnetization
augmentation part 2.0568291 magnetization
Broyden mixing:
rms(total) = 0.19899E-03 rms(broyden)= 0.19887E-03
rms(prec ) = 0.25870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0216
7.8743 4.8826 2.8901 2.5589 2.0814 1.8371 1.0702 1.0702 1.1392 1.1392
0.9942 0.9942 0.9298 0.9298 0.9770 0.9770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.70205915
-Hartree energ DENC = -3113.50501199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01643701
PAW double counting = 5864.35624279 -5802.88380887
entropy T*S EENTRO = 0.01290848
eigenvalues EBANDS = -566.08582963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75185187 eV
energy without entropy = -90.76476035 energy(sigma->0) = -90.75615470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.6559071E-06 (-0.7568507E-07)
number of electron 49.9999829 magnetization
augmentation part 2.0568291 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1145.70205915
-Hartree energ DENC = -3113.50749953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01654500
PAW double counting = 5864.44756374 -5802.97515822
entropy T*S EENTRO = 0.01290972
eigenvalues EBANDS = -566.08342360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75185253 eV
energy without entropy = -90.76476225 energy(sigma->0) = -90.75615577
--------------------------------------------------------------------------------------------------------
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 -79.6575 2 -79.6756 3 -79.7421 4 -79.6199 5 -93.1370
6 -93.0001 7 -93.1967 8 -93.2720 9 -39.6398 10 -39.6648
11 -39.5654 12 -39.5500 13 -39.8525 14 -39.7010 15 -40.6423
16 -39.7572 17 -39.6477 18 -40.7670
E-fermi : -5.6435 XC(G=0): -2.5612 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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-16.754 20.558 0.054 0.028 -0.005 -0.068 -0.035 0.007
-0.042 0.054 -10.247 0.009 -0.044 12.657 -0.012 0.058
-0.022 0.028 0.009 -10.236 0.054 -0.012 12.643 -0.072
0.004 -0.005 -0.044 0.054 -10.344 0.058 -0.072 12.787
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total augmentation occupancy for first ion, spin component: 1
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0.150 0.138 2.276 -0.028 0.091 0.286 -0.014 0.060
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-0.005 -0.003 0.060 -0.073 0.420 0.017 -0.020 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 340.59148 1306.60088 -501.49243 -86.81493 -82.32732 -622.95934
Hartree 994.68010 1736.36004 382.46118 -62.60690 -61.10851 -414.95218
E(xc) -204.46882 -203.98134 -205.15020 -0.06916 0.02842 -0.46934
Local -1908.05183 -3601.51651 -475.75288 148.74045 143.40365 1021.53634
n-local 15.26364 14.19553 15.17353 0.67167 -0.80345 0.07507
augment 7.29857 7.02712 8.05129 -0.05461 0.07916 0.57082
Kinetic 742.15614 735.20725 766.03446 -1.54110 1.08465 17.07930
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9976662 1.4260183 -3.1419960 -1.6745818 0.3566000 0.8806584
in kB -8.0071474 2.2847342 -5.0340348 -2.6829770 0.5713365 1.4109709
external PRESSURE = -3.5854827 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
-----------------------------------------------------------------------------------------------
-.457E+02 0.193E+03 0.725E+02 0.474E+02 -.210E+03 -.814E+02 -.203E+01 0.172E+02 0.905E+01 0.996E-04 -.836E-03 -.275E-03
-.174E+03 -.616E+02 0.616E+02 0.185E+03 0.665E+02 -.597E+02 -.106E+02 -.503E+01 -.198E+01 -.253E-03 0.211E-03 -.135E-03
0.103E+03 0.682E+02 -.182E+03 -.104E+03 -.741E+02 0.199E+03 0.139E+01 0.586E+01 -.172E+02 -.126E-03 0.953E-05 0.213E-03
0.150E+03 -.119E+03 0.852E+02 -.168E+03 0.123E+03 -.103E+03 0.187E+02 -.423E+01 0.175E+02 -.115E-03 0.463E-03 -.257E-03
0.107E+03 0.149E+03 -.808E+01 -.109E+03 -.152E+03 0.828E+01 0.230E+01 0.274E+01 -.262E+00 0.302E-03 0.194E-03 0.680E-04
-.172E+03 0.775E+02 0.485E+02 0.175E+03 -.782E+02 -.492E+02 -.281E+01 0.555E+00 0.546E+00 -.268E-03 -.800E-03 0.226E-04
0.974E+02 -.912E+02 -.144E+03 -.973E+02 0.931E+02 0.146E+03 0.156E+00 -.191E+01 -.288E+01 0.981E-04 -.259E-03 -.881E-04
-.520E+02 -.157E+03 0.770E+02 0.567E+02 0.159E+03 -.798E+02 -.500E+01 -.160E+01 0.291E+01 -.526E-03 0.502E-03 0.173E-04
0.764E+01 0.410E+02 -.316E+02 -.755E+01 -.436E+02 0.337E+02 -.157E+00 0.246E+01 -.208E+01 0.151E-04 -.505E-04 0.124E-04
0.421E+02 0.201E+02 0.300E+02 -.444E+02 -.204E+02 -.321E+02 0.229E+01 0.322E+00 0.216E+01 0.127E-04 -.231E-04 -.981E-05
-.297E+02 0.172E+02 0.448E+02 0.309E+02 -.180E+02 -.478E+02 -.115E+01 0.708E+00 0.291E+01 0.190E-04 -.798E-04 -.659E-04
-.449E+02 0.142E+02 -.271E+02 0.472E+02 -.147E+02 0.294E+02 -.220E+01 0.474E+00 -.227E+01 0.218E-04 -.542E-04 0.318E-04
0.471E+02 -.158E+02 -.231E+02 -.502E+02 0.165E+02 0.237E+02 0.303E+01 -.576E+00 -.887E+00 0.814E-05 -.170E-05 0.505E-04
-.150E+02 -.258E+02 -.481E+02 0.170E+02 0.271E+02 0.503E+02 -.192E+01 -.140E+01 -.210E+01 -.558E-05 0.370E-04 0.319E-04
-.134E+02 -.343E+02 -.677E+01 0.173E+02 0.369E+02 0.785E+01 -.423E+01 -.217E+01 -.114E+01 -.198E-06 0.130E-04 -.381E-05
-.163E+01 -.249E+02 0.500E+02 0.111E+01 0.258E+02 -.530E+02 0.256E+00 -.101E+01 0.304E+01 -.110E-04 0.779E-04 -.273E-04
-.358E+02 -.379E+02 -.128E+02 0.374E+02 0.399E+02 0.143E+02 -.213E+01 -.183E+01 -.129E+01 -.748E-04 0.852E-04 -.163E-04
0.307E+02 -.257E+02 0.603E+01 -.348E+02 0.242E+02 -.697E+01 0.443E+01 0.207E+01 0.997E+00 0.308E-04 -.130E-04 0.628E-05
-----------------------------------------------------------------------------------------------
-.240E+00 -.127E+02 -.698E+01 0.114E-12 -.142E-12 0.693E-13 0.253E+00 0.127E+02 0.700E+01 -.770E-03 -.525E-03 -.425E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.76192 2.24329 4.86253 -0.367386 -0.051526 0.087242
5.70351 4.74852 4.54526 0.081685 -0.177153 -0.091854
3.05614 3.54286 6.55652 0.009803 -0.021107 0.127269
3.29333 5.76407 5.07255 0.757420 -0.090454 -0.053380
3.31704 2.19426 5.65799 0.169883 -0.120662 -0.065085
6.07299 3.16845 4.55058 0.291474 -0.158870 -0.103485
2.86069 5.17098 6.56424 0.238316 0.001924 -0.160111
4.84175 6.12472 4.46091 -0.324139 -0.159658 0.089449
3.37945 1.05947 6.60829 -0.070526 -0.086911 0.017087
2.23538 2.04457 4.64280 0.030957 0.001982 0.040770
6.60141 2.82912 3.20903 0.002498 -0.144341 -0.095423
7.09139 2.94491 5.60531 0.062581 -0.037967 0.080410
1.45126 5.45188 6.94386 -0.037625 0.092629 -0.288827
3.76869 5.81455 7.55047 0.074672 -0.118022 0.140565
3.91709 8.15466 5.22717 -0.410873 0.422131 -0.066750
4.69415 6.58492 3.05678 -0.260187 -0.060005 0.006082
5.81062 7.05309 5.13323 -0.577051 0.094652 0.275735
3.24403 7.83087 5.06304 0.328496 0.613358 0.060305
-----------------------------------------------------------------------------------
total drift: 0.012855 -0.019107 0.014242
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7518525285 eV
energy without entropy= -90.7647622526 energy(sigma->0) = -90.75615577
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.975 0.005 4.216
2 1.233 2.998 0.004 4.236
3 1.235 2.978 0.005 4.218
4 1.244 2.937 0.006 4.187
5 0.672 0.953 0.305 1.930
6 0.673 0.971 0.322 1.966
7 0.673 0.957 0.300 1.930
8 0.672 0.935 0.291 1.898
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.150 0.001 0.000 0.151
18 0.153 0.001 0.000 0.155
--------------------------------------------------
tot 9.17 15.71 1.24 26.12
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.831
User time (sec): 159.075
System time (sec): 0.756
Elapsed time (sec): 159.986
Maximum memory used (kb): 897148.
Average memory used (kb): N/A
Minor page faults: 143689
Major page faults: 0
Voluntary context switches: 2493