./iterations/neb0_image09_iter189_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 05:18:31
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 0.216 0.494- 6 1.64 5 1.64
2 0.568 0.452 0.401- 8 1.64 6 1.64
3 0.323 0.349 0.678- 7 1.65 5 1.65
4 0.375 0.578 0.543- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.299 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.511 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.336 0.097 0.671- 5 1.48
10 0.218 0.213 0.488- 5 1.49
11 0.660 0.229 0.325- 6 1.48
12 0.705 0.302 0.556- 6 1.49
13 0.154 0.541 0.659- 7 1.49
14 0.356 0.568 0.798- 7 1.49
15 0.319 0.906 0.426- 18 0.75
16 0.474 0.676 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.287 0.856 0.473- 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)
0.472096050 0.216292130 0.494008950
0.568286330 0.452228200 0.401480910
0.323174110 0.349191490 0.677611700
0.374864890 0.577970270 0.543036120
0.333435070 0.215473870 0.582130560
0.605564800 0.298013300 0.444523100
0.299357030 0.511999730 0.672897130
0.510732250 0.597433530 0.452406720
0.335551610 0.097101590 0.671464480
0.218205130 0.212705940 0.487677260
0.659502530 0.229227190 0.324619190
0.704535450 0.302045450 0.555876970
0.154085330 0.541044140 0.659448850
0.355775620 0.568263300 0.798407250
0.318644990 0.905842520 0.426442450
0.474180080 0.675530000 0.331839020
0.614943500 0.665899560 0.534000460
0.287151340 0.856255720 0.473186570
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)
0.47209605 0.21629213 0.49400895
0.56828633 0.45222820 0.40148091
0.32317411 0.34919149 0.67761170
0.37486489 0.57797027 0.54303612
0.33343507 0.21547387 0.58213056
0.60556480 0.29801330 0.44452310
0.29935703 0.51199973 0.67289713
0.51073225 0.59743353 0.45240672
0.33555161 0.09710159 0.67146448
0.21820513 0.21270594 0.48767726
0.65950253 0.22922719 0.32461919
0.70453545 0.30204545 0.55587697
0.15408533 0.54104414 0.65944885
0.35577562 0.56826330 0.79840725
0.31864499 0.90584252 0.42644245
0.47418008 0.67553000 0.33183902
0.61494350 0.66589956 0.53400046
0.28715134 0.85625572 0.47318657
position of ions in cartesian coordinates (Angst):
4.72096050 2.16292130 4.94008950
5.68286330 4.52228200 4.01480910
3.23174110 3.49191490 6.77611700
3.74864890 5.77970270 5.43036120
3.33435070 2.15473870 5.82130560
6.05564800 2.98013300 4.44523100
2.99357030 5.11999730 6.72897130
5.10732250 5.97433530 4.52406720
3.35551610 0.97101590 6.71464480
2.18205130 2.12705940 4.87677260
6.59502530 2.29227190 3.24619190
7.04535450 3.02045450 5.55876970
1.54085330 5.41044140 6.59448850
3.55775620 5.68263300 7.98407250
3.18644990 9.05842520 4.26442450
4.74180080 6.75530000 3.31839020
6.14943500 6.65899560 5.34000460
2.87151340 8.56255720 4.73186570
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1336
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) : 0.3742897E+03 (-0.1428210E+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 = 1069.75648522
-Hartree energ DENC = -2861.01538234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06423937
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01935320
eigenvalues EBANDS = -267.25984724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.28966621 eV
energy without entropy = 374.27031300 energy(sigma->0) = 374.28321514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3710372E+03 (-0.3583143E+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 = 1069.75648522
-Hartree energ DENC = -2861.01538234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06423937
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146560
eigenvalues EBANDS = -638.27920769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.25241815 eV
energy without entropy = 3.25095255 energy(sigma->0) = 3.25192962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9990288E+02 (-0.9957029E+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 = 1069.75648522
-Hartree energ DENC = -2861.01538234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06423937
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01454425
eigenvalues EBANDS = -738.19516211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.65045762 eV
energy without entropy = -96.66500187 energy(sigma->0) = -96.65530570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4616026E+01 (-0.4605335E+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 = 1069.75648522
-Hartree energ DENC = -2861.01538234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06423937
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01826182
eigenvalues EBANDS = -742.81490609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26648403 eV
energy without entropy = -101.28474584 energy(sigma->0) = -101.27257130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9092476E-01 (-0.9088380E-01)
number of electron 49.9999953 magnetization
augmentation part 2.7010211 magnetization
Broyden mixing:
rms(total) = 0.22712E+01 rms(broyden)= 0.22703E+01
rms(prec ) = 0.27746E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75648522
-Hartree energ DENC = -2861.01538234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06423937
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01790340
eigenvalues EBANDS = -742.90547243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35740879 eV
energy without entropy = -101.37531218 energy(sigma->0) = -101.36337659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8676271E+01 (-0.3093817E+01)
number of electron 49.9999957 magnetization
augmentation part 2.1324226 magnetization
Broyden mixing:
rms(total) = 0.11920E+01 rms(broyden)= 0.11916E+01
rms(prec ) = 0.13243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75648522
-Hartree energ DENC = -2963.04248504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90810273
PAW double counting = 3158.23520995 -3096.62902581
entropy T*S EENTRO = 0.01775866
eigenvalues EBANDS = -637.56233474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68113784 eV
energy without entropy = -92.69889649 energy(sigma->0) = -92.68705739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8711591E+00 (-0.1721032E+00)
number of electron 49.9999957 magnetization
augmentation part 2.0465320 magnetization
Broyden mixing:
rms(total) = 0.47947E+00 rms(broyden)= 0.47940E+00
rms(prec ) = 0.58313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.1125 1.4402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75648522
-Hartree energ DENC = -2989.43861094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09393054
PAW double counting = 4878.81833027 -4817.33804580
entropy T*S EENTRO = 0.01556181
eigenvalues EBANDS = -612.35278108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80997878 eV
energy without entropy = -91.82554059 energy(sigma->0) = -91.81516605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3756223E+00 (-0.5427761E-01)
number of electron 49.9999958 magnetization
augmentation part 2.0652182 magnetization
Broyden mixing:
rms(total) = 0.16289E+00 rms(broyden)= 0.16288E+00
rms(prec ) = 0.22170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1952 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75648522
-Hartree energ DENC = -3005.07269496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39999083
PAW double counting = 5649.85845982 -5588.39090966
entropy T*S EENTRO = 0.01422052
eigenvalues EBANDS = -597.63505946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43435649 eV
energy without entropy = -91.44857701 energy(sigma->0) = -91.43909666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8135293E-01 (-0.1313540E-01)
number of electron 49.9999958 magnetization
augmentation part 2.0675078 magnetization
Broyden mixing:
rms(total) = 0.42342E-01 rms(broyden)= 0.42321E-01
rms(prec ) = 0.85109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5774
2.4329 1.0967 1.0967 1.6833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75648522
-Hartree energ DENC = -3020.79544078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40395157
PAW double counting = 5952.26251415 -5890.84796786
entropy T*S EENTRO = 0.01418370
eigenvalues EBANDS = -582.78188076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35300356 eV
energy without entropy = -91.36718726 energy(sigma->0) = -91.35773146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8245138E-02 (-0.4434938E-02)
number of electron 49.9999958 magnetization
augmentation part 2.0569295 magnetization
Broyden mixing:
rms(total) = 0.29966E-01 rms(broyden)= 0.29954E-01
rms(prec ) = 0.52842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6398
2.4696 2.4696 0.9460 1.1570 1.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75648522
-Hartree energ DENC = -3030.61460521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78922197
PAW double counting = 5964.29730914 -5902.89798042
entropy T*S EENTRO = 0.01452579
eigenvalues EBANDS = -573.32486611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34475842 eV
energy without entropy = -91.35928422 energy(sigma->0) = -91.34960035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4334628E-02 (-0.1171828E-02)
number of electron 49.9999958 magnetization
augmentation part 2.0636634 magnetization
Broyden mixing:
rms(total) = 0.13051E-01 rms(broyden)= 0.13044E-01
rms(prec ) = 0.29135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6578
2.8036 1.9344 1.9344 0.9506 1.1620 1.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75648522
-Hartree energ DENC = -3031.85479591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70277489
PAW double counting = 5887.40414965 -5825.95952941
entropy T*S EENTRO = 0.01446467
eigenvalues EBANDS = -572.04779336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34909305 eV
energy without entropy = -91.36355772 energy(sigma->0) = -91.35391461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3256453E-02 (-0.2930813E-03)
number of electron 49.9999958 magnetization
augmentation part 2.0644695 magnetization
Broyden mixing:
rms(total) = 0.11211E-01 rms(broyden)= 0.11210E-01
rms(prec ) = 0.19294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7628
3.5208 2.5476 1.9929 0.9921 0.9921 1.1469 1.1469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75648522
-Hartree energ DENC = -3034.85546642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79794058
PAW double counting = 5901.45462340 -5840.00542153
entropy T*S EENTRO = 0.01442585
eigenvalues EBANDS = -569.15008781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35234950 eV
energy without entropy = -91.36677535 energy(sigma->0) = -91.35715812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3550411E-02 (-0.1304313E-03)
number of electron 49.9999958 magnetization
augmentation part 2.0622364 magnetization
Broyden mixing:
rms(total) = 0.41936E-02 rms(broyden)= 0.41910E-02
rms(prec ) = 0.87710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8451
4.3960 2.5588 2.1473 1.3307 0.9455 1.0507 1.1659 1.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75648522
-Hartree energ DENC = -3036.39406019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81099595
PAW double counting = 5901.81155980 -5840.36312615
entropy T*S EENTRO = 0.01447140
eigenvalues EBANDS = -567.62737714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35589991 eV
energy without entropy = -91.37037131 energy(sigma->0) = -91.36072371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3106092E-02 (-0.5839769E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0614854 magnetization
Broyden mixing:
rms(total) = 0.37583E-02 rms(broyden)= 0.37562E-02
rms(prec ) = 0.59477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8985
5.3722 2.6650 2.2811 1.4575 0.9263 1.1158 1.1158 1.0765 1.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75648522
-Hartree energ DENC = -3037.05828630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82039419
PAW double counting = 5908.55916972 -5847.11228435
entropy T*S EENTRO = 0.01449908
eigenvalues EBANDS = -566.97413477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35900601 eV
energy without entropy = -91.37350509 energy(sigma->0) = -91.36383903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1616884E-02 (-0.1533232E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0611717 magnetization
Broyden mixing:
rms(total) = 0.33320E-02 rms(broyden)= 0.33316E-02
rms(prec ) = 0.47065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9991
6.3034 2.8737 2.3938 1.9690 1.1805 1.1805 0.9560 0.9560 1.0889 1.0889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75648522
-Hartree energ DENC = -3037.24168844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82315522
PAW double counting = 5909.15654653 -5847.71097481
entropy T*S EENTRO = 0.01448224
eigenvalues EBANDS = -566.79378005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36062289 eV
energy without entropy = -91.37510513 energy(sigma->0) = -91.36545030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1330024E-02 (-0.3209174E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0624160 magnetization
Broyden mixing:
rms(total) = 0.19032E-02 rms(broyden)= 0.19010E-02
rms(prec ) = 0.26478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0189
6.8961 3.2269 2.5409 2.0046 1.1570 1.1570 0.9536 0.9536 1.2196 1.0494
1.0494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75648522
-Hartree energ DENC = -3037.10537130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80916899
PAW double counting = 5902.56917011 -5841.12082402
entropy T*S EENTRO = 0.01446324
eigenvalues EBANDS = -566.92019634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36195291 eV
energy without entropy = -91.37641615 energy(sigma->0) = -91.36677399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3655924E-03 (-0.7108688E-05)
number of electron 49.9999958 magnetization
augmentation part 2.0623702 magnetization
Broyden mixing:
rms(total) = 0.12230E-02 rms(broyden)= 0.12224E-02
rms(prec ) = 0.16071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0206
7.0332 3.4950 2.6538 2.2527 1.7019 1.0866 1.0866 1.1057 1.1057 0.8868
0.9195 0.9195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75648522
-Hartree energ DENC = -3037.11965459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80991511
PAW double counting = 5903.92991521 -5842.48217310
entropy T*S EENTRO = 0.01447936
eigenvalues EBANDS = -566.90643691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36231851 eV
energy without entropy = -91.37679786 energy(sigma->0) = -91.36714496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) :-0.2460715E-03 (-0.3874120E-05)
number of electron 49.9999958 magnetization
augmentation part 2.0622504 magnetization
Broyden mixing:
rms(total) = 0.10074E-02 rms(broyden)= 0.10072E-02
rms(prec ) = 0.12431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0615
7.4127 4.2453 2.6882 2.4134 1.8581 1.1698 1.1698 1.0871 1.0871 0.9152
0.9152 0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75648522
-Hartree energ DENC = -3037.08928452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80869905
PAW double counting = 5903.58317212 -5842.13535968
entropy T*S EENTRO = 0.01448053
eigenvalues EBANDS = -566.93590850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36256458 eV
energy without entropy = -91.37704510 energy(sigma->0) = -91.36739142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5682014E-04 (-0.8048869E-06)
number of electron 49.9999958 magnetization
augmentation part 2.0620774 magnetization
Broyden mixing:
rms(total) = 0.49108E-03 rms(broyden)= 0.49093E-03
rms(prec ) = 0.64283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0316
7.5701 4.3473 2.7293 2.3764 1.8689 1.0265 1.0265 1.1864 1.1864 1.1394
1.1394 0.9559 0.9451 0.9451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75648522
-Hartree energ DENC = -3037.09766068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80950765
PAW double counting = 5904.49389029 -5843.04642679
entropy T*S EENTRO = 0.01447882
eigenvalues EBANDS = -566.92804711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36262140 eV
energy without entropy = -91.37710022 energy(sigma->0) = -91.36744767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3294530E-04 (-0.1024853E-05)
number of electron 49.9999958 magnetization
augmentation part 2.0621092 magnetization
Broyden mixing:
rms(total) = 0.24286E-03 rms(broyden)= 0.24221E-03
rms(prec ) = 0.32718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0293
7.8033 4.6186 2.6497 2.6497 1.8087 1.7279 1.0001 1.0001 1.1407 1.1407
1.1061 1.1061 0.9293 0.9293 0.8296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75648522
-Hartree energ DENC = -3037.09493508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80941700
PAW double counting = 5904.46796184 -5843.02048304
entropy T*S EENTRO = 0.01447410
eigenvalues EBANDS = -566.93072557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36265434 eV
energy without entropy = -91.37712844 energy(sigma->0) = -91.36747904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1396237E-04 (-0.3038820E-06)
number of electron 49.9999958 magnetization
augmentation part 2.0620899 magnetization
Broyden mixing:
rms(total) = 0.31009E-03 rms(broyden)= 0.31006E-03
rms(prec ) = 0.39049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9953
7.8914 4.6889 2.7135 2.6420 1.9256 1.9256 1.0153 1.0153 1.1582 1.1582
1.0675 1.0675 0.9313 0.9313 0.8964 0.8964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75648522
-Hartree energ DENC = -3037.09542570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80947396
PAW double counting = 5904.62020583 -5843.17281715
entropy T*S EENTRO = 0.01447454
eigenvalues EBANDS = -566.93021620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36266831 eV
energy without entropy = -91.37714285 energy(sigma->0) = -91.36749315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3936828E-05 (-0.5819189E-07)
number of electron 49.9999958 magnetization
augmentation part 2.0620899 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.75648522
-Hartree energ DENC = -3037.09433991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80940415
PAW double counting = 5904.68004923 -5843.23265754
entropy T*S EENTRO = 0.01447516
eigenvalues EBANDS = -566.93123975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36267224 eV
energy without entropy = -91.37714740 energy(sigma->0) = -91.36749729
--------------------------------------------------------------------------------------------------------
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 -79.7023 2 -79.7081 3 -79.7221 4 -79.7648 5 -93.1395
6 -93.1352 7 -93.1666 8 -93.1530 9 -39.6788 10 -39.6606
11 -39.6912 12 -39.6373 13 -39.7003 14 -39.6980 15 -40.4262
16 -39.6820 17 -39.6757 18 -40.4307
E-fermi : -5.7227 XC(G=0): -2.5999 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3281 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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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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-16.766 20.572 0.049 0.024 -0.003 -0.062 -0.030 0.004
-0.039 0.049 -10.248 0.013 -0.037 12.660 -0.018 0.050
-0.019 0.024 0.013 -10.255 0.065 -0.018 12.668 -0.086
0.002 -0.003 -0.037 0.065 -10.349 0.050 -0.086 12.794
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0.023 -0.030 -0.018 12.668 -0.086 0.024 -15.569 0.116
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total augmentation occupancy for first ion, spin component: 1
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0.135 0.126 2.261 -0.030 0.074 0.276 -0.019 0.051
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-0.003 -0.002 0.051 -0.088 0.415 0.015 -0.025 0.078
------------------------ 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 112.63940 1221.93269 -264.81772 -39.32940 -44.03889 -738.93289
Hartree 813.93752 1673.94563 549.21009 -34.57360 -27.68964 -476.75607
E(xc) -204.58281 -204.01069 -204.78013 0.03877 -0.10698 -0.67512
Local -1505.92913 -3454.50919 -872.24464 75.73617 67.64422 1189.67022
n-local 14.95201 14.29952 15.13906 -0.33795 0.38575 0.97954
augment 7.63377 6.97520 7.92763 0.00222 0.05603 0.80252
Kinetic 750.75059 731.22286 759.05270 -1.62196 3.72701 24.82496
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0655939 -2.6109333 -2.9799762 -0.0857428 -0.0225078 -0.0868372
in kB -4.9116251 -4.1831782 -4.7744504 -0.1373752 -0.0360615 -0.1391286
external PRESSURE = -4.6230846 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.183E+03 0.578E+02 0.359E+02 -.199E+03 -.654E+02 -.934E+00 0.158E+02 0.760E+01 0.377E-04 0.439E-03 0.339E-03
-.126E+03 -.444E+02 0.165E+03 0.129E+03 0.461E+02 -.184E+03 -.387E+01 -.165E+01 0.187E+02 0.131E-03 0.286E-03 -.482E-03
0.807E+02 0.583E+02 -.190E+03 -.780E+02 -.641E+02 0.210E+03 -.275E+01 0.582E+01 -.196E+02 -.538E-04 0.327E-04 0.758E-03
0.882E+02 -.156E+03 0.156E+02 -.100E+03 0.166E+03 -.237E+02 0.119E+02 -.915E+01 0.807E+01 0.498E-05 0.186E-03 0.538E-04
0.114E+03 0.140E+03 -.173E+02 -.116E+03 -.142E+03 0.173E+02 0.257E+01 0.232E+01 0.243E-01 -.102E-02 0.489E-03 0.111E-02
-.166E+03 0.803E+02 0.406E+02 0.170E+03 -.814E+02 -.405E+02 -.334E+01 0.112E+01 -.137E+00 0.799E-03 0.114E-02 -.492E-03
0.107E+03 -.915E+02 -.131E+03 -.109E+03 0.932E+02 0.133E+03 0.166E+01 -.170E+01 -.222E+01 0.244E-03 -.420E-03 -.708E-04
-.759E+02 -.155E+03 0.576E+02 0.777E+02 0.158E+03 -.584E+02 -.172E+01 -.300E+01 0.777E+00 -.953E-04 -.446E-03 -.199E-04
0.891E+01 0.412E+02 -.308E+02 -.886E+01 -.438E+02 0.327E+02 -.514E-01 0.257E+01 -.194E+01 -.780E-04 -.429E-04 0.976E-04
0.453E+02 0.154E+02 0.267E+02 -.478E+02 -.155E+02 -.287E+02 0.244E+01 0.673E-01 0.200E+01 -.982E-04 0.138E-04 0.448E-04
-.293E+02 0.260E+02 0.394E+02 0.305E+02 -.275E+02 -.421E+02 -.117E+01 0.149E+01 0.261E+01 0.752E-04 0.265E-04 -.972E-04
-.455E+02 0.828E+01 -.283E+02 0.476E+02 -.822E+01 0.307E+02 -.209E+01 -.825E-01 -.235E+01 0.780E-04 0.704E-04 0.349E-04
0.507E+02 -.164E+02 -.875E+01 -.539E+02 0.171E+02 0.845E+01 0.311E+01 -.622E+00 0.287E+00 0.111E-05 -.222E-04 0.476E-04
-.596E+01 -.240E+02 -.486E+02 0.717E+01 0.252E+02 0.513E+02 -.121E+01 -.120E+01 -.270E+01 0.118E-04 -.141E-06 0.252E-04
0.947E+00 -.131E+02 0.221E+02 0.117E+01 0.164E+02 -.253E+02 -.212E+01 -.332E+01 0.316E+01 0.244E-04 -.338E-04 0.275E-04
0.295E+01 -.324E+02 0.425E+02 -.376E+01 0.341E+02 -.452E+02 0.804E+00 -.170E+01 0.263E+01 0.191E-04 0.256E-05 -.248E-04
-.391E+02 -.328E+02 -.185E+02 0.413E+02 0.343E+02 0.202E+02 -.221E+01 -.146E+01 -.172E+01 -.362E-04 -.170E-04 0.141E-05
0.208E+02 0.527E+01 -.638E+01 -.229E+02 -.863E+01 0.953E+01 0.213E+01 0.335E+01 -.314E+01 0.450E-04 -.712E-05 0.321E-04
-----------------------------------------------------------------------------------------------
-.314E+01 -.871E+01 -.121E+02 0.000E+00 -.799E-13 0.533E-14 0.313E+01 0.870E+01 0.121E+02 0.952E-04 0.170E-02 0.139E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72096 2.16292 4.94009 -0.020529 -0.009302 -0.001849
5.68286 4.52228 4.01481 -0.007301 -0.017800 0.000807
3.23174 3.49191 6.77612 -0.004266 0.043501 -0.006153
3.74865 5.77970 5.43036 0.030682 0.047551 -0.052128
3.33435 2.15474 5.82131 0.018266 -0.021136 -0.001936
6.05565 2.98013 4.44523 0.020073 -0.005117 -0.004047
2.99357 5.12000 6.72897 -0.028456 -0.027781 0.055980
5.10732 5.97434 4.52407 -0.015037 0.002574 -0.009954
3.35552 0.97102 6.71464 -0.006972 -0.010983 0.013774
2.18205 2.12706 4.87677 0.007621 -0.010901 0.003990
6.59503 2.29227 3.24619 -0.009077 -0.003010 -0.001448
7.04535 3.02045 5.55877 0.008649 -0.018452 0.010438
1.54085 5.41044 6.59449 0.008640 0.000322 -0.012410
3.55776 5.68263 7.98407 0.007480 0.003728 0.006642
3.18645 9.05843 4.26442 0.001853 0.025052 -0.018020
4.74180 6.75530 3.31839 0.000303 0.008020 -0.008467
6.14944 6.65900 5.34000 0.000179 -0.005813 0.016781
2.87151 8.56256 4.73187 -0.012108 -0.000451 0.007998
-----------------------------------------------------------------------------------
total drift: -0.014837 -0.006592 0.014622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3626722424 eV
energy without entropy= -91.3771473990 energy(sigma->0) = -91.36749729
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.235 2.977 0.005 4.217
5 0.673 0.956 0.305 1.933
6 0.672 0.957 0.307 1.935
7 0.673 0.957 0.306 1.936
8 0.672 0.956 0.306 1.934
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 159.694
User time (sec): 158.950
System time (sec): 0.744
Elapsed time (sec): 159.843
Maximum memory used (kb): 884144.
Average memory used (kb): N/A
Minor page faults: 150882
Major page faults: 0
Voluntary context switches: 2258