iterations/neb0_image03_iter26_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:40:35
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 0.470 0.232 0.480- 5 1.64 6 1.65
2 0.539 0.478 0.384- 6 1.66 8 1.66
3 0.333 0.376 0.660- 5 1.63 7 1.65
4 0.311 0.631 0.587- 18 0.95 7 1.69
5 0.332 0.241 0.568- 10 1.49 9 1.50 3 1.63 1 1.64
6 0.595 0.330 0.434- 11 1.51 12 1.51 1 1.65 2 1.66
7 0.274 0.522 0.710- 13 1.47 14 1.47 3 1.65 4 1.69
8 0.521 0.643 0.390- 17 1.46 16 1.48 15 1.49 2 1.66
9 0.326 0.119 0.655- 5 1.50
10 0.215 0.242 0.475- 5 1.49
11 0.666 0.247 0.329- 6 1.51
12 0.689 0.337 0.552- 6 1.51
13 0.128 0.509 0.719- 7 1.47
14 0.341 0.551 0.837- 7 1.47
15 0.389 0.710 0.376- 8 1.49
16 0.590 0.697 0.270- 8 1.48
17 0.574 0.682 0.520- 8 1.46
18 0.318 0.726 0.587- 4 0.95
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)
0.469934180 0.232265550 0.479533300
0.539039510 0.477792970 0.383540630
0.332586470 0.375908860 0.659580980
0.310688590 0.631157140 0.586608840
0.331670230 0.241059450 0.568072970
0.595060920 0.330060460 0.433624650
0.273810480 0.521879240 0.709942440
0.520620300 0.642869110 0.389618050
0.326232470 0.118973660 0.655077010
0.214923790 0.242440460 0.474813400
0.666373770 0.247422140 0.329059360
0.689382290 0.337132230 0.551794220
0.128125910 0.508515990 0.719492080
0.341183060 0.551002910 0.837060270
0.388813260 0.710151910 0.375959830
0.589516370 0.696519200 0.270047240
0.574281230 0.681518750 0.520180700
0.317843310 0.725847940 0.587052030
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)
0.46993418 0.23226555 0.47953330
0.53903951 0.47779297 0.38354063
0.33258647 0.37590886 0.65958098
0.31068859 0.63115714 0.58660884
0.33167023 0.24105945 0.56807297
0.59506092 0.33006046 0.43362465
0.27381048 0.52187924 0.70994244
0.52062030 0.64286911 0.38961805
0.32623247 0.11897366 0.65507701
0.21492379 0.24244046 0.47481340
0.66637377 0.24742214 0.32905936
0.68938229 0.33713223 0.55179422
0.12812591 0.50851599 0.71949208
0.34118306 0.55100291 0.83706027
0.38881326 0.71015191 0.37595983
0.58951637 0.69651920 0.27004724
0.57428123 0.68151875 0.52018070
0.31784331 0.72584794 0.58705203
position of ions in cartesian coordinates (Angst):
4.69934180 2.32265550 4.79533300
5.39039510 4.77792970 3.83540630
3.32586470 3.75908860 6.59580980
3.10688590 6.31157140 5.86608840
3.31670230 2.41059450 5.68072970
5.95060920 3.30060460 4.33624650
2.73810480 5.21879240 7.09942440
5.20620300 6.42869110 3.89618050
3.26232470 1.18973660 6.55077010
2.14923790 2.42440460 4.74813400
6.66373770 2.47422140 3.29059360
6.89382290 3.37132230 5.51794220
1.28125910 5.08515990 7.19492080
3.41183060 5.51002910 8.37060270
3.88813260 7.10151910 3.75959830
5.89516370 6.96519200 2.70047240
5.74281230 6.81518750 5.20180700
3.17843310 7.25847940 5.87052030
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3661183E+03 (-0.1431325E+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 = 955.98358869
-Hartree energ DENC = -2751.77529596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92190981
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00980664
eigenvalues EBANDS = -270.72689481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.11831908 eV
energy without entropy = 366.12812571 energy(sigma->0) = 366.12158796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3618090E+03 (-0.3486986E+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 = 955.98358869
-Hartree energ DENC = -2751.77529596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92190981
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00263633
eigenvalues EBANDS = -632.54831060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.30934626 eV
energy without entropy = 4.30670993 energy(sigma->0) = 4.30846748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9961492E+02 (-0.9927973E+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 = 955.98358869
-Hartree energ DENC = -2751.77529596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92190981
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01551096
eigenvalues EBANDS = -732.17610617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.30557468 eV
energy without entropy = -95.32108565 energy(sigma->0) = -95.31074500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4460237E+01 (-0.4448227E+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 = 955.98358869
-Hartree energ DENC = -2751.77529596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92190981
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02004193
eigenvalues EBANDS = -736.64087405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.76581159 eV
energy without entropy = -99.78585352 energy(sigma->0) = -99.77249223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8537672E-01 (-0.8532651E-01)
number of electron 50.0000141 magnetization
augmentation part 2.6822341 magnetization
Broyden mixing:
rms(total) = 0.22069E+01 rms(broyden)= 0.22058E+01
rms(prec ) = 0.27232E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 955.98358869
-Hartree energ DENC = -2751.77529596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92190981
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01964370
eigenvalues EBANDS = -736.72585254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.85118831 eV
energy without entropy = -99.87083201 energy(sigma->0) = -99.85773621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8631963E+01 (-0.3087636E+01)
number of electron 50.0000119 magnetization
augmentation part 2.1182585 magnetization
Broyden mixing:
rms(total) = 0.11510E+01 rms(broyden)= 0.11506E+01
rms(prec ) = 0.12880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1631
1.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 955.98358869
-Hartree energ DENC = -2854.70010550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62933955
PAW double counting = 3069.67462877 -3008.08661536
entropy T*S EENTRO = 0.02420631
eigenvalues EBANDS = -630.37941918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21922553 eV
energy without entropy = -91.24343184 energy(sigma->0) = -91.22729430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8351184E+00 (-0.1801265E+00)
number of electron 50.0000118 magnetization
augmentation part 2.0303727 magnetization
Broyden mixing:
rms(total) = 0.48203E+00 rms(broyden)= 0.48197E+00
rms(prec ) = 0.59297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
1.1475 1.3801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 955.98358869
-Hartree energ DENC = -2880.69944620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68434240
PAW double counting = 4632.91742393 -4571.44717774
entropy T*S EENTRO = 0.02120838
eigenvalues EBANDS = -605.47919776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38410711 eV
energy without entropy = -90.40531549 energy(sigma->0) = -90.39117657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4062788E+00 (-0.5962234E-01)
number of electron 50.0000118 magnetization
augmentation part 2.0541596 magnetization
Broyden mixing:
rms(total) = 0.16468E+00 rms(broyden)= 0.16466E+00
rms(prec ) = 0.23055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4600
2.1717 1.1041 1.1041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 955.98358869
-Hartree energ DENC = -2895.92207157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92527863
PAW double counting = 5321.14644134 -5259.67999789
entropy T*S EENTRO = 0.01865653
eigenvalues EBANDS = -591.08487518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97782826 eV
energy without entropy = -89.99648479 energy(sigma->0) = -89.98404710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9436206E-01 (-0.1385108E-01)
number of electron 50.0000117 magnetization
augmentation part 2.0564328 magnetization
Broyden mixing:
rms(total) = 0.44377E-01 rms(broyden)= 0.44354E-01
rms(prec ) = 0.91470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
2.3626 1.1024 1.1024 1.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 955.98358869
-Hartree energ DENC = -2912.25492133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94793315
PAW double counting = 5591.20348617 -5529.79648995
entropy T*S EENTRO = 0.01812196
eigenvalues EBANDS = -575.62033608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88346620 eV
energy without entropy = -89.90158817 energy(sigma->0) = -89.88950686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9019384E-02 (-0.5016119E-02)
number of electron 50.0000117 magnetization
augmentation part 2.0458509 magnetization
Broyden mixing:
rms(total) = 0.33563E-01 rms(broyden)= 0.33549E-01
rms(prec ) = 0.58659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5528
2.2887 2.2887 0.9285 1.1291 1.1291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 955.98358869
-Hartree energ DENC = -2921.41095482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33092310
PAW double counting = 5626.37260355 -5564.98031945
entropy T*S EENTRO = 0.01776028
eigenvalues EBANDS = -566.82319937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87444682 eV
energy without entropy = -89.89220710 energy(sigma->0) = -89.88036691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3712948E-02 (-0.9035476E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0502609 magnetization
Broyden mixing:
rms(total) = 0.12175E-01 rms(broyden)= 0.12172E-01
rms(prec ) = 0.32929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5669
2.6356 2.1322 0.9578 1.3367 1.1696 1.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 955.98358869
-Hartree energ DENC = -2922.65936660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26992191
PAW double counting = 5566.58663898 -5505.15605940
entropy T*S EENTRO = 0.01749238
eigenvalues EBANDS = -565.55552691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87815977 eV
energy without entropy = -89.89565214 energy(sigma->0) = -89.88399056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3046659E-02 (-0.5663778E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0525620 magnetization
Broyden mixing:
rms(total) = 0.13770E-01 rms(broyden)= 0.13765E-01
rms(prec ) = 0.24388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5433
2.6696 2.6696 0.9481 1.1711 1.1711 1.0869 1.0869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 955.98358869
-Hartree energ DENC = -2925.52574732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35504603
PAW double counting = 5568.57743018 -5507.13623758
entropy T*S EENTRO = 0.01727387
eigenvalues EBANDS = -562.78771148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88120643 eV
energy without entropy = -89.89848029 energy(sigma->0) = -89.88696438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2799871E-02 (-0.2277218E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0502552 magnetization
Broyden mixing:
rms(total) = 0.76007E-02 rms(broyden)= 0.75981E-02
rms(prec ) = 0.15323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7097
3.7836 2.4418 2.2346 0.9340 1.0827 1.0827 1.0590 1.0590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 955.98358869
-Hartree energ DENC = -2926.57002599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35626376
PAW double counting = 5559.95972135 -5498.51755188
entropy T*S EENTRO = 0.01710427
eigenvalues EBANDS = -561.74825770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88400630 eV
energy without entropy = -89.90111057 energy(sigma->0) = -89.88970772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3658350E-02 (-0.1325034E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0493962 magnetization
Broyden mixing:
rms(total) = 0.62385E-02 rms(broyden)= 0.62369E-02
rms(prec ) = 0.95349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7134
4.4148 2.4414 2.4414 1.1483 1.1483 1.0842 0.8683 0.9368 0.9368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 955.98358869
-Hartree energ DENC = -2928.13203959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39385110
PAW double counting = 5571.28710496 -5509.84325692
entropy T*S EENTRO = 0.01690438
eigenvalues EBANDS = -560.22896844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.88766465 eV
energy without entropy = -89.90456902 energy(sigma->0) = -89.89329944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2405740E-02 (-0.3333572E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0489134 magnetization
Broyden mixing:
rms(total) = 0.44919E-02 rms(broyden)= 0.44913E-02
rms(prec ) = 0.66229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8021
5.4185 2.6488 2.2811 1.5281 1.0763 1.0763 1.1075 1.1075 0.8882 0.8882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 955.98358869
-Hartree energ DENC = -2928.48012353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39734236
PAW double counting = 5570.08539605 -5508.64353416
entropy T*S EENTRO = 0.01683818
eigenvalues EBANDS = -559.88472915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89007039 eV
energy without entropy = -89.90690856 energy(sigma->0) = -89.89568311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1448536E-02 (-0.6530331E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0505908 magnetization
Broyden mixing:
rms(total) = 0.32154E-02 rms(broyden)= 0.32115E-02
rms(prec ) = 0.45182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8882
6.1091 2.9651 2.5390 1.7348 1.0813 1.0813 1.1465 1.1465 1.1009 0.9590
0.9068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 955.98358869
-Hartree energ DENC = -2928.34792469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38021107
PAW double counting = 5564.22257363 -5502.77733853
entropy T*S EENTRO = 0.01685041
eigenvalues EBANDS = -560.00463068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89151892 eV
energy without entropy = -89.90836933 energy(sigma->0) = -89.89713573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.8245590E-03 (-0.1435136E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0503616 magnetization
Broyden mixing:
rms(total) = 0.16441E-02 rms(broyden)= 0.16437E-02
rms(prec ) = 0.21329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8784
6.4166 3.1366 2.4814 2.0252 1.0863 1.0863 1.3347 1.1462 1.1462 0.9360
0.8723 0.8723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 955.98358869
-Hartree energ DENC = -2928.43263784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38193063
PAW double counting = 5567.34984851 -5505.90590855
entropy T*S EENTRO = 0.01684352
eigenvalues EBANDS = -559.92115963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89234348 eV
energy without entropy = -89.90918700 energy(sigma->0) = -89.89795799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.3223319E-03 (-0.4873889E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0504267 magnetization
Broyden mixing:
rms(total) = 0.89930E-03 rms(broyden)= 0.89887E-03
rms(prec ) = 0.12053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9921
7.1724 3.7609 2.5119 2.5119 1.7104 1.0666 1.0666 1.1209 1.1209 1.0259
1.0259 0.9018 0.9018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 955.98358869
-Hartree energ DENC = -2928.36911342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37775123
PAW double counting = 5567.00152859 -5505.55699743
entropy T*S EENTRO = 0.01681493
eigenvalues EBANDS = -559.98138959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89266581 eV
energy without entropy = -89.90948074 energy(sigma->0) = -89.89827079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 533
total energy-change (2. order) :-0.1718617E-03 (-0.2364830E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0502163 magnetization
Broyden mixing:
rms(total) = 0.42743E-03 rms(broyden)= 0.42711E-03
rms(prec ) = 0.56144E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9495
7.4036 4.0881 2.6265 2.3089 1.7019 1.0705 1.0705 1.1364 1.1364 1.0680
1.0680 0.9186 0.8972 0.7983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 955.98358869
-Hartree energ DENC = -2928.37880805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37873178
PAW double counting = 5568.66020307 -5507.21612982
entropy T*S EENTRO = 0.01680170
eigenvalues EBANDS = -559.97237624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89283768 eV
energy without entropy = -89.90963938 energy(sigma->0) = -89.89843824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2617566E-04 (-0.5188513E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0501221 magnetization
Broyden mixing:
rms(total) = 0.51113E-03 rms(broyden)= 0.51101E-03
rms(prec ) = 0.65032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9745
7.6139 4.1301 2.5471 2.1586 1.9750 1.9750 1.0811 1.0811 1.1238 1.1238
1.0872 1.0872 0.8822 0.8822 0.8686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 955.98358869
-Hartree energ DENC = -2928.38964899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37942789
PAW double counting = 5568.81111473 -5507.36720243
entropy T*S EENTRO = 0.01680709
eigenvalues EBANDS = -559.96210202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89286385 eV
energy without entropy = -89.90967094 energy(sigma->0) = -89.89846621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5144148E-04 (-0.7667894E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0501054 magnetization
Broyden mixing:
rms(total) = 0.25056E-03 rms(broyden)= 0.25046E-03
rms(prec ) = 0.32286E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9860
7.7952 4.6119 2.9446 2.5153 2.1195 1.5650 1.0702 1.0702 1.1267 1.1267
1.1200 1.1200 0.9038 0.9038 0.8913 0.8913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 955.98358869
-Hartree energ DENC = -2928.38445565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37931380
PAW double counting = 5568.19039859 -5506.74639112
entropy T*S EENTRO = 0.01681116
eigenvalues EBANDS = -559.96733196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89291529 eV
energy without entropy = -89.90972646 energy(sigma->0) = -89.89851901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.8206722E-05 (-0.3908992E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0501054 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 955.98358869
-Hartree energ DENC = -2928.37633596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37891217
PAW double counting = 5568.15538090 -5506.71122489
entropy T*S EENTRO = 0.01680201
eigenvalues EBANDS = -559.97519761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89292350 eV
energy without entropy = -89.90972551 energy(sigma->0) = -89.89852417
--------------------------------------------------------------------------------------------------------
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 -79.5029 2 -79.5828 3 -79.7260 4 -79.7239 5 -93.0707
6 -93.1191 7 -93.2474 8 -92.5538 9 -39.6044 10 -39.5385
11 -39.4641 12 -39.4042 13 -39.8459 14 -39.9773 15 -39.4542
16 -39.3246 17 -39.6150 18 -44.3764
E-fermi : -5.6033 XC(G=0): -2.6359 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.648 -16.721 -0.050 -0.021 0.009 0.062 0.026 -0.011
-16.721 20.514 0.063 0.027 -0.011 -0.080 -0.033 0.014
-0.050 0.063 -10.219 0.013 -0.037 12.618 -0.017 0.049
-0.021 0.027 0.013 -10.217 0.061 -0.017 12.615 -0.082
0.009 -0.011 -0.037 0.061 -10.301 0.049 -0.082 12.727
0.062 -0.080 12.618 -0.017 0.049 -15.499 0.023 -0.066
0.026 -0.033 -0.017 12.615 -0.082 0.023 -15.495 0.110
-0.011 0.014 0.049 -0.082 12.727 -0.066 0.110 -15.646
total augmentation occupancy for first ion, spin component: 1
2.998 0.566 0.170 0.072 -0.028 0.069 0.029 -0.011
0.566 0.140 0.162 0.067 -0.028 0.032 0.013 -0.005
0.170 0.162 2.270 -0.022 0.068 0.287 -0.017 0.050
0.072 0.067 -0.022 2.282 -0.119 -0.017 0.286 -0.084
-0.028 -0.028 0.068 -0.119 2.441 0.050 -0.084 0.400
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0.029 0.013 -0.017 0.286 -0.084 -0.005 0.042 -0.023
-0.011 -0.005 0.050 -0.084 0.400 0.014 -0.023 0.074
------------------------ 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 -85.54143 1190.15569 -148.63280 -88.50363 -53.83625 -640.50533
Hartree 705.33505 1552.47160 670.57373 -60.87255 -36.91117 -461.04452
E(xc) -204.34737 -203.05070 -204.32554 -0.00949 -0.08827 -0.45060
Local -1213.99713 -3276.45694 -1118.30616 149.44914 90.51492 1088.83250
n-local 15.80647 14.77882 15.63246 -1.69801 -0.12460 0.96892
augment 8.22908 5.61360 8.30444 0.16719 0.08758 0.42892
Kinetic 765.05788 702.65969 766.48572 3.75218 2.28450 11.08407
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9243948 -6.2951749 -2.7350975 2.2848247 1.9267049 -0.6860338
in kB -3.0832217 -10.0859865 -4.3821112 3.6606943 3.0869229 -1.0991478
external PRESSURE = -5.8504398 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
-----------------------------------------------------------------------------------------------
-.401E+02 0.192E+03 0.627E+02 0.436E+02 -.212E+03 -.713E+02 -.360E+01 0.204E+02 0.853E+01 0.183E-03 -.556E-03 -.166E-03
-.601E+02 -.382E+02 0.137E+03 0.538E+02 0.351E+02 -.147E+03 0.627E+01 0.250E+01 0.108E+02 0.358E-03 0.701E-03 0.216E-03
0.330E+02 0.534E+02 -.144E+03 -.214E+02 -.544E+02 0.153E+03 -.117E+02 0.150E+01 -.864E+01 0.164E-03 -.174E-03 -.192E-03
0.717E+02 -.127E+03 0.190E+02 -.686E+02 0.103E+03 -.429E+02 -.340E+01 0.211E+02 0.246E+02 0.292E-03 0.166E-03 -.101E-02
0.116E+03 0.139E+03 -.120E+02 -.119E+03 -.141E+03 0.112E+02 0.240E+01 0.159E+01 0.519E+00 -.135E-03 -.325E-04 0.150E-03
-.166E+03 0.538E+02 0.363E+02 0.169E+03 -.569E+02 -.347E+02 -.356E+01 0.301E+01 -.144E+01 0.582E-03 -.943E-03 0.220E-03
0.917E+02 -.534E+02 -.149E+03 -.943E+02 0.536E+02 0.152E+03 0.313E+01 -.176E-01 -.498E+01 0.243E-03 0.618E-03 -.742E-03
-.320E+02 -.137E+03 0.554E+02 0.336E+02 0.143E+03 -.554E+02 -.139E+01 -.616E+01 -.388E+00 -.200E-03 0.136E-02 0.812E-04
0.110E+02 0.413E+02 -.275E+02 -.111E+02 -.436E+02 0.293E+02 0.109E+00 0.252E+01 -.178E+01 -.206E-04 -.818E-04 -.146E-04
0.449E+02 0.152E+02 0.271E+02 -.473E+02 -.151E+02 -.290E+02 0.243E+01 -.195E-01 0.196E+01 -.221E-04 -.272E-04 0.840E-05
-.329E+02 0.262E+02 0.333E+02 0.340E+02 -.273E+02 -.354E+02 -.145E+01 0.175E+01 0.203E+01 0.578E-04 -.113E-03 -.194E-04
-.437E+02 0.497E+01 -.289E+02 0.453E+02 -.455E+01 0.310E+02 -.188E+01 -.440E-01 -.234E+01 0.863E-04 -.395E-04 0.250E-04
0.503E+02 -.239E+01 -.173E+02 -.540E+02 0.214E+01 0.176E+02 0.328E+01 0.325E+00 -.168E+00 -.623E-04 0.175E-04 -.159E-06
-.976E+01 -.140E+02 -.483E+02 0.114E+02 0.148E+02 0.515E+02 -.154E+01 -.601E+00 -.286E+01 0.363E-04 0.669E-04 0.741E-04
0.241E+02 -.310E+02 0.249E+02 -.271E+02 0.321E+02 -.254E+02 0.273E+01 -.147E+01 0.294E+00 0.469E-04 0.421E-04 0.680E-04
-.211E+02 -.250E+02 0.352E+02 0.230E+02 0.262E+02 -.378E+02 -.138E+01 -.115E+01 0.258E+01 0.223E-05 0.108E-03 0.662E-06
-.299E+02 -.283E+02 -.258E+02 0.315E+02 0.295E+02 0.291E+02 -.114E+01 -.789E+00 -.293E+01 -.735E-04 0.875E-04 -.479E-04
0.343E+01 -.106E+03 -.431E+01 -.273E+01 0.116E+03 0.443E+01 -.731E+00 -.892E+01 0.243E+00 -.144E-04 -.809E-03 -.691E-04
-----------------------------------------------------------------------------------------------
0.114E+02 -.356E+02 -.260E+02 -.129E-12 0.142E-13 -.160E-13 -.114E+02 0.356E+02 0.260E+02 0.152E-02 0.396E-03 -.142E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69934 2.32266 4.79533 -0.101446 0.182530 0.005510
5.39040 4.77793 3.83541 -0.036132 -0.618632 0.004746
3.32586 3.75909 6.59581 -0.102191 0.509884 0.337242
3.10689 6.31157 5.86609 -0.334333 -1.925606 0.785458
3.31670 2.41059 5.68073 -0.031808 -0.369852 -0.291785
5.95061 3.30060 4.33625 0.067498 -0.165972 0.136590
2.73810 5.21879 7.09942 0.484890 0.149273 -1.288545
5.20620 6.42869 3.89618 0.186037 -0.147876 -0.327972
3.26232 1.18974 6.55077 0.034171 0.204710 -0.032374
2.14924 2.42440 4.74813 0.029959 0.034092 0.052765
6.66374 2.47422 3.29059 -0.261049 0.570163 -0.046893
6.89382 3.37132 5.51794 -0.254007 0.373770 -0.248575
1.28126 5.08516 7.19492 -0.403876 0.077397 0.169821
3.41183 5.51003 8.37060 0.094630 0.233877 0.286594
3.88813 7.10152 3.75960 -0.238472 -0.419327 -0.148639
5.89516 6.96519 2.70047 0.486166 0.036248 -0.033228
5.74281 6.81519 5.20181 0.406778 0.388246 0.281904
3.17843 7.25848 5.87052 -0.026814 0.887075 0.357383
-----------------------------------------------------------------------------------
total drift: -0.008388 0.000882 -0.006640
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.8929234996 eV
energy without entropy= -89.9097255101 energy(sigma->0) = -89.89852417
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.965 0.005 4.209
2 1.229 2.967 0.004 4.199
3 1.232 2.982 0.004 4.219
4 1.238 2.961 0.009 4.209
5 0.670 0.958 0.311 1.939
6 0.664 0.930 0.292 1.886
7 0.672 0.945 0.285 1.903
8 0.686 0.976 0.205 1.867
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.149 0.001 0.000 0.150
12 0.149 0.001 0.000 0.150
13 0.155 0.001 0.000 0.155
14 0.154 0.001 0.000 0.155
15 0.153 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.155 0.001 0.000 0.155
18 0.158 0.006 0.000 0.165
--------------------------------------------------
tot 9.16 15.70 1.12 25.97
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.041
User time (sec): 160.169
System time (sec): 0.872
Elapsed time (sec): 161.353
Maximum memory used (kb): 896044.
Average memory used (kb): N/A
Minor page faults: 162860
Major page faults: 0
Voluntary context switches: 4608