./iterations/neb0_image03_iter233_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 07:22:21
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 0.456 0.267 0.490- 6 1.64 5 1.64
2 0.534 0.495 0.368- 6 1.64 8 1.65
3 0.304 0.352 0.699- 5 1.64 7 1.65
4 0.312 0.618 0.632- 18 0.98 7 1.65
5 0.323 0.239 0.582- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.583 0.351 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.256 0.505 0.738- 14 1.48 13 1.49 3 1.65 4 1.65
8 0.564 0.657 0.361- 15 1.48 17 1.49 16 1.50 2 1.65
9 0.341 0.107 0.649- 5 1.49
10 0.207 0.240 0.490- 5 1.49
11 0.643 0.270 0.320- 6 1.49
12 0.683 0.376 0.538- 6 1.49
13 0.107 0.508 0.740- 7 1.49
14 0.317 0.537 0.870- 7 1.48
15 0.437 0.724 0.328- 8 1.48
16 0.666 0.685 0.255- 8 1.50
17 0.618 0.708 0.491- 8 1.49
18 0.261 0.634 0.551- 4 0.98
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)
0.455873760 0.267460140 0.489629470
0.533922930 0.495061530 0.368318250
0.303643610 0.352038380 0.699104560
0.311717950 0.617629740 0.632424160
0.323458400 0.238958730 0.582314150
0.583134150 0.351040350 0.429784580
0.255751800 0.504579180 0.738185910
0.564453390 0.657497160 0.361190030
0.341029640 0.107039860 0.648964130
0.206717250 0.239613790 0.489747010
0.642681440 0.269844700 0.320184790
0.682935070 0.375972500 0.537810640
0.106948190 0.507992710 0.739649370
0.316714310 0.537001390 0.869522710
0.436712100 0.723820020 0.327819890
0.665998580 0.684691880 0.254748970
0.617782690 0.708236240 0.490866400
0.260610940 0.634039760 0.550792620
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)
0.45587376 0.26746014 0.48962947
0.53392293 0.49506153 0.36831825
0.30364361 0.35203838 0.69910456
0.31171795 0.61762974 0.63242416
0.32345840 0.23895873 0.58231415
0.58313415 0.35104035 0.42978458
0.25575180 0.50457918 0.73818591
0.56445339 0.65749716 0.36119003
0.34102964 0.10703986 0.64896413
0.20671725 0.23961379 0.48974701
0.64268144 0.26984470 0.32018479
0.68293507 0.37597250 0.53781064
0.10694819 0.50799271 0.73964937
0.31671431 0.53700139 0.86952271
0.43671210 0.72382002 0.32781989
0.66599858 0.68469188 0.25474897
0.61778269 0.70823624 0.49086640
0.26061094 0.63403976 0.55079262
position of ions in cartesian coordinates (Angst):
4.55873760 2.67460140 4.89629470
5.33922930 4.95061530 3.68318250
3.03643610 3.52038380 6.99104560
3.11717950 6.17629740 6.32424160
3.23458400 2.38958730 5.82314150
5.83134150 3.51040350 4.29784580
2.55751800 5.04579180 7.38185910
5.64453390 6.57497160 3.61190030
3.41029640 1.07039860 6.48964130
2.06717250 2.39613790 4.89747010
6.42681440 2.69844700 3.20184790
6.82935070 3.75972500 5.37810640
1.06948190 5.07992710 7.39649370
3.16714310 5.37001390 8.69522710
4.36712100 7.23820020 3.27819890
6.65998580 6.84691880 2.54748970
6.17782690 7.08236240 4.90866400
2.60610940 6.34039760 5.50792620
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3633278E+03 (-0.1432476E+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 = 846.57955888
-Hartree energ DENC = -2641.20387983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78784241
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01079628
eigenvalues EBANDS = -274.57129955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.32783618 eV
energy without entropy = 363.31703989 energy(sigma->0) = 363.32423741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3619766E+03 (-0.3507640E+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 = 846.57955888
-Hartree energ DENC = -2641.20387983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78784241
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00505600
eigenvalues EBANDS = -636.54213671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.35125873 eV
energy without entropy = 1.34620273 energy(sigma->0) = 1.34957340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9728483E+02 (-0.9695328E+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 = 846.57955888
-Hartree energ DENC = -2641.20387983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78784241
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02277938
eigenvalues EBANDS = -733.84469468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.93357585 eV
energy without entropy = -95.95635523 energy(sigma->0) = -95.94116898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4364560E+01 (-0.4353036E+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 = 846.57955888
-Hartree energ DENC = -2641.20387983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78784241
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02619491
eigenvalues EBANDS = -738.21266976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29813541 eV
energy without entropy = -100.32433032 energy(sigma->0) = -100.30686705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8610107E-01 (-0.8606654E-01)
number of electron 50.0000005 magnetization
augmentation part 2.6719511 magnetization
Broyden mixing:
rms(total) = 0.22252E+01 rms(broyden)= 0.22242E+01
rms(prec ) = 0.27372E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.57955888
-Hartree energ DENC = -2641.20387983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78784241
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02594981
eigenvalues EBANDS = -738.29852573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38423648 eV
energy without entropy = -100.41018629 energy(sigma->0) = -100.39288641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8656215E+01 (-0.3119135E+01)
number of electron 50.0000007 magnetization
augmentation part 2.1086251 magnetization
Broyden mixing:
rms(total) = 0.11706E+01 rms(broyden)= 0.11702E+01
rms(prec ) = 0.13057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.57955888
-Hartree energ DENC = -2744.69617778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55988561
PAW double counting = 3109.36675831 -3047.78415945
entropy T*S EENTRO = 0.02461351
eigenvalues EBANDS = -631.41365171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72802144 eV
energy without entropy = -91.75263495 energy(sigma->0) = -91.73622594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8476347E+00 (-0.1791468E+00)
number of electron 50.0000008 magnetization
augmentation part 2.0235075 magnetization
Broyden mixing:
rms(total) = 0.48440E+00 rms(broyden)= 0.48433E+00
rms(prec ) = 0.59267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
1.1308 1.3957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.57955888
-Hartree energ DENC = -2771.12305668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66116485
PAW double counting = 4736.88156288 -4675.40961890
entropy T*S EENTRO = 0.02427663
eigenvalues EBANDS = -606.12942560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88038674 eV
energy without entropy = -90.90466338 energy(sigma->0) = -90.88847895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3949510E+00 (-0.5692404E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0454237 magnetization
Broyden mixing:
rms(total) = 0.16811E+00 rms(broyden)= 0.16809E+00
rms(prec ) = 0.23113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
2.1913 1.1024 1.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.57955888
-Hartree energ DENC = -2786.59798655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92761138
PAW double counting = 5461.17269435 -5399.70678730
entropy T*S EENTRO = 0.02404995
eigenvalues EBANDS = -591.51972764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48543573 eV
energy without entropy = -90.50948569 energy(sigma->0) = -90.49345238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9116247E-01 (-0.1306576E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0490820 magnetization
Broyden mixing:
rms(total) = 0.43792E-01 rms(broyden)= 0.43771E-01
rms(prec ) = 0.89028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5168
2.3847 1.1087 1.1087 1.4649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.57955888
-Hartree energ DENC = -2802.65755712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95340049
PAW double counting = 5762.47795774 -5701.06613665
entropy T*S EENTRO = 0.02346039
eigenvalues EBANDS = -576.34010819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39427326 eV
energy without entropy = -90.41773365 energy(sigma->0) = -90.40209339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6903458E-02 (-0.4852942E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0386806 magnetization
Broyden mixing:
rms(total) = 0.33812E-01 rms(broyden)= 0.33798E-01
rms(prec ) = 0.58625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5057
2.1772 2.1772 0.9219 1.1262 1.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.57955888
-Hartree energ DENC = -2811.21540875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31978617
PAW double counting = 5801.43732260 -5740.04024717
entropy T*S EENTRO = 0.02276199
eigenvalues EBANDS = -568.12629471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38736980 eV
energy without entropy = -90.41013179 energy(sigma->0) = -90.39495713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4436910E-02 (-0.8913647E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0427902 magnetization
Broyden mixing:
rms(total) = 0.11909E-01 rms(broyden)= 0.11902E-01
rms(prec ) = 0.33709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
2.6431 2.1343 1.0523 1.0523 1.1436 1.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.57955888
-Hartree energ DENC = -2812.13274801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25550081
PAW double counting = 5744.30973729 -5682.87677354
entropy T*S EENTRO = 0.02295796
eigenvalues EBANDS = -567.18519129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39180671 eV
energy without entropy = -90.41476467 energy(sigma->0) = -90.39945937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2961919E-02 (-0.5064215E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0438396 magnetization
Broyden mixing:
rms(total) = 0.11897E-01 rms(broyden)= 0.11893E-01
rms(prec ) = 0.23627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5769
2.7617 2.7617 1.1966 1.1966 0.9712 1.0752 1.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.57955888
-Hartree energ DENC = -2815.09663584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35369369
PAW double counting = 5750.07826034 -5688.63815683
entropy T*S EENTRO = 0.02269121
eigenvalues EBANDS = -564.32933129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39476863 eV
energy without entropy = -90.41745985 energy(sigma->0) = -90.40233237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.4275252E-02 (-0.1901954E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0435147 magnetization
Broyden mixing:
rms(total) = 0.88609E-02 rms(broyden)= 0.88587E-02
rms(prec ) = 0.14891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6564
3.4473 2.2837 2.2837 0.9304 1.0993 1.0993 1.0536 1.0536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.57955888
-Hartree energ DENC = -2816.38306204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34446571
PAW double counting = 5729.88763032 -5668.43849505
entropy T*S EENTRO = 0.02223454
eigenvalues EBANDS = -563.04652744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39904388 eV
energy without entropy = -90.42127843 energy(sigma->0) = -90.40645540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2934945E-02 (-0.1047008E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0420802 magnetization
Broyden mixing:
rms(total) = 0.56518E-02 rms(broyden)= 0.56503E-02
rms(prec ) = 0.89705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7347
4.3382 2.4569 2.4569 1.1715 1.1715 1.0791 0.9090 1.0145 1.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.57955888
-Hartree energ DENC = -2817.64432482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38861211
PAW double counting = 5746.27886670 -5684.83110063
entropy T*S EENTRO = 0.02210528
eigenvalues EBANDS = -561.83084755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40197883 eV
energy without entropy = -90.42408411 energy(sigma->0) = -90.40934726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2285258E-02 (-0.4235638E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0418386 magnetization
Broyden mixing:
rms(total) = 0.26134E-02 rms(broyden)= 0.26118E-02
rms(prec ) = 0.47362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8715
5.6918 2.7070 2.2314 1.7963 1.0582 1.0582 1.1316 1.1316 0.9356 0.9731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.57955888
-Hartree energ DENC = -2818.01133870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38964607
PAW double counting = 5742.69538035 -5681.24854902
entropy T*S EENTRO = 0.02211706
eigenvalues EBANDS = -561.46622992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40426409 eV
energy without entropy = -90.42638115 energy(sigma->0) = -90.41163644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1395496E-02 (-0.2398267E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0427228 magnetization
Broyden mixing:
rms(total) = 0.21386E-02 rms(broyden)= 0.21374E-02
rms(prec ) = 0.33013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8929
5.8141 2.9458 2.5885 1.5900 1.5900 1.0766 1.0766 1.1445 1.1445 0.9256
0.9256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.57955888
-Hartree energ DENC = -2817.95680104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37768137
PAW double counting = 5739.73946226 -5678.29095616
entropy T*S EENTRO = 0.02211945
eigenvalues EBANDS = -561.51187554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40565958 eV
energy without entropy = -90.42777904 energy(sigma->0) = -90.41303274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.8078171E-03 (-0.1219048E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0424395 magnetization
Broyden mixing:
rms(total) = 0.96781E-03 rms(broyden)= 0.96687E-03
rms(prec ) = 0.14888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9262
6.3351 3.1609 2.4734 2.0349 1.8711 1.0699 1.0699 1.1433 1.1433 1.0356
0.8885 0.8885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.57955888
-Hartree energ DENC = -2818.03001791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37925123
PAW double counting = 5742.65847399 -5681.21099913
entropy T*S EENTRO = 0.02205644
eigenvalues EBANDS = -561.43994209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40646740 eV
energy without entropy = -90.42852384 energy(sigma->0) = -90.41381955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2929040E-03 (-0.4997255E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0423482 magnetization
Broyden mixing:
rms(total) = 0.10247E-02 rms(broyden)= 0.10243E-02
rms(prec ) = 0.13364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9577
7.0580 3.7879 2.5817 2.1619 1.4670 1.0785 1.0785 1.1382 1.1382 0.9406
0.9406 1.0395 1.0395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.57955888
-Hartree energ DENC = -2817.98587419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37605212
PAW double counting = 5742.29833133 -5680.85086352
entropy T*S EENTRO = 0.02202307
eigenvalues EBANDS = -561.48113920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40676031 eV
energy without entropy = -90.42878338 energy(sigma->0) = -90.41410133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.5616338E-04 (-0.6898091E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0424032 magnetization
Broyden mixing:
rms(total) = 0.50173E-03 rms(broyden)= 0.50161E-03
rms(prec ) = 0.70053E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9756
7.2194 4.0191 2.5326 2.3005 1.4305 1.4305 1.0798 1.0798 1.4249 1.1366
1.1366 1.0410 0.9133 0.9133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.57955888
-Hartree energ DENC = -2817.97366919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37530697
PAW double counting = 5742.03610414 -5680.58847633
entropy T*S EENTRO = 0.02203569
eigenvalues EBANDS = -561.49282783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40681647 eV
energy without entropy = -90.42885216 energy(sigma->0) = -90.41416170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.7630644E-04 (-0.2334052E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0425994 magnetization
Broyden mixing:
rms(total) = 0.61097E-03 rms(broyden)= 0.61029E-03
rms(prec ) = 0.79039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0153
7.6408 4.5869 2.7833 2.4544 1.9697 1.1145 1.1145 1.2206 1.2206 1.1243
1.1243 1.0289 1.0289 0.9093 0.9093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.57955888
-Hartree energ DENC = -2817.94949496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37413474
PAW double counting = 5741.49775925 -5680.04987864
entropy T*S EENTRO = 0.02206004
eigenvalues EBANDS = -561.51618327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40689278 eV
energy without entropy = -90.42895282 energy(sigma->0) = -90.41424612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2856598E-04 (-0.4433445E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0425319 magnetization
Broyden mixing:
rms(total) = 0.33359E-03 rms(broyden)= 0.33354E-03
rms(prec ) = 0.42456E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9636
7.7464 4.6767 2.8301 2.3987 2.0834 1.4496 1.0557 1.0557 1.0044 1.0044
1.1560 1.1560 0.9985 0.9985 0.9019 0.9019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.57955888
-Hartree energ DENC = -2817.96175675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37511650
PAW double counting = 5741.97415251 -5680.52655144
entropy T*S EENTRO = 0.02204547
eigenvalues EBANDS = -561.50463770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40692134 eV
energy without entropy = -90.42896681 energy(sigma->0) = -90.41426983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5375748E-05 (-0.2111313E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0425319 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.57955888
-Hartree energ DENC = -2817.96193638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37513266
PAW double counting = 5741.98006429 -5680.53246163
entropy T*S EENTRO = 0.02203819
eigenvalues EBANDS = -561.50447393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40692672 eV
energy without entropy = -90.42896491 energy(sigma->0) = -90.41427278
--------------------------------------------------------------------------------------------------------
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 -79.6737 2 -79.5940 3 -79.6224 4 -79.6968 5 -93.0907
6 -93.0675 7 -92.9535 8 -92.7014 9 -39.6215 10 -39.6050
11 -39.5739 12 -39.6003 13 -39.5649 14 -39.6097 15 -39.8012
16 -39.6122 17 -39.6268 18 -43.9726
E-fermi : -5.7567 XC(G=0): -2.6703 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2265 2.00000
2 -23.9703 2.00000
3 -23.6176 2.00000
4 -23.3057 2.00000
5 -14.0900 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -93.05867 871.63998 67.99614 56.53484 -131.72703 -594.38459
Hartree 676.41182 1334.08716 807.46685 24.64492 -66.21511 -444.70898
E(xc) -204.30614 -203.62131 -204.18379 0.09726 -0.18996 -0.21140
Local -1170.44418 -2767.37435 -1452.68929 -78.32730 188.44452 1035.48911
n-local 16.11222 16.27225 17.14881 -0.25379 -0.30669 0.62125
augment 7.79898 6.99811 6.98937 -0.05664 0.47876 -0.19683
Kinetic 756.96256 731.61746 746.47001 -2.73657 9.40424 3.30551
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9903636 -2.8476568 -3.2688483 -0.0972886 -0.1112718 -0.0859326
in kB -4.7910927 -4.5624511 -5.2372747 -0.1558736 -0.1782771 -0.1376793
external PRESSURE = -4.8636062 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
-----------------------------------------------------------------------------------------------
-.340E+02 0.151E+03 0.555E+02 0.346E+02 -.162E+03 -.621E+02 -.533E+00 0.113E+02 0.659E+01 0.100E-03 -.275E-03 0.112E-03
-.151E+02 -.424E+02 0.126E+03 -.533E+00 0.391E+02 -.137E+03 0.157E+02 0.331E+01 0.109E+02 0.409E-03 0.293E-03 0.317E-03
0.462E+02 0.824E+02 -.152E+03 -.406E+02 -.895E+02 0.168E+03 -.555E+01 0.707E+01 -.158E+02 -.299E-03 -.813E-04 0.532E-03
-.602E+01 -.177E+03 -.179E+02 0.379E+02 0.193E+03 0.306E+02 -.319E+02 -.159E+02 -.132E+02 0.622E-05 0.632E-03 0.220E-03
0.930E+02 0.145E+03 0.436E+01 -.956E+02 -.148E+03 -.492E+01 0.266E+01 0.253E+01 0.433E+00 -.318E-03 0.282E-03 0.728E-03
-.154E+03 0.657E+02 0.300E+02 0.158E+03 -.664E+02 -.300E+02 -.405E+01 0.757E+00 -.233E-02 0.489E-03 -.489E-03 0.179E-03
0.948E+02 -.472E+02 -.137E+03 -.970E+02 0.490E+02 0.138E+03 0.209E+01 -.201E+01 -.158E+01 -.315E-04 -.450E-03 0.230E-04
-.495E+02 -.141E+03 0.442E+02 0.503E+02 0.144E+03 -.442E+02 -.575E+00 -.352E+01 -.173E-01 0.222E-04 0.780E-03 0.116E-04
0.291E+01 0.456E+02 -.205E+02 -.254E+01 -.483E+02 0.219E+02 -.382E+00 0.283E+01 -.143E+01 -.699E-04 -.899E-04 0.478E-04
0.436E+02 0.161E+02 0.277E+02 -.461E+02 -.161E+02 -.296E+02 0.244E+01 -.814E-03 0.197E+01 -.878E-04 -.902E-05 0.260E-04
-.296E+02 0.288E+02 0.347E+02 0.308E+02 -.305E+02 -.371E+02 -.127E+01 0.173E+01 0.234E+01 0.675E-04 -.784E-04 0.209E-04
-.441E+02 0.142E+01 -.272E+02 0.462E+02 -.915E+00 0.295E+02 -.210E+01 -.515E+00 -.227E+01 0.738E-04 -.233E-04 0.188E-04
0.495E+02 -.624E+01 -.137E+02 -.527E+02 0.629E+01 0.138E+02 0.314E+01 -.743E-01 -.426E-01 -.364E-04 0.611E-05 0.317E-04
-.765E+01 -.140E+02 -.470E+02 0.897E+01 0.147E+02 0.498E+02 -.133E+01 -.703E+00 -.286E+01 -.375E-04 0.270E-04 0.285E-04
0.245E+02 -.301E+02 0.195E+02 -.274E+02 0.317E+02 -.202E+02 0.274E+01 -.143E+01 0.732E+00 -.121E-04 0.953E-04 0.252E-04
-.290E+02 -.185E+02 0.297E+02 0.310E+02 0.191E+02 -.319E+02 -.209E+01 -.561E+00 0.219E+01 -.431E-06 0.785E-04 -.244E-04
-.239E+02 -.273E+02 -.241E+02 0.250E+02 0.284E+02 0.268E+02 -.110E+01 -.106E+01 -.272E+01 -.445E-04 0.685E-04 -.533E-05
0.565E+02 -.353E+02 0.754E+02 -.604E+02 0.368E+02 -.819E+02 0.407E+01 -.156E+01 0.683E+01 -.514E-04 0.757E-04 -.666E-06
-----------------------------------------------------------------------------------------------
0.181E+02 -.222E+01 0.790E+01 0.426E-13 0.497E-13 0.568E-13 -.181E+02 0.222E+01 -.791E+01 0.180E-03 0.842E-03 0.229E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.55874 2.67460 4.89629 0.031912 0.023220 0.062759
5.33923 4.95062 3.68318 0.046360 0.003144 0.015174
3.03644 3.52038 6.99105 0.041019 -0.021857 -0.008784
3.11718 6.17630 6.32424 -0.028951 0.267212 -0.477022
3.23458 2.38959 5.82314 0.078756 -0.065640 -0.131488
5.83134 3.51040 4.29785 0.035758 0.018372 -0.028929
2.55752 5.04579 7.38186 -0.095373 -0.157044 0.172023
5.64453 6.57497 3.61190 0.214396 -0.211937 0.027508
3.41030 1.07040 6.48964 -0.006517 0.060863 -0.009851
2.06717 2.39614 4.89747 -0.066066 -0.004449 0.037409
6.42681 2.69845 3.20185 -0.050914 0.006891 0.011850
6.82935 3.75973 5.37811 -0.021762 -0.008011 0.045695
1.06948 5.07993 7.39649 -0.062964 -0.024453 0.042964
3.16714 5.37001 8.69523 -0.014449 0.010650 -0.030978
4.36712 7.23820 3.27820 -0.182453 0.156350 -0.045733
6.65999 6.84692 2.54749 -0.070189 0.003282 -0.003952
6.17783 7.08236 4.90866 -0.022948 -0.004497 0.029682
2.60611 6.34040 5.50793 0.174385 -0.052097 0.291672
-----------------------------------------------------------------------------------
total drift: 0.004343 -0.001760 -0.006941
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4069267170 eV
energy without entropy= -90.4289649107 energy(sigma->0) = -90.41427278
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.983 0.004 4.219
2 1.235 2.971 0.005 4.210
3 1.236 2.976 0.005 4.217
4 1.245 2.945 0.010 4.201
5 0.670 0.956 0.310 1.936
6 0.668 0.958 0.311 1.937
7 0.675 0.966 0.304 1.945
8 0.688 0.979 0.201 1.868
9 0.152 0.001 0.000 0.152
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 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.153
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 159.461
User time (sec): 158.593
System time (sec): 0.868
Elapsed time (sec): 159.588
Maximum memory used (kb): 892580.
Average memory used (kb): N/A
Minor page faults: 167425
Major page faults: 0
Voluntary context switches: 2690