./iterations/neb0_image05_iter118_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 01:59:04
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 0.228 0.489- 5 1.63 6 1.66
2 0.535 0.484 0.432- 6 1.63 8 1.70
3 0.322 0.358 0.669- 7 1.62 5 1.66
4 0.327 0.596 0.534- 18 0.99 7 1.69 8 2.18
5 0.331 0.224 0.572- 9 1.49 10 1.51 1 1.63 3 1.66
6 0.594 0.333 0.450- 11 1.48 12 1.49 2 1.63 1 1.66
7 0.284 0.516 0.677- 14 1.48 13 1.48 3 1.62 4 1.69
8 0.509 0.652 0.428- 16 1.51 17 1.51 15 1.56 2 1.70 4 2.18
9 0.330 0.104 0.660- 5 1.49
10 0.212 0.224 0.479- 5 1.51
11 0.649 0.277 0.324- 6 1.48
12 0.697 0.327 0.558- 6 1.49
13 0.138 0.533 0.690- 7 1.48
14 0.361 0.578 0.787- 7 1.48
15 0.416 0.776 0.445- 8 1.56
16 0.522 0.675 0.280- 8 1.51
17 0.614 0.698 0.527- 8 1.51
18 0.298 0.690 0.531- 4 0.99
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)
0.471525400 0.228051990 0.489122440
0.534724840 0.483854130 0.431765090
0.322101840 0.358186640 0.669373590
0.327153470 0.595514680 0.533752360
0.330578200 0.224281190 0.571718720
0.594028510 0.332882980 0.449962200
0.284458830 0.515870630 0.676689760
0.509285620 0.651778870 0.428254270
0.329657530 0.103842490 0.659936540
0.212173350 0.224291620 0.478684760
0.649387750 0.277158770 0.324034860
0.696697790 0.327276400 0.558041950
0.137672150 0.533180190 0.689520650
0.360526930 0.577804320 0.787387790
0.416367530 0.776332630 0.444972740
0.522050020 0.674790600 0.279678110
0.614128730 0.697853010 0.527419720
0.297567580 0.689566790 0.530742430
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)
0.47152540 0.22805199 0.48912244
0.53472484 0.48385413 0.43176509
0.32210184 0.35818664 0.66937359
0.32715347 0.59551468 0.53375236
0.33057820 0.22428119 0.57171872
0.59402851 0.33288298 0.44996220
0.28445883 0.51587063 0.67668976
0.50928562 0.65177887 0.42825427
0.32965753 0.10384249 0.65993654
0.21217335 0.22429162 0.47868476
0.64938775 0.27715877 0.32403486
0.69669779 0.32727640 0.55804195
0.13767215 0.53318019 0.68952065
0.36052693 0.57780432 0.78738779
0.41636753 0.77633263 0.44497274
0.52205002 0.67479060 0.27967811
0.61412873 0.69785301 0.52741972
0.29756758 0.68956679 0.53074243
position of ions in cartesian coordinates (Angst):
4.71525400 2.28051990 4.89122440
5.34724840 4.83854130 4.31765090
3.22101840 3.58186640 6.69373590
3.27153470 5.95514680 5.33752360
3.30578200 2.24281190 5.71718720
5.94028510 3.32882980 4.49962200
2.84458830 5.15870630 6.76689760
5.09285620 6.51778870 4.28254270
3.29657530 1.03842490 6.59936540
2.12173350 2.24291620 4.78684760
6.49387750 2.77158770 3.24034860
6.96697790 3.27276400 5.58041950
1.37672150 5.33180190 6.89520650
3.60526930 5.77804320 7.87387790
4.16367530 7.76332630 4.44972740
5.22050020 6.74790600 2.79678110
6.14128730 6.97853010 5.27419720
2.97567580 6.89566790 5.30742430
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1350
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3715832E+03 (-0.1429530E+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 = 1114.39537645
-Hartree energ DENC = -2909.20011662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39328539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00196923
eigenvalues EBANDS = -266.72817931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.58321468 eV
energy without entropy = 371.58518391 energy(sigma->0) = 371.58387109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3667840E+03 (-0.3543430E+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 = 1114.39537645
-Hartree energ DENC = -2909.20011662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39328539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00346523
eigenvalues EBANDS = -633.51765014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.79917831 eV
energy without entropy = 4.79571308 energy(sigma->0) = 4.79802323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9878088E+02 (-0.9839696E+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 = 1114.39537645
-Hartree energ DENC = -2909.20011662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39328539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01187002
eigenvalues EBANDS = -732.30693073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.98169750 eV
energy without entropy = -93.99356751 energy(sigma->0) = -93.98565417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4827265E+01 (-0.4813703E+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 = 1114.39537645
-Hartree energ DENC = -2909.20011662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39328539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159721
eigenvalues EBANDS = -737.13392257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.80896214 eV
energy without entropy = -98.82055935 energy(sigma->0) = -98.81282788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1025891E+00 (-0.1025326E+00)
number of electron 50.0000050 magnetization
augmentation part 2.6587371 magnetization
Broyden mixing:
rms(total) = 0.21807E+01 rms(broyden)= 0.21796E+01
rms(prec ) = 0.26856E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.39537645
-Hartree energ DENC = -2909.20011662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39328539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159701
eigenvalues EBANDS = -737.23651149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.91155126 eV
energy without entropy = -98.92314827 energy(sigma->0) = -98.91541693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8342411E+01 (-0.2884202E+01)
number of electron 50.0000044 magnetization
augmentation part 2.1083936 magnetization
Broyden mixing:
rms(total) = 0.11194E+01 rms(broyden)= 0.11190E+01
rms(prec ) = 0.12595E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1865
1.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.39537645
-Hartree energ DENC = -3008.04720221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89687354
PAW double counting = 3049.31084966 -2987.63593931
entropy T*S EENTRO = 0.01471819
eigenvalues EBANDS = -635.13896796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56914044 eV
energy without entropy = -90.58385863 energy(sigma->0) = -90.57404650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8646837E+00 (-0.1773049E+00)
number of electron 50.0000043 magnetization
augmentation part 2.0230465 magnetization
Broyden mixing:
rms(total) = 0.46900E+00 rms(broyden)= 0.46893E+00
rms(prec ) = 0.57827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
1.1305 1.4293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.39537645
-Hartree energ DENC = -3033.66493906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.95912131
PAW double counting = 4577.13737616 -4515.55936150
entropy T*S EENTRO = 0.01327142
eigenvalues EBANDS = -610.62045274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70445676 eV
energy without entropy = -89.71772818 energy(sigma->0) = -89.70888057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3894182E+00 (-0.6152372E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0431657 magnetization
Broyden mixing:
rms(total) = 0.15710E+00 rms(broyden)= 0.15708E+00
rms(prec ) = 0.22090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4574
2.1569 1.1077 1.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.39537645
-Hartree energ DENC = -3048.54721924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18680431
PAW double counting = 5256.66138884 -5195.07639623
entropy T*S EENTRO = 0.01180610
eigenvalues EBANDS = -596.58194998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.31503855 eV
energy without entropy = -89.32684465 energy(sigma->0) = -89.31897391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8314283E-01 (-0.1274182E-01)
number of electron 50.0000044 magnetization
augmentation part 2.0473250 magnetization
Broyden mixing:
rms(total) = 0.44486E-01 rms(broyden)= 0.44464E-01
rms(prec ) = 0.92380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
2.3834 1.1361 1.1361 1.3500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.39537645
-Hartree energ DENC = -3063.62053932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11855613
PAW double counting = 5505.49642033 -5443.95514056
entropy T*S EENTRO = 0.01190060
eigenvalues EBANDS = -582.31362055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23189571 eV
energy without entropy = -89.24379631 energy(sigma->0) = -89.23586258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.1106668E-01 (-0.5019490E-02)
number of electron 50.0000044 magnetization
augmentation part 2.0356258 magnetization
Broyden mixing:
rms(total) = 0.33742E-01 rms(broyden)= 0.33729E-01
rms(prec ) = 0.60299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5772
2.3512 2.3512 0.9125 1.1355 1.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.39537645
-Hartree energ DENC = -3072.75705482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50111596
PAW double counting = 5555.10105436 -5493.57734390
entropy T*S EENTRO = 0.01239186
eigenvalues EBANDS = -573.53152015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22082904 eV
energy without entropy = -89.23322089 energy(sigma->0) = -89.22495966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2088188E-02 (-0.1061982E-02)
number of electron 50.0000044 magnetization
augmentation part 2.0408670 magnetization
Broyden mixing:
rms(total) = 0.11894E-01 rms(broyden)= 0.11888E-01
rms(prec ) = 0.32996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
2.7146 2.2218 0.9704 1.1302 1.1565 1.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.39537645
-Hartree energ DENC = -3074.28509926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43905608
PAW double counting = 5491.57296249 -5430.00860045
entropy T*S EENTRO = 0.01231912
eigenvalues EBANDS = -571.98408287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22291723 eV
energy without entropy = -89.23523635 energy(sigma->0) = -89.22702360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.2063416E-02 (-0.3464910E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0418221 magnetization
Broyden mixing:
rms(total) = 0.12113E-01 rms(broyden)= 0.12111E-01
rms(prec ) = 0.23817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6002
2.7401 2.7401 0.9454 1.2658 1.2658 1.1221 1.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.39537645
-Hartree energ DENC = -3076.88969369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51706120
PAW double counting = 5495.43740902 -5433.86579578
entropy T*S EENTRO = 0.01238120
eigenvalues EBANDS = -569.46687024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22498064 eV
energy without entropy = -89.23736184 energy(sigma->0) = -89.22910771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.5399730E-02 (-0.2005136E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0404374 magnetization
Broyden mixing:
rms(total) = 0.66205E-02 rms(broyden)= 0.66184E-02
rms(prec ) = 0.12623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7265
3.9784 2.4126 2.2625 0.9291 1.0838 1.0838 1.0309 1.0309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.39537645
-Hartree energ DENC = -3078.52168518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52337759
PAW double counting = 5487.07972608 -5425.50232528
entropy T*S EENTRO = 0.01258091
eigenvalues EBANDS = -567.85258215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23038037 eV
energy without entropy = -89.24296129 energy(sigma->0) = -89.23457401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2573900E-02 (-0.8291473E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0395270 magnetization
Broyden mixing:
rms(total) = 0.49851E-02 rms(broyden)= 0.49841E-02
rms(prec ) = 0.83633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7786
4.6995 2.5534 2.3513 1.1854 1.1854 0.9078 1.0550 1.0349 1.0349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.39537645
-Hartree energ DENC = -3079.66334757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55760596
PAW double counting = 5496.21841950 -5434.64193788
entropy T*S EENTRO = 0.01258811
eigenvalues EBANDS = -566.74681005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23295427 eV
energy without entropy = -89.24554238 energy(sigma->0) = -89.23715031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.2836642E-02 (-0.6465868E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0396158 magnetization
Broyden mixing:
rms(total) = 0.29459E-02 rms(broyden)= 0.29440E-02
rms(prec ) = 0.48585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8086
5.5694 2.6701 2.1811 1.5634 1.0563 1.0563 1.1242 1.1242 0.9037 0.8373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.39537645
-Hartree energ DENC = -3079.89322702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55228336
PAW double counting = 5493.02316858 -5431.44778668
entropy T*S EENTRO = 0.01253481
eigenvalues EBANDS = -566.51329161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23579091 eV
energy without entropy = -89.24832572 energy(sigma->0) = -89.23996918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1165237E-02 (-0.1224581E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0400795 magnetization
Broyden mixing:
rms(total) = 0.22778E-02 rms(broyden)= 0.22774E-02
rms(prec ) = 0.35235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9117
6.2083 2.9541 2.4230 2.0118 0.9296 1.0473 1.0473 1.1444 1.1444 1.0594
1.0594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.39537645
-Hartree energ DENC = -3079.83528547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54288490
PAW double counting = 5491.42740560 -5429.85101808
entropy T*S EENTRO = 0.01253532
eigenvalues EBANDS = -566.56400608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23695615 eV
energy without entropy = -89.24949148 energy(sigma->0) = -89.24113459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.1028913E-02 (-0.1494799E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0403335 magnetization
Broyden mixing:
rms(total) = 0.10201E-02 rms(broyden)= 0.10190E-02
rms(prec ) = 0.16381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9348
6.6154 3.0457 2.3209 2.3209 1.6829 1.0423 1.0423 1.1210 1.1210 0.9131
0.9961 0.9961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.39537645
-Hartree energ DENC = -3079.87166743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54092528
PAW double counting = 5493.07679843 -5431.50069229
entropy T*S EENTRO = 0.01255007
eigenvalues EBANDS = -566.52642677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23798506 eV
energy without entropy = -89.25053513 energy(sigma->0) = -89.24216842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.4202877E-03 (-0.5235171E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0400410 magnetization
Broyden mixing:
rms(total) = 0.82628E-03 rms(broyden)= 0.82582E-03
rms(prec ) = 0.11389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9530
7.1750 3.6337 2.5485 2.2155 1.0607 1.0607 1.4340 1.0898 1.0898 0.9319
0.9784 1.0858 1.0858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.39537645
-Hartree energ DENC = -3079.85815357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54076854
PAW double counting = 5494.30965936 -5432.73401422
entropy T*S EENTRO = 0.01255455
eigenvalues EBANDS = -566.53974766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23840535 eV
energy without entropy = -89.25095991 energy(sigma->0) = -89.24259020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8862578E-04 (-0.8606574E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0400714 magnetization
Broyden mixing:
rms(total) = 0.40235E-03 rms(broyden)= 0.40224E-03
rms(prec ) = 0.59493E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9665
7.2655 3.8672 2.5644 2.1087 1.6759 1.6759 1.0529 1.0529 1.1364 1.1364
1.1237 0.9266 0.9719 0.9719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.39537645
-Hartree energ DENC = -3079.85711295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54024408
PAW double counting = 5494.11334375 -5432.53752016
entropy T*S EENTRO = 0.01254436
eigenvalues EBANDS = -566.54052071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23849398 eV
energy without entropy = -89.25103833 energy(sigma->0) = -89.24267543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.9746056E-04 (-0.2224982E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0401625 magnetization
Broyden mixing:
rms(total) = 0.64196E-03 rms(broyden)= 0.64153E-03
rms(prec ) = 0.82402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0047
7.5485 4.6011 2.6406 2.6406 1.9706 1.4244 1.0795 1.0795 1.1278 1.1278
0.9083 0.9726 0.9726 0.9882 0.9882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.39537645
-Hartree energ DENC = -3079.84577750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53992891
PAW double counting = 5493.56049126 -5431.98448396
entropy T*S EENTRO = 0.01253394
eigenvalues EBANDS = -566.55181174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23859144 eV
energy without entropy = -89.25112538 energy(sigma->0) = -89.24276942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2706797E-04 (-0.4330597E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0401076 magnetization
Broyden mixing:
rms(total) = 0.36242E-03 rms(broyden)= 0.36238E-03
rms(prec ) = 0.46369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9766
7.7419 4.6916 2.8623 2.4853 2.0140 1.5570 1.1095 1.1095 1.0015 1.0015
1.1161 1.1161 0.9359 0.9359 0.9740 0.9740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.39537645
-Hartree energ DENC = -3079.84731120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54012851
PAW double counting = 5493.75411608 -5432.17823019
entropy T*S EENTRO = 0.01254134
eigenvalues EBANDS = -566.55039069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23861851 eV
energy without entropy = -89.25115984 energy(sigma->0) = -89.24279895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5823949E-05 (-0.4212231E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0401076 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.39537645
-Hartree energ DENC = -3079.85174586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54037858
PAW double counting = 5493.88441904 -5432.30860774
entropy T*S EENTRO = 0.01254590
eigenvalues EBANDS = -566.54614191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23862433 eV
energy without entropy = -89.25117023 energy(sigma->0) = -89.24280630
--------------------------------------------------------------------------------------------------------
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 -79.4894 2 -79.0924 3 -80.0261 4 -80.8512 5 -93.2301
6 -92.8461 7 -93.5983 8 -92.8101 9 -39.7193 10 -39.6953
11 -39.3599 12 -39.3933 13 -40.1090 14 -40.1140 15 -38.7290
16 -39.0211 17 -39.1517 18 -44.5682
E-fermi : -5.0924 XC(G=0): -2.6011 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2521 2.00000
2 -24.2004 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.719 20.512 0.057 0.029 -0.018 -0.073 -0.037 0.023
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-0.023 0.029 0.013 -10.207 0.056 -0.018 12.602 -0.075
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total augmentation occupancy for first ion, spin component: 1
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-0.020 -0.009 0.060 -0.077 0.405 0.017 -0.021 0.075
------------------------ 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 103.34601 1347.90466 -336.85736 -97.74893 -116.37065 -654.99559
Hartree 849.36762 1708.01344 522.46325 -54.88467 -78.92910 -458.80386
E(xc) -204.05442 -203.05753 -204.39396 -0.03360 -0.18109 -0.59641
Local -1539.60094 -3596.24332 -782.38571 145.70647 191.03543 1097.67142
n-local 13.49585 15.83258 14.67938 -2.69087 0.90035 2.62815
augment 8.03249 5.66561 8.31156 0.85367 0.06429 0.34475
Kinetic 758.96177 709.33170 767.87670 9.67052 3.33240 12.10151
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9185714 -5.0198034 -2.7730694 0.8725814 -0.1483820 -1.6500247
in kB -4.6760689 -8.0426153 -4.4429489 1.3980302 -0.2377343 -2.6436322
external PRESSURE = -5.7205444 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
-----------------------------------------------------------------------------------------------
-.538E+02 0.198E+03 0.705E+02 0.595E+02 -.216E+03 -.799E+02 -.583E+01 0.185E+02 0.944E+01 0.262E-03 -.131E-02 -.685E-03
-.104E+03 -.429E+02 0.110E+03 0.981E+02 0.451E+02 -.114E+03 0.619E+01 -.209E+01 0.401E+01 -.208E-03 0.458E-03 -.451E-03
0.664E+02 0.707E+02 -.188E+03 -.599E+02 -.788E+02 0.205E+03 -.659E+01 0.805E+01 -.173E+02 -.668E-04 -.208E-03 0.464E-03
0.108E+03 -.103E+03 0.463E+02 -.959E+02 0.826E+02 -.672E+02 -.121E+02 0.204E+02 0.211E+02 -.123E-03 0.529E-04 -.635E-03
0.117E+03 0.148E+03 -.977E+01 -.119E+03 -.150E+03 0.906E+01 0.133E+01 0.254E+01 0.689E+00 0.287E-03 0.102E-04 -.123E-03
-.174E+03 0.625E+02 0.465E+02 0.178E+03 -.634E+02 -.471E+02 -.375E+01 0.106E+01 0.565E+00 -.304E-03 -.262E-04 -.237E-03
0.965E+02 -.804E+02 -.143E+03 -.986E+02 0.813E+02 0.147E+03 0.194E+01 -.108E+01 -.342E+01 0.533E-04 -.148E-03 -.256E-04
-.546E+02 -.145E+03 0.610E+02 0.612E+02 0.152E+03 -.645E+02 -.634E+01 -.744E+01 0.349E+01 -.264E-05 -.932E-04 -.201E-03
0.981E+01 0.418E+02 -.283E+02 -.982E+01 -.443E+02 0.301E+02 -.412E-02 0.256E+01 -.186E+01 0.622E-05 -.119E-03 0.737E-05
0.445E+02 0.170E+02 0.272E+02 -.467E+02 -.170E+02 -.290E+02 0.242E+01 0.181E-01 0.190E+01 -.708E-04 -.319E-04 -.936E-04
-.306E+02 0.207E+02 0.420E+02 0.319E+02 -.218E+02 -.448E+02 -.117E+01 0.124E+01 0.270E+01 0.747E-04 -.137E-03 -.125E-03
-.462E+02 0.857E+01 -.268E+02 0.483E+02 -.861E+01 0.291E+02 -.216E+01 0.138E+00 -.225E+01 0.121E-03 -.552E-04 0.343E-04
0.507E+02 -.114E+02 -.179E+02 -.539E+02 0.118E+02 0.182E+02 0.319E+01 -.334E+00 -.277E+00 -.100E-03 0.816E-06 0.409E-04
-.118E+02 -.244E+02 -.484E+02 0.136E+02 0.258E+02 0.509E+02 -.169E+01 -.135E+01 -.245E+01 0.408E-04 0.761E-04 0.112E-03
0.746E+01 -.444E+02 0.115E+02 -.863E+01 0.463E+02 -.114E+02 0.122E+01 -.216E+01 -.991E-01 0.241E-04 0.118E-03 -.537E-04
-.874E+01 -.207E+02 0.463E+02 0.925E+01 0.211E+02 -.490E+02 -.174E+00 -.494E+00 0.291E+01 0.427E-04 0.973E-04 -.833E-04
-.377E+02 -.283E+02 -.205E+02 0.397E+02 0.292E+02 0.221E+02 -.200E+01 -.917E+00 -.194E+01 -.669E-05 0.971E-04 -.292E-04
0.450E+02 -.976E+02 0.361E+01 -.473E+02 0.105E+03 -.422E+01 0.222E+01 -.757E+01 0.497E+00 0.392E-04 -.170E-04 -.353E-04
-----------------------------------------------------------------------------------------------
0.233E+02 -.310E+02 -.177E+02 -.107E-12 0.171E-12 -.888E-14 -.233E+02 0.310E+02 0.177E+02 0.683E-04 -.123E-02 -.212E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71525 2.28052 4.89122 -0.088864 0.033624 0.027673
5.34725 4.83854 4.31765 -0.030196 0.065210 -0.013851
3.22102 3.58187 6.69374 -0.015843 -0.051098 -0.144520
3.27153 5.95515 5.33752 -0.273891 0.087138 0.160125
3.30578 2.24281 5.71719 -0.017474 -0.076814 -0.020286
5.94029 3.32883 4.49962 -0.271541 0.121607 -0.068117
2.84459 5.15871 6.76690 -0.165907 -0.164187 0.263204
5.09286 6.51779 4.28254 0.317657 0.155676 -0.023970
3.29658 1.03842 6.59937 -0.018270 0.123649 -0.055035
2.12173 2.24292 4.78685 0.249592 0.019370 0.121039
6.49388 2.77159 3.24035 0.058356 0.148357 -0.116023
6.96698 3.27276 5.58042 -0.032547 0.100131 0.031601
1.37672 5.33180 6.89521 -0.087047 0.064317 0.069355
3.60527 5.77804 7.87388 0.030040 0.022651 0.122892
4.16368 7.76333 4.44973 0.056520 -0.204987 -0.040428
5.22050 6.74791 2.79678 0.339766 -0.142002 0.178388
6.14129 6.97853 5.27420 -0.058704 -0.090361 -0.377830
2.97568 6.89567 5.30742 0.008352 -0.212282 -0.114219
-----------------------------------------------------------------------------------
total drift: -0.005342 0.026609 0.004812
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2386243302 eV
energy without entropy= -89.2511702338 energy(sigma->0) = -89.24280630
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.969 0.005 4.212
2 1.232 2.970 0.004 4.205
3 1.236 2.975 0.005 4.216
4 1.253 2.943 0.010 4.205
5 0.671 0.949 0.300 1.920
6 0.668 0.950 0.307 1.925
7 0.679 0.963 0.293 1.936
8 0.662 0.888 0.211 1.760
9 0.151 0.001 0.000 0.152
10 0.150 0.001 0.000 0.151
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.149 0.001 0.000 0.150
17 0.148 0.001 0.000 0.149
18 0.146 0.006 0.000 0.153
--------------------------------------------------
tot 9.14 15.62 1.14 25.90
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 158.585
User time (sec): 157.713
System time (sec): 0.872
Elapsed time (sec): 158.776
Maximum memory used (kb): 889160.
Average memory used (kb): N/A
Minor page faults: 169881
Major page faults: 0
Voluntary context switches: 2766