iterations/neb0_image09_iter92_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 00:46:07
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 0.472 0.213 0.495- 5 1.64 6 1.64
2 0.561 0.452 0.401- 6 1.64 8 1.64
3 0.328 0.354 0.676- 7 1.64 5 1.65
4 0.368 0.584 0.539- 7 1.64 8 1.65
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.516 0.670- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.340 0.102 0.681- 5 1.48
10 0.218 0.210 0.495- 5 1.49
11 0.659 0.233 0.325- 6 1.48
12 0.702 0.306 0.557- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.576 0.794- 7 1.49
15 0.323 0.879 0.414- 18 0.75
16 0.476 0.679 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.306 0.852 0.482- 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)
0.472171870 0.213498330 0.494914420
0.560739400 0.452074740 0.400895330
0.328159980 0.354311990 0.676213020
0.368492670 0.584401700 0.538851640
0.335674430 0.216274420 0.586216770
0.603120960 0.299491700 0.444945950
0.296676880 0.515621390 0.669745540
0.506979820 0.599276350 0.450850560
0.339637660 0.101814770 0.680675450
0.218216940 0.209586940 0.494700180
0.659137340 0.232556100 0.325035710
0.701911220 0.305704790 0.556558160
0.150247730 0.538062510 0.656301950
0.351363060 0.575626670 0.794336560
0.323283520 0.879426910 0.414228750
0.476143070 0.678983070 0.329621840
0.611776750 0.663655420 0.535234720
0.306352870 0.852150160 0.481731430
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)
0.47217187 0.21349833 0.49491442
0.56073940 0.45207474 0.40089533
0.32815998 0.35431199 0.67621302
0.36849267 0.58440170 0.53885164
0.33567443 0.21627442 0.58621677
0.60312096 0.29949170 0.44494595
0.29667688 0.51562139 0.66974554
0.50697982 0.59927635 0.45085056
0.33963766 0.10181477 0.68067545
0.21821694 0.20958694 0.49470018
0.65913734 0.23255610 0.32503571
0.70191122 0.30570479 0.55655816
0.15024773 0.53806251 0.65630195
0.35136306 0.57562667 0.79433656
0.32328352 0.87942691 0.41422875
0.47614307 0.67898307 0.32962184
0.61177675 0.66365542 0.53523472
0.30635287 0.85215016 0.48173143
position of ions in cartesian coordinates (Angst):
4.72171870 2.13498330 4.94914420
5.60739400 4.52074740 4.00895330
3.28159980 3.54311990 6.76213020
3.68492670 5.84401700 5.38851640
3.35674430 2.16274420 5.86216770
6.03120960 2.99491700 4.44945950
2.96676880 5.15621390 6.69745540
5.06979820 5.99276350 4.50850560
3.39637660 1.01814770 6.80675450
2.18216940 2.09586940 4.94700180
6.59137340 2.32556100 3.25035710
7.01911220 3.05704790 5.56558160
1.50247730 5.38062510 6.56301950
3.51363060 5.75626670 7.94336560
3.23283520 8.79426910 4.14228750
4.76143070 6.78983070 3.29621840
6.11776750 6.63655420 5.35234720
3.06352870 8.52150160 4.81731430
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4064 (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) : 0.3744235E+03 (-0.1428016E+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 = 1075.14127965
-Hartree energ DENC = -2866.82406163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07176508
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01788040
eigenvalues EBANDS = -266.70819796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.42348354 eV
energy without entropy = 374.40560313 energy(sigma->0) = 374.41752340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719477E+03 (-0.3595982E+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 = 1075.14127965
-Hartree energ DENC = -2866.82406163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07176508
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00489033
eigenvalues EBANDS = -638.64286568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.47582575 eV
energy without entropy = 2.47093541 energy(sigma->0) = 2.47419564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9921818E+02 (-0.9887974E+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 = 1075.14127965
-Hartree energ DENC = -2866.82406163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07176508
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01442639
eigenvalues EBANDS = -737.87057976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74235227 eV
energy without entropy = -96.75677866 energy(sigma->0) = -96.74716107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4483676E+01 (-0.4474350E+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 = 1075.14127965
-Hartree energ DENC = -2866.82406163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07176508
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01863014
eigenvalues EBANDS = -742.35845952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22602829 eV
energy without entropy = -101.24465843 energy(sigma->0) = -101.23223833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8902051E-01 (-0.8898144E-01)
number of electron 50.0000002 magnetization
augmentation part 2.6976454 magnetization
Broyden mixing:
rms(total) = 0.22663E+01 rms(broyden)= 0.22654E+01
rms(prec ) = 0.27697E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.14127965
-Hartree energ DENC = -2866.82406163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07176508
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01830695
eigenvalues EBANDS = -742.44715684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31504880 eV
energy without entropy = -101.33335575 energy(sigma->0) = -101.32115111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8646207E+01 (-0.3085108E+01)
number of electron 50.0000001 magnetization
augmentation part 2.1287965 magnetization
Broyden mixing:
rms(total) = 0.11885E+01 rms(broyden)= 0.11882E+01
rms(prec ) = 0.13210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
1.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.14127965
-Hartree energ DENC = -2968.65321977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89924427
PAW double counting = 3151.63121063 -3090.01723324
entropy T*S EENTRO = 0.01710677
eigenvalues EBANDS = -637.32238092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66884141 eV
energy without entropy = -92.68594818 energy(sigma->0) = -92.67454367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8673922E+00 (-0.1709053E+00)
number of electron 50.0000001 magnetization
augmentation part 2.0432796 magnetization
Broyden mixing:
rms(total) = 0.47948E+00 rms(broyden)= 0.47942E+00
rms(prec ) = 0.58361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.1125 1.4412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.14127965
-Hartree energ DENC = -2994.94465269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07192509
PAW double counting = 4859.59336147 -4798.10196902
entropy T*S EENTRO = 0.01528234
eigenvalues EBANDS = -612.21182726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80144923 eV
energy without entropy = -91.81673157 energy(sigma->0) = -91.80654334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3773282E+00 (-0.5463903E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0622086 magnetization
Broyden mixing:
rms(total) = 0.16247E+00 rms(broyden)= 0.16245E+00
rms(prec ) = 0.22180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1935 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.14127965
-Hartree energ DENC = -3010.63798780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37773183
PAW double counting = 5627.74313801 -5566.26257879
entropy T*S EENTRO = 0.01415359
eigenvalues EBANDS = -597.43500867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42412099 eV
energy without entropy = -91.43827458 energy(sigma->0) = -91.42883885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8200206E-01 (-0.1304478E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0643069 magnetization
Broyden mixing:
rms(total) = 0.42441E-01 rms(broyden)= 0.42419E-01
rms(prec ) = 0.85873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5856
2.4467 1.0960 1.0960 1.7034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.14127965
-Hartree energ DENC = -3026.40811958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37896245
PAW double counting = 5926.60240096 -5865.17433913
entropy T*S EENTRO = 0.01412736
eigenvalues EBANDS = -582.53158183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34211893 eV
energy without entropy = -91.35624629 energy(sigma->0) = -91.34682805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8874472E-02 (-0.4583935E-02)
number of electron 50.0000001 magnetization
augmentation part 2.0536810 magnetization
Broyden mixing:
rms(total) = 0.30296E-01 rms(broyden)= 0.30284E-01
rms(prec ) = 0.53315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6468
2.4806 2.4806 0.9510 1.1609 1.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.14127965
-Hartree energ DENC = -3036.44575027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77116177
PAW double counting = 5938.83491607 -5877.42175635
entropy T*S EENTRO = 0.01445267
eigenvalues EBANDS = -572.86269918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33324446 eV
energy without entropy = -91.34769713 energy(sigma->0) = -91.33806201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4450970E-02 (-0.1279510E-02)
number of electron 50.0000001 magnetization
augmentation part 2.0609338 magnetization
Broyden mixing:
rms(total) = 0.14133E-01 rms(broyden)= 0.14125E-01
rms(prec ) = 0.29875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6635
2.8095 1.9509 1.9509 0.9510 1.1592 1.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.14127965
-Hartree energ DENC = -3037.59002179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67325420
PAW double counting = 5857.46492003 -5796.00447247
entropy T*S EENTRO = 0.01438425
eigenvalues EBANDS = -571.67219049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33769543 eV
energy without entropy = -91.35207968 energy(sigma->0) = -91.34249018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3010320E-02 (-0.2997761E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0615239 magnetization
Broyden mixing:
rms(total) = 0.11633E-01 rms(broyden)= 0.11632E-01
rms(prec ) = 0.19753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7851
3.6344 2.5648 2.0000 0.9850 1.0130 1.1493 1.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.14127965
-Hartree energ DENC = -3040.63292066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77214780
PAW double counting = 5874.09045691 -5812.62658993
entropy T*S EENTRO = 0.01433938
eigenvalues EBANDS = -568.73457009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34070575 eV
energy without entropy = -91.35504512 energy(sigma->0) = -91.34548554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3805853E-02 (-0.1640788E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0587525 magnetization
Broyden mixing:
rms(total) = 0.43739E-02 rms(broyden)= 0.43700E-02
rms(prec ) = 0.87912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8580
4.4305 2.5589 2.1517 1.4191 0.9535 1.0283 1.1612 1.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.14127965
-Hartree energ DENC = -3042.28515503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79018754
PAW double counting = 5876.29131748 -5814.82927614
entropy T*S EENTRO = 0.01438823
eigenvalues EBANDS = -567.10240452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34451160 eV
energy without entropy = -91.35889983 energy(sigma->0) = -91.34930768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3244934E-02 (-0.5476154E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0584607 magnetization
Broyden mixing:
rms(total) = 0.34107E-02 rms(broyden)= 0.34088E-02
rms(prec ) = 0.55538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9256
5.4992 2.6645 2.3578 1.5458 0.9204 1.0894 1.0894 1.0820 1.0820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.14127965
-Hartree energ DENC = -3042.87216926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79643242
PAW double counting = 5882.34580824 -5820.88439985
entropy T*S EENTRO = 0.01441956
eigenvalues EBANDS = -566.52427850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34775653 eV
energy without entropy = -91.36217610 energy(sigma->0) = -91.35256305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1624973E-02 (-0.1555347E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0579733 magnetization
Broyden mixing:
rms(total) = 0.34735E-02 rms(broyden)= 0.34731E-02
rms(prec ) = 0.48083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0068
6.2823 2.7999 2.3809 2.0177 1.2099 1.2099 0.9566 0.9566 1.1271 1.1271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.14127965
-Hartree energ DENC = -3043.10836972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80181988
PAW double counting = 5883.66684757 -5822.20730336
entropy T*S EENTRO = 0.01440233
eigenvalues EBANDS = -566.29320905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34938151 eV
energy without entropy = -91.36378384 energy(sigma->0) = -91.35418228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1309126E-02 (-0.3540314E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0592817 magnetization
Broyden mixing:
rms(total) = 0.20118E-02 rms(broyden)= 0.20093E-02
rms(prec ) = 0.27348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0137
6.8844 3.2254 2.5333 1.9787 1.1541 1.1541 1.1837 0.9566 0.9566 1.0622
1.0622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.14127965
-Hartree energ DENC = -3042.91603561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78539084
PAW double counting = 5875.61053251 -5814.14780787
entropy T*S EENTRO = 0.01437302
eigenvalues EBANDS = -566.47357436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35069063 eV
energy without entropy = -91.36506365 energy(sigma->0) = -91.35548164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2584254E-03 (-0.5378541E-05)
number of electron 50.0000001 magnetization
augmentation part 2.0591621 magnetization
Broyden mixing:
rms(total) = 0.11863E-02 rms(broyden)= 0.11859E-02
rms(prec ) = 0.15769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9981
7.0879 3.4067 2.5731 2.1776 1.5311 1.1402 1.1402 1.1249 1.1249 0.9179
0.9179 0.8342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.14127965
-Hartree energ DENC = -3042.94523259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78712269
PAW double counting = 5877.61222387 -5816.15035723
entropy T*S EENTRO = 0.01439380
eigenvalues EBANDS = -566.44553045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35094906 eV
energy without entropy = -91.36534286 energy(sigma->0) = -91.35574699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.2497171E-03 (-0.4579413E-05)
number of electron 50.0000001 magnetization
augmentation part 2.0591125 magnetization
Broyden mixing:
rms(total) = 0.11113E-02 rms(broyden)= 0.11108E-02
rms(prec ) = 0.13968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0240
7.3234 4.1013 2.5991 2.3998 1.8489 1.1495 1.1495 1.0679 1.0679 0.9155
0.9155 0.8869 0.8869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.14127965
-Hartree energ DENC = -3042.90397683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78522063
PAW double counting = 5877.21009997 -5815.74800305
entropy T*S EENTRO = 0.01439958
eigenvalues EBANDS = -566.48536992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35119878 eV
energy without entropy = -91.36559835 energy(sigma->0) = -91.35599863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7557731E-04 (-0.8158525E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0589604 magnetization
Broyden mixing:
rms(total) = 0.56110E-03 rms(broyden)= 0.56098E-03
rms(prec ) = 0.72820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0170
7.5681 4.2884 2.7125 2.3896 1.8898 1.0547 1.0547 1.1563 1.1563 1.0694
1.0694 0.9393 0.9449 0.9449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.14127965
-Hartree energ DENC = -3042.91098934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78604510
PAW double counting = 5877.93381303 -5816.47207545
entropy T*S EENTRO = 0.01439542
eigenvalues EBANDS = -566.47889396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35127435 eV
energy without entropy = -91.36566977 energy(sigma->0) = -91.35607283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3546291E-04 (-0.1577060E-05)
number of electron 50.0000001 magnetization
augmentation part 2.0588658 magnetization
Broyden mixing:
rms(total) = 0.36520E-03 rms(broyden)= 0.36441E-03
rms(prec ) = 0.48139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0137
7.7206 4.5373 2.6614 2.6614 1.7262 1.7262 0.9912 0.9912 1.1327 1.1327
1.1011 1.1011 0.9294 0.9294 0.8630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.14127965
-Hartree energ DENC = -3042.91768194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78654362
PAW double counting = 5878.03115458 -5816.56947334
entropy T*S EENTRO = 0.01438735
eigenvalues EBANDS = -566.47267093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35130982 eV
energy without entropy = -91.36569716 energy(sigma->0) = -91.35610560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1953136E-04 (-0.3386062E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0588732 magnetization
Broyden mixing:
rms(total) = 0.29069E-03 rms(broyden)= 0.29067E-03
rms(prec ) = 0.36735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0181
7.9111 4.7759 2.7103 2.7103 1.9472 1.9472 1.0206 1.0206 1.1876 1.1876
1.1057 1.1057 0.9310 0.9310 0.8985 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.14127965
-Hartree energ DENC = -3042.91175786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78620373
PAW double counting = 5878.23566264 -5816.77396827
entropy T*S EENTRO = 0.01439017
eigenvalues EBANDS = -566.47829061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35132935 eV
energy without entropy = -91.36571952 energy(sigma->0) = -91.35612607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5021644E-05 (-0.1537777E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0588732 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.14127965
-Hartree energ DENC = -3042.91578611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78647078
PAW double counting = 5878.38738835 -5816.92574441
entropy T*S EENTRO = 0.01439212
eigenvalues EBANDS = -566.47448594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35133437 eV
energy without entropy = -91.36572649 energy(sigma->0) = -91.35613174
--------------------------------------------------------------------------------------------------------
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 -79.6868 2 -79.7120 3 -79.7296 4 -79.7325 5 -93.1498
6 -93.1338 7 -93.1587 8 -93.1547 9 -39.6930 10 -39.6660
11 -39.6866 12 -39.6366 13 -39.7011 14 -39.6918 15 -40.4132
16 -39.6968 17 -39.6662 18 -40.4224
E-fermi : -5.7270 XC(G=0): -2.5957 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3152 2.00000
2 -23.7905 2.00000
3 -23.7896 2.00000
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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
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-16.761 20.567 0.054 0.026 -0.004 -0.068 -0.032 0.005
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-0.020 0.026 0.013 -10.254 0.066 -0.017 12.668 -0.088
0.003 -0.004 -0.037 0.066 -10.342 0.049 -0.088 12.784
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total augmentation occupancy for first ion, spin component: 1
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0.147 0.137 2.263 -0.029 0.072 0.279 -0.018 0.050
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-0.004 -0.002 0.050 -0.089 0.408 0.014 -0.025 0.076
------------------------ 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 79.02932 1249.32848 -253.21863 -75.83162 -64.00595 -727.43367
Hartree 788.24172 1699.22348 555.44411 -56.37730 -41.70563 -470.95785
E(xc) -204.59276 -204.00422 -204.66967 -0.04522 -0.09702 -0.63895
Local -1448.03864 -3508.76681 -887.12696 131.42348 101.85156 1173.63013
n-local 15.21191 14.40810 14.89001 -0.07017 0.10822 0.74754
augment 7.61683 6.96360 7.87245 0.04475 0.08544 0.78826
Kinetic 751.89293 732.60052 756.12267 0.73731 3.71207 23.74179
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1056409 -2.7138047 -3.1529773 -0.1187685 -0.0513015 -0.1227611
in kB -4.9757874 -4.3479964 -5.0516288 -0.1902882 -0.0821941 -0.1966851
external PRESSURE = -4.7918042 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
-----------------------------------------------------------------------------------------------
-.358E+02 0.188E+03 0.582E+02 0.370E+02 -.205E+03 -.664E+02 -.117E+01 0.172E+02 0.820E+01 -.256E-04 0.402E-04 0.117E-03
-.118E+03 -.410E+02 0.168E+03 0.120E+03 0.421E+02 -.186E+03 -.217E+01 -.106E+01 0.188E+02 0.167E-03 0.191E-03 -.482E-03
0.718E+02 0.543E+02 -.190E+03 -.670E+02 -.593E+02 0.209E+03 -.476E+01 0.486E+01 -.189E+02 -.675E-04 -.859E-05 0.384E-03
0.953E+02 -.156E+03 0.206E+02 -.108E+03 0.167E+03 -.293E+02 0.131E+02 -.105E+02 0.867E+01 -.855E-05 0.156E-03 0.302E-04
0.113E+03 0.140E+03 -.250E+02 -.116E+03 -.142E+03 0.250E+02 0.245E+01 0.237E+01 0.562E-01 -.170E-03 0.264E-03 0.388E-03
-.168E+03 0.769E+02 0.405E+02 0.171E+03 -.780E+02 -.404E+02 -.341E+01 0.104E+01 -.679E-01 0.284E-04 0.517E-03 -.212E-03
0.111E+03 -.888E+02 -.129E+03 -.112E+03 0.904E+02 0.132E+03 0.173E+01 -.161E+01 -.222E+01 0.154E-03 -.244E-03 -.311E-05
-.798E+02 -.152E+03 0.580E+02 0.817E+02 0.155E+03 -.586E+02 -.190E+01 -.300E+01 0.619E+00 -.159E-04 -.358E-03 -.699E-04
0.828E+01 0.403E+02 -.325E+02 -.819E+01 -.428E+02 0.345E+02 -.914E-01 0.247E+01 -.205E+01 -.396E-04 -.284E-04 0.461E-04
0.458E+02 0.167E+02 0.251E+02 -.482E+02 -.168E+02 -.270E+02 0.248E+01 0.153E+00 0.194E+01 -.385E-04 0.695E-05 0.298E-04
-.300E+02 0.253E+02 0.394E+02 0.312E+02 -.268E+02 -.421E+02 -.122E+01 0.145E+01 0.261E+01 0.343E-04 0.852E-05 -.672E-04
-.458E+02 0.736E+01 -.282E+02 0.479E+02 -.723E+01 0.306E+02 -.208E+01 -.119E+00 -.235E+01 0.414E-04 0.401E-04 0.314E-04
0.514E+02 -.145E+02 -.863E+01 -.545E+02 0.150E+02 0.834E+01 0.314E+01 -.483E+00 0.291E+00 -.220E-04 -.181E-04 0.488E-04
-.514E+01 -.248E+02 -.484E+02 0.631E+01 0.261E+02 0.511E+02 -.117E+01 -.128E+01 -.268E+01 0.792E-05 0.120E-04 0.422E-04
0.510E+01 -.128E+02 0.286E+02 -.394E+01 0.147E+02 -.333E+02 -.115E+01 -.185E+01 0.461E+01 0.340E-04 -.552E-05 0.316E-04
0.820E+00 -.321E+02 0.428E+02 -.149E+01 0.338E+02 -.454E+02 0.676E+00 -.174E+01 0.264E+01 0.212E-04 0.207E-04 -.396E-04
-.399E+02 -.319E+02 -.192E+02 0.421E+02 0.332E+02 0.210E+02 -.221E+01 -.136E+01 -.177E+01 -.754E-05 0.983E-06 0.581E-05
0.163E+02 -.357E+01 -.127E+02 -.175E+02 0.167E+01 0.174E+02 0.117E+01 0.189E+01 -.460E+01 0.433E-04 0.121E-04 0.759E-05
-----------------------------------------------------------------------------------------------
-.342E+01 -.848E+01 -.139E+02 0.213E-13 0.200E-14 -.604E-13 0.340E+01 0.845E+01 0.139E+02 0.137E-03 0.606E-03 0.289E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72172 2.13498 4.94914 0.033000 0.031564 -0.025545
5.60739 4.52075 4.00895 -0.017208 0.021019 0.031828
3.28160 3.54312 6.76213 -0.002768 -0.064898 -0.047318
3.68493 5.84402 5.38852 0.078509 -0.015018 -0.044181
3.35674 2.16274 5.86217 -0.013683 0.022886 0.029775
6.03121 2.99492 4.44946 -0.002915 -0.038770 0.005002
2.96677 5.15621 6.69746 -0.012752 0.019048 0.016400
5.06980 5.99276 4.50851 -0.020109 -0.027700 0.014861
3.39638 1.01815 6.80675 -0.001975 -0.001722 0.000375
2.18217 2.09587 4.94700 0.007013 -0.001960 0.018099
6.59137 2.32556 3.25036 -0.010165 -0.025242 -0.001895
7.01911 3.05705 5.56558 -0.002553 0.019571 -0.012272
1.50248 5.38063 6.56302 0.008111 0.001345 -0.001840
3.51363 5.75627 7.94337 -0.004527 0.002828 0.005936
3.23284 8.79427 4.14229 0.015594 0.097403 -0.105038
4.76143 6.78983 3.29622 0.004998 -0.025157 0.011466
6.11777 6.63655 5.35235 -0.010241 -0.003651 -0.001225
3.06353 8.52150 4.81731 -0.048329 -0.011548 0.105570
-----------------------------------------------------------------------------------
total drift: -0.017779 -0.031236 -0.008621
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3513343683 eV
energy without entropy= -91.3657264873 energy(sigma->0) = -91.35613174
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.974 0.005 4.215
2 1.236 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.236 2.973 0.005 4.214
5 0.673 0.954 0.304 1.931
6 0.672 0.956 0.306 1.933
7 0.673 0.957 0.306 1.935
8 0.672 0.954 0.303 1.930
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.176
User time (sec): 158.424
System time (sec): 0.752
Elapsed time (sec): 159.330
Maximum memory used (kb): 889160.
Average memory used (kb): N/A
Minor page faults: 97657
Major page faults: 0
Voluntary context switches: 2719