./iterations/neb0_image08_iter259_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:35:35
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 0.473 0.222 0.494- 5 1.64 6 1.64
2 0.590 0.455 0.424- 6 1.64 8 1.64
3 0.315 0.351 0.672- 7 1.64 5 1.65
4 0.369 0.572 0.528- 7 1.64 8 1.64
5 0.332 0.217 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.295 0.453- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.299 0.514 0.665- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.510 0.596 0.446- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.333 0.099 0.667- 5 1.48
10 0.221 0.211 0.478- 5 1.49
11 0.663 0.232 0.328- 6 1.49
12 0.711 0.281 0.565- 6 1.49
13 0.156 0.552 0.658- 7 1.49
14 0.367 0.570 0.786- 7 1.49
15 0.313 0.914 0.475- 18 0.75
16 0.473 0.653 0.314- 8 1.49
17 0.597 0.688 0.525- 8 1.49
18 0.275 0.849 0.476- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472606600 0.221895680 0.493658920
0.589802970 0.454938520 0.423668450
0.315228950 0.350970290 0.671925450
0.369298520 0.571882470 0.528198610
0.331663300 0.217371980 0.577265640
0.613560050 0.295139060 0.452501390
0.299456050 0.514459690 0.665394880
0.509782860 0.596498620 0.446341900
0.333468240 0.098822290 0.666582530
0.220554350 0.211317560 0.478456490
0.663346070 0.231682970 0.327740540
0.710823830 0.281051200 0.564691670
0.155809830 0.552384580 0.658355210
0.367207850 0.570276680 0.785914840
0.313059770 0.914125960 0.474634160
0.472566510 0.652633120 0.313833510
0.597288320 0.687862450 0.525465150
0.274562160 0.849204760 0.476428400
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)
0.47260660 0.22189568 0.49365892
0.58980297 0.45493852 0.42366845
0.31522895 0.35097029 0.67192545
0.36929852 0.57188247 0.52819861
0.33166330 0.21737198 0.57726564
0.61356005 0.29513906 0.45250139
0.29945605 0.51445969 0.66539488
0.50978286 0.59649862 0.44634190
0.33346824 0.09882229 0.66658253
0.22055435 0.21131756 0.47845649
0.66334607 0.23168297 0.32774054
0.71082383 0.28105120 0.56469167
0.15580983 0.55238458 0.65835521
0.36720785 0.57027668 0.78591484
0.31305977 0.91412596 0.47463416
0.47256651 0.65263312 0.31383351
0.59728832 0.68786245 0.52546515
0.27456216 0.84920476 0.47642840
position of ions in cartesian coordinates (Angst):
4.72606600 2.21895680 4.93658920
5.89802970 4.54938520 4.23668450
3.15228950 3.50970290 6.71925450
3.69298520 5.71882470 5.28198610
3.31663300 2.17371980 5.77265640
6.13560050 2.95139060 4.52501390
2.99456050 5.14459690 6.65394880
5.09782860 5.96498620 4.46341900
3.33468240 0.98822290 6.66582530
2.20554350 2.11317560 4.78456490
6.63346070 2.31682970 3.27740540
7.10823830 2.81051200 5.64691670
1.55809830 5.52384580 6.58355210
3.67207850 5.70276680 7.85914840
3.13059770 9.14125960 4.74634160
4.72566510 6.52633120 3.13833510
5.97288320 6.87862450 5.25465150
2.74562160 8.49204760 4.76428400
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 4068 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3741986E+03 (-0.1428204E+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 = 1078.26621335
-Hartree energ DENC = -2869.39700437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07552971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00541909
eigenvalues EBANDS = -267.47634509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.19863069 eV
energy without entropy = 374.19321160 energy(sigma->0) = 374.19682432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3702704E+03 (-0.3578855E+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 = 1078.26621335
-Hartree energ DENC = -2869.39700437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07552971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00176115
eigenvalues EBANDS = -637.74307533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.92824251 eV
energy without entropy = 3.92648136 energy(sigma->0) = 3.92765546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1004793E+03 (-0.1001534E+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 = 1078.26621335
-Hartree energ DENC = -2869.39700437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07552971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01398648
eigenvalues EBANDS = -738.23459220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55104904 eV
energy without entropy = -96.56503552 energy(sigma->0) = -96.55571120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4707301E+01 (-0.4695302E+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 = 1078.26621335
-Hartree energ DENC = -2869.39700437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07552971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01741321
eigenvalues EBANDS = -742.94532030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25835041 eV
energy without entropy = -101.27576361 energy(sigma->0) = -101.26415481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9261906E-01 (-0.9256784E-01)
number of electron 49.9999995 magnetization
augmentation part 2.7053173 magnetization
Broyden mixing:
rms(total) = 0.22734E+01 rms(broyden)= 0.22725E+01
rms(prec ) = 0.27766E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26621335
-Hartree energ DENC = -2869.39700437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07552971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01709957
eigenvalues EBANDS = -743.03762572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35096947 eV
energy without entropy = -101.36806904 energy(sigma->0) = -101.35666933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8696269E+01 (-0.3102558E+01)
number of electron 49.9999993 magnetization
augmentation part 2.1372771 magnetization
Broyden mixing:
rms(total) = 0.11891E+01 rms(broyden)= 0.11888E+01
rms(prec ) = 0.13210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
1.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26621335
-Hartree energ DENC = -2971.63454466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91989553
PAW double counting = 3160.86945705 -3099.26918411
entropy T*S EENTRO = 0.01961972
eigenvalues EBANDS = -637.46130807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65470000 eV
energy without entropy = -92.67431971 energy(sigma->0) = -92.66123990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8609215E+00 (-0.1727761E+00)
number of electron 49.9999993 magnetization
augmentation part 2.0505333 magnetization
Broyden mixing:
rms(total) = 0.47965E+00 rms(broyden)= 0.47959E+00
rms(prec ) = 0.58285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.1165 1.4384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26621335
-Hartree energ DENC = -2998.22411479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10814154
PAW double counting = 4882.53308156 -4821.06380028
entropy T*S EENTRO = 0.01687712
eigenvalues EBANDS = -612.06532821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79377852 eV
energy without entropy = -91.81065563 energy(sigma->0) = -91.79940422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3735613E+00 (-0.5364027E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0690055 magnetization
Broyden mixing:
rms(total) = 0.16248E+00 rms(broyden)= 0.16247E+00
rms(prec ) = 0.22111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1939 1.1125 1.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26621335
-Hartree energ DENC = -3013.76945003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40679544
PAW double counting = 5654.54828151 -5593.09135246
entropy T*S EENTRO = 0.01477683
eigenvalues EBANDS = -597.43063306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42021723 eV
energy without entropy = -91.43499406 energy(sigma->0) = -91.42514284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8085673E-01 (-0.1316634E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0715273 magnetization
Broyden mixing:
rms(total) = 0.41916E-01 rms(broyden)= 0.41895E-01
rms(prec ) = 0.84420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5826
2.4469 1.0986 1.0986 1.6862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26621335
-Hartree energ DENC = -3029.43586610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40769344
PAW double counting = 5956.10297148 -5894.69868267
entropy T*S EENTRO = 0.01461633
eigenvalues EBANDS = -582.63145752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33936050 eV
energy without entropy = -91.35397683 energy(sigma->0) = -91.34423261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8265733E-02 (-0.4534320E-02)
number of electron 49.9999994 magnetization
augmentation part 2.0607580 magnetization
Broyden mixing:
rms(total) = 0.30346E-01 rms(broyden)= 0.30334E-01
rms(prec ) = 0.52728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6579
2.5013 2.5013 0.9531 1.1668 1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26621335
-Hartree energ DENC = -3039.39551066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80121928
PAW double counting = 5968.84216487 -5907.45336615
entropy T*S EENTRO = 0.01507508
eigenvalues EBANDS = -573.04204172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33109477 eV
energy without entropy = -91.34616985 energy(sigma->0) = -91.33611979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4858549E-02 (-0.1438021E-02)
number of electron 49.9999994 magnetization
augmentation part 2.0687074 magnetization
Broyden mixing:
rms(total) = 0.15333E-01 rms(broyden)= 0.15324E-01
rms(prec ) = 0.29912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6738
2.8412 1.9834 1.9834 0.9385 1.1483 1.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26621335
-Hartree energ DENC = -3040.46125847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69615530
PAW double counting = 5883.64691763 -5822.20861887
entropy T*S EENTRO = 0.01506291
eigenvalues EBANDS = -571.92557635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33595332 eV
energy without entropy = -91.35101622 energy(sigma->0) = -91.34097429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2830004E-02 (-0.2761292E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0688824 magnetization
Broyden mixing:
rms(total) = 0.11611E-01 rms(broyden)= 0.11611E-01
rms(prec ) = 0.19480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8360
3.8490 2.5374 2.1448 1.1673 1.1673 0.9381 1.0482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26621335
-Hartree energ DENC = -3043.42499954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79842547
PAW double counting = 5905.01695030 -5843.57735788
entropy T*S EENTRO = 0.01505909
eigenvalues EBANDS = -569.06822530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33878332 eV
energy without entropy = -91.35384241 energy(sigma->0) = -91.34380302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3847054E-02 (-0.3032367E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0645854 magnetization
Broyden mixing:
rms(total) = 0.60671E-02 rms(broyden)= 0.60605E-02
rms(prec ) = 0.97481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8559
4.3628 2.4716 2.2820 1.4623 0.9959 0.9959 1.1385 1.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26621335
-Hartree energ DENC = -3045.43958950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83540450
PAW double counting = 5913.38157800 -5851.94731060
entropy T*S EENTRO = 0.01515569
eigenvalues EBANDS = -567.08923300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34263037 eV
energy without entropy = -91.35778607 energy(sigma->0) = -91.34768227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3117311E-02 (-0.8390382E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0663072 magnetization
Broyden mixing:
rms(total) = 0.23104E-02 rms(broyden)= 0.23079E-02
rms(prec ) = 0.45157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9942
5.8384 2.7381 2.3695 1.7713 1.1101 1.1101 0.9344 1.0379 1.0379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26621335
-Hartree energ DENC = -3045.55309148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81811259
PAW double counting = 5910.39214989 -5848.95410738
entropy T*S EENTRO = 0.01518970
eigenvalues EBANDS = -566.96536555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34574769 eV
energy without entropy = -91.36093739 energy(sigma->0) = -91.35081092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1503112E-02 (-0.1578549E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0662177 magnetization
Broyden mixing:
rms(total) = 0.15907E-02 rms(broyden)= 0.15904E-02
rms(prec ) = 0.28920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9743
6.1719 2.7752 2.1793 2.1793 0.9656 0.9656 1.1576 1.1576 1.0954 1.0954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26621335
-Hartree energ DENC = -3045.74555377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82038284
PAW double counting = 5911.31759820 -5849.88141481
entropy T*S EENTRO = 0.01519029
eigenvalues EBANDS = -566.77481810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34725080 eV
energy without entropy = -91.36244109 energy(sigma->0) = -91.35231423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1046935E-02 (-0.1211955E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0664298 magnetization
Broyden mixing:
rms(total) = 0.10108E-02 rms(broyden)= 0.10100E-02
rms(prec ) = 0.16785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0788
7.0025 3.4377 2.5761 2.0217 1.5425 0.9448 0.9448 1.1391 1.1391 1.0595
1.0595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26621335
-Hartree energ DENC = -3045.66683817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81300523
PAW double counting = 5908.16630709 -5846.72885522
entropy T*S EENTRO = 0.01515684
eigenvalues EBANDS = -566.84843805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34829773 eV
energy without entropy = -91.36345457 energy(sigma->0) = -91.35335001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3724571E-03 (-0.3247549E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0662599 magnetization
Broyden mixing:
rms(total) = 0.86813E-03 rms(broyden)= 0.86795E-03
rms(prec ) = 0.11893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0401
7.1625 3.5408 2.5725 2.1759 1.7547 1.1405 1.1405 0.9667 0.9667 0.9243
1.0680 1.0680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26621335
-Hartree energ DENC = -3045.70316488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81536882
PAW double counting = 5909.72811930 -5848.29128167
entropy T*S EENTRO = 0.01516313
eigenvalues EBANDS = -566.81423944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34867019 eV
energy without entropy = -91.36383332 energy(sigma->0) = -91.35372457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1430291E-03 (-0.1583090E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0661806 magnetization
Broyden mixing:
rms(total) = 0.32508E-03 rms(broyden)= 0.32476E-03
rms(prec ) = 0.48824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1282
7.5239 4.3070 2.5898 2.5898 1.7803 1.1586 1.1586 1.3250 1.1607 1.1607
0.9802 0.9802 0.9520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26621335
-Hartree energ DENC = -3045.67778291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81433168
PAW double counting = 5908.77727123 -5847.34028458
entropy T*S EENTRO = 0.01517886
eigenvalues EBANDS = -566.83889203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34881322 eV
energy without entropy = -91.36399208 energy(sigma->0) = -91.35387284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.8195415E-04 (-0.1179333E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0661593 magnetization
Broyden mixing:
rms(total) = 0.33241E-03 rms(broyden)= 0.33224E-03
rms(prec ) = 0.43625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0869
7.6901 4.4736 2.6417 2.4863 1.8750 1.1718 1.1718 1.4399 1.1457 1.1457
0.9558 0.9558 1.0314 1.0314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26621335
-Hartree energ DENC = -3045.66401909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81384585
PAW double counting = 5908.73525445 -5847.29825816
entropy T*S EENTRO = 0.01517999
eigenvalues EBANDS = -566.85226275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34889517 eV
energy without entropy = -91.36407516 energy(sigma->0) = -91.35395517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1378716E-04 (-0.1881549E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0661171 magnetization
Broyden mixing:
rms(total) = 0.18614E-03 rms(broyden)= 0.18610E-03
rms(prec ) = 0.25343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1308
7.8179 4.7549 2.6669 2.6669 1.8916 1.7082 1.7082 1.2123 1.2123 1.1686
1.1686 1.0973 0.9390 0.9747 0.9747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26621335
-Hartree energ DENC = -3045.67770454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81469987
PAW double counting = 5909.16998272 -5847.73319146
entropy T*S EENTRO = 0.01517484
eigenvalues EBANDS = -566.83923494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34890896 eV
energy without entropy = -91.36408380 energy(sigma->0) = -91.35396724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1464571E-04 (-0.4992166E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0660693 magnetization
Broyden mixing:
rms(total) = 0.31507E-03 rms(broyden)= 0.31486E-03
rms(prec ) = 0.39964E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0885
7.9642 4.9991 3.0494 2.6075 2.1081 1.8938 1.2873 1.2873 1.1379 1.1379
1.0924 1.0924 0.9377 0.9377 0.9416 0.9416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26621335
-Hartree energ DENC = -3045.68067684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81483157
PAW double counting = 5909.03005650 -5847.59335664
entropy T*S EENTRO = 0.01516610
eigenvalues EBANDS = -566.83630884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34892361 eV
energy without entropy = -91.36408970 energy(sigma->0) = -91.35397897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.6690466E-06 (-0.1014481E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0660693 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.26621335
-Hartree energ DENC = -3045.67639547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81458805
PAW double counting = 5908.96149867 -5847.52471425
entropy T*S EENTRO = 0.01517035
eigenvalues EBANDS = -566.84043617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34892428 eV
energy without entropy = -91.36409463 energy(sigma->0) = -91.35398106
--------------------------------------------------------------------------------------------------------
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 -79.7064 2 -79.7098 3 -79.7125 4 -79.7312 5 -93.1373
6 -93.1558 7 -93.1602 8 -93.1616 9 -39.6869 10 -39.6600
11 -39.6820 12 -39.6358 13 -39.7031 14 -39.7044 15 -40.4229
16 -39.6857 17 -39.6638 18 -40.4212
E-fermi : -5.7077 XC(G=0): -2.6002 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3282 2.00000
2 -23.7982 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 261.91210 1213.20057 -396.84851 -44.63169 -58.19951 -705.13758
Hartree 929.02695 1664.94068 451.70038 -37.63878 -40.53468 -458.76571
E(xc) -204.48669 -203.94193 -204.92820 0.07524 -0.03990 -0.59696
Local -1766.66487 -3434.85775 -648.05168 84.97679 96.99500 1140.77697
n-local 14.62159 13.74615 15.51321 -0.67916 0.14007 0.96374
augment 7.56634 7.03112 8.06263 0.02348 0.04020 0.72919
Kinetic 747.49077 729.49848 763.92421 -2.03071 1.49787 21.58880
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0007560 -2.8496333 -3.0948895 0.0951730 -0.1009577 -0.4415418
in kB -4.8077433 -4.5656179 -4.9585618 0.1524841 -0.1617522 -0.7074283
external PRESSURE = -4.7773076 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
-----------------------------------------------------------------------------------------------
-.313E+02 0.178E+03 0.639E+02 0.313E+02 -.192E+03 -.724E+02 0.288E-01 0.134E+02 0.850E+01 0.885E-04 -.274E-03 -.139E-03
-.165E+03 -.531E+02 0.119E+03 0.176E+03 0.566E+02 -.129E+03 -.109E+02 -.349E+01 0.102E+02 0.265E-03 0.176E-03 -.401E-03
0.952E+02 0.582E+02 -.190E+03 -.950E+02 -.642E+02 0.210E+03 -.241E+00 0.598E+01 -.196E+02 -.209E-03 0.553E-04 0.994E-04
0.102E+03 -.147E+03 0.416E+02 -.116E+03 0.154E+03 -.527E+02 0.140E+02 -.642E+01 0.111E+02 -.616E-04 0.261E-03 -.297E-04
0.113E+03 0.142E+03 -.139E+02 -.115E+03 -.144E+03 0.137E+02 0.240E+01 0.243E+01 0.291E+00 -.219E-06 -.348E-03 -.167E-03
-.164E+03 0.884E+02 0.391E+02 0.167E+03 -.900E+02 -.391E+02 -.306E+01 0.164E+01 0.543E-01 -.128E-03 0.987E-03 -.245E-03
0.101E+03 -.981E+02 -.134E+03 -.102E+03 0.999E+02 0.136E+03 0.127E+01 -.183E+01 -.192E+01 0.136E-04 0.463E-03 -.769E-05
-.665E+02 -.156E+03 0.727E+02 0.673E+02 0.159E+03 -.735E+02 -.812E+00 -.311E+01 0.759E+00 0.384E-03 -.812E-03 -.157E-03
0.892E+01 0.410E+02 -.308E+02 -.889E+01 -.435E+02 0.328E+02 -.429E-01 0.257E+01 -.194E+01 -.148E-04 -.642E-04 0.159E-04
0.440E+02 0.162E+02 0.287E+02 -.464E+02 -.163E+02 -.308E+02 0.236E+01 0.134E+00 0.211E+01 -.136E-04 -.178E-04 -.352E-05
-.280E+02 0.252E+02 0.408E+02 0.291E+02 -.265E+02 -.435E+02 -.107E+01 0.137E+01 0.270E+01 -.519E-05 0.244E-04 -.291E-04
-.435E+02 0.131E+02 -.290E+02 0.455E+02 -.134E+02 0.313E+02 -.206E+01 0.296E+00 -.237E+01 0.663E-05 0.395E-04 0.540E-05
0.496E+02 -.188E+02 -.108E+02 -.527E+02 0.196E+02 0.106E+02 0.308E+01 -.821E+00 0.165E+00 0.437E-05 0.166E-04 0.364E-04
-.932E+01 -.244E+02 -.483E+02 0.107E+02 0.256E+02 0.508E+02 -.143E+01 -.118E+01 -.256E+01 0.115E-05 0.449E-04 0.402E-04
-.839E+00 -.147E+02 0.684E+01 0.331E+01 0.188E+02 -.697E+01 -.254E+01 -.427E+01 0.124E+00 0.265E-04 -.210E-04 0.200E-04
0.413E+01 -.277E+02 0.469E+02 -.489E+01 0.290E+02 -.497E+02 0.819E+00 -.121E+01 0.286E+01 0.286E-04 -.108E-04 -.140E-04
-.339E+02 -.377E+02 -.165E+02 0.357E+02 0.396E+02 0.181E+02 -.185E+01 -.193E+01 -.167E+01 -.298E-04 -.188E-04 -.214E-04
0.228E+02 0.816E+01 0.541E+01 -.253E+02 -.124E+02 -.530E+01 0.255E+01 0.430E+01 -.116E+00 0.567E-04 0.182E-04 0.224E-04
-----------------------------------------------------------------------------------------------
-.252E+01 -.785E+01 -.868E+01 -.391E-13 -.178E-13 -.249E-13 0.251E+01 0.782E+01 0.868E+01 0.412E-03 0.520E-03 -.974E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72607 2.21896 4.93659 0.060519 -0.053200 -0.040900
5.89803 4.54939 4.23668 0.012417 0.049747 -0.034829
3.15229 3.50970 6.71925 -0.042778 -0.037438 0.038771
3.69299 5.71882 5.28199 0.024658 0.053209 0.007880
3.31663 2.17372 5.77266 0.014506 0.021986 0.029943
6.13560 2.95139 4.52501 -0.042672 0.032083 0.030430
2.99456 5.14460 6.65395 -0.016128 0.029970 0.006440
5.09783 5.96499 4.46342 0.024885 -0.044145 0.007200
3.33468 0.98822 6.66583 -0.011321 0.013183 0.023135
2.20554 2.11318 4.78456 -0.027082 -0.009427 0.001655
6.63346 2.31683 3.27741 -0.004165 0.012697 0.010227
7.10824 2.81051 5.64692 -0.015380 -0.001039 -0.028564
1.55810 5.52385 6.58355 0.006714 -0.034541 0.047757
3.67208 5.70277 7.85915 -0.031835 -0.006417 -0.040904
3.13060 9.14126 4.74634 -0.065254 -0.117294 -0.007644
4.72567 6.52633 3.13834 0.064102 -0.000672 0.019824
5.97288 6.87862 5.25465 -0.015233 -0.016667 -0.056427
2.74562 8.49205 4.76428 0.064048 0.107965 -0.013993
-----------------------------------------------------------------------------------
total drift: -0.014574 -0.032388 0.000970
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3489242751 eV
energy without entropy= -91.3640946254 energy(sigma->0) = -91.35398106
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.981 0.005 4.219
2 1.233 2.980 0.004 4.218
3 1.237 2.972 0.005 4.214
4 1.236 2.974 0.005 4.216
5 0.673 0.957 0.308 1.937
6 0.670 0.954 0.309 1.933
7 0.673 0.957 0.306 1.936
8 0.672 0.953 0.306 1.931
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.74 1.25 26.14
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.395
User time (sec): 157.111
System time (sec): 1.284
Elapsed time (sec): 158.683
Maximum memory used (kb): 888900.
Average memory used (kb): N/A
Minor page faults: 146175
Major page faults: 0
Voluntary context switches: 3978