iterations/neb0_image08_iter129_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 02:29:52
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 0.471 0.221 0.490- 5 1.64 6 1.65
2 0.570 0.459 0.403- 6 1.64 8 1.65
3 0.325 0.350 0.679- 7 1.64 5 1.65
4 0.374 0.580 0.544- 8 1.64 7 1.65
5 0.331 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.305 0.446- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.300 0.513 0.676- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.509 0.604 0.453- 16 1.48 17 1.49 4 1.64 2 1.65
9 0.328 0.098 0.660- 5 1.48
10 0.216 0.226 0.482- 5 1.49
11 0.662 0.236 0.327- 6 1.49
12 0.702 0.311 0.560- 6 1.50
13 0.155 0.542 0.664- 7 1.49
14 0.358 0.569 0.801- 7 1.49
15 0.332 0.865 0.430- 18 0.75
16 0.472 0.678 0.330- 8 1.48
17 0.609 0.678 0.536- 8 1.49
18 0.291 0.817 0.472- 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)
0.470714040 0.221400790 0.490204130
0.569724250 0.459351540 0.403129690
0.324561720 0.350079860 0.679143100
0.373539880 0.580019550 0.543808460
0.331419180 0.220520470 0.576810980
0.605729360 0.304990990 0.446060900
0.300246610 0.512700550 0.675877600
0.508827360 0.603936560 0.453358060
0.328401950 0.097752650 0.659915580
0.216147800 0.226331110 0.482452910
0.662322750 0.236386630 0.326865070
0.701968610 0.310699120 0.560397100
0.154848570 0.541517930 0.664263990
0.358040090 0.568681630 0.800930140
0.331628060 0.864767080 0.430266810
0.472044810 0.678157870 0.330491550
0.609057890 0.678350400 0.535550100
0.290863260 0.816873250 0.471531760
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)
0.47071404 0.22140079 0.49020413
0.56972425 0.45935154 0.40312969
0.32456172 0.35007986 0.67914310
0.37353988 0.58001955 0.54380846
0.33141918 0.22052047 0.57681098
0.60572936 0.30499099 0.44606090
0.30024661 0.51270055 0.67587760
0.50882736 0.60393656 0.45335806
0.32840195 0.09775265 0.65991558
0.21614780 0.22633111 0.48245291
0.66232275 0.23638663 0.32686507
0.70196861 0.31069912 0.56039710
0.15484857 0.54151793 0.66426399
0.35804009 0.56868163 0.80093014
0.33162806 0.86476708 0.43026681
0.47204481 0.67815787 0.33049155
0.60905789 0.67835040 0.53555010
0.29086326 0.81687325 0.47153176
position of ions in cartesian coordinates (Angst):
4.70714040 2.21400790 4.90204130
5.69724250 4.59351540 4.03129690
3.24561720 3.50079860 6.79143100
3.73539880 5.80019550 5.43808460
3.31419180 2.20520470 5.76810980
6.05729360 3.04990990 4.46060900
3.00246610 5.12700550 6.75877600
5.08827360 6.03936560 4.53358060
3.28401950 0.97752650 6.59915580
2.16147800 2.26331110 4.82452910
6.62322750 2.36386630 3.26865070
7.01968610 3.10699120 5.60397100
1.54848570 5.41517930 6.64263990
3.58040090 5.68681630 8.00930140
3.31628060 8.64767080 4.30266810
4.72044810 6.78157870 3.30491550
6.09057890 6.78350400 5.35550100
2.90863260 8.16873250 4.71531760
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4061 (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) : 0.3743433E+03 (-0.1427578E+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 = 1077.24565356
-Hartree energ DENC = -2869.54170756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07810421
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00624929
eigenvalues EBANDS = -266.16981527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.34330223 eV
energy without entropy = 374.33705294 energy(sigma->0) = 374.34121914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3704021E+03 (-0.3566361E+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 = 1077.24565356
-Hartree energ DENC = -2869.54170756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07810421
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00534493
eigenvalues EBANDS = -636.57100449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.94120865 eV
energy without entropy = 3.93586372 energy(sigma->0) = 3.93942700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1006050E+03 (-0.1002571E+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 = 1077.24565356
-Hartree energ DENC = -2869.54170756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07810421
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01555221
eigenvalues EBANDS = -737.18618579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.66376537 eV
energy without entropy = -96.67931758 energy(sigma->0) = -96.66894944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4483928E+01 (-0.4472590E+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 = 1077.24565356
-Hartree energ DENC = -2869.54170756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07810421
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01923417
eigenvalues EBANDS = -741.67379601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14769363 eV
energy without entropy = -101.16692780 energy(sigma->0) = -101.15410502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8941727E-01 (-0.8938107E-01)
number of electron 50.0000182 magnetization
augmentation part 2.6965555 magnetization
Broyden mixing:
rms(total) = 0.22609E+01 rms(broyden)= 0.22600E+01
rms(prec ) = 0.27642E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.24565356
-Hartree energ DENC = -2869.54170756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07810421
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01884318
eigenvalues EBANDS = -741.76282229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23711091 eV
energy without entropy = -101.25595408 energy(sigma->0) = -101.24339196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8615746E+01 (-0.3084763E+01)
number of electron 50.0000154 magnetization
augmentation part 2.1270087 magnetization
Broyden mixing:
rms(total) = 0.11836E+01 rms(broyden)= 0.11833E+01
rms(prec ) = 0.13160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
1.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.24565356
-Hartree energ DENC = -2971.19889174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88715393
PAW double counting = 3144.93258085 -3083.31347525
entropy T*S EENTRO = 0.01935847
eigenvalues EBANDS = -636.82889615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62136514 eV
energy without entropy = -92.64072361 energy(sigma->0) = -92.62781797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8586804E+00 (-0.1697465E+00)
number of electron 50.0000152 magnetization
augmentation part 2.0415422 magnetization
Broyden mixing:
rms(total) = 0.47943E+00 rms(broyden)= 0.47936E+00
rms(prec ) = 0.58370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.1155 1.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.24565356
-Hartree energ DENC = -2997.35353436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04279949
PAW double counting = 4839.22923991 -4777.72945764
entropy T*S EENTRO = 0.01661453
eigenvalues EBANDS = -611.84915143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76268473 eV
energy without entropy = -91.77929926 energy(sigma->0) = -91.76822291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3769316E+00 (-0.5564223E-01)
number of electron 50.0000153 magnetization
augmentation part 2.0609864 magnetization
Broyden mixing:
rms(total) = 0.16197E+00 rms(broyden)= 0.16196E+00
rms(prec ) = 0.22130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
2.1912 1.1104 1.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.24565356
-Hartree energ DENC = -3012.98564565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34245614
PAW double counting = 5600.14671257 -5538.65575547
entropy T*S EENTRO = 0.01479006
eigenvalues EBANDS = -597.12911550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38575310 eV
energy without entropy = -91.40054316 energy(sigma->0) = -91.39068312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8183572E-01 (-0.1303385E-01)
number of electron 50.0000153 magnetization
augmentation part 2.0628674 magnetization
Broyden mixing:
rms(total) = 0.42370E-01 rms(broyden)= 0.42349E-01
rms(prec ) = 0.85526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5895
2.4560 1.0955 1.0955 1.7111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.24565356
-Hartree energ DENC = -3028.75382254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34150763
PAW double counting = 5896.58555958 -5835.14804543
entropy T*S EENTRO = 0.01465414
eigenvalues EBANDS = -582.22457551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30391737 eV
energy without entropy = -91.31857151 energy(sigma->0) = -91.30880209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8840777E-02 (-0.4545629E-02)
number of electron 50.0000152 magnetization
augmentation part 2.0523272 magnetization
Broyden mixing:
rms(total) = 0.30245E-01 rms(broyden)= 0.30233E-01
rms(prec ) = 0.52965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6611
2.5105 2.5105 0.9560 1.1642 1.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.24565356
-Hartree energ DENC = -3038.79202661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73726104
PAW double counting = 5909.74440560 -5848.32208296
entropy T*S EENTRO = 0.01503337
eigenvalues EBANDS = -572.55847179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29507660 eV
energy without entropy = -91.31010997 energy(sigma->0) = -91.30008772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4855415E-02 (-0.1386644E-02)
number of electron 50.0000152 magnetization
augmentation part 2.0599689 magnetization
Broyden mixing:
rms(total) = 0.15704E-01 rms(broyden)= 0.15695E-01
rms(prec ) = 0.30309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6602
2.7804 1.9565 1.9565 0.9524 1.1576 1.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.24565356
-Hartree energ DENC = -3039.96638248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63389472
PAW double counting = 5822.06301985 -5760.59207174
entropy T*S EENTRO = 0.01496958
eigenvalues EBANDS = -571.33416671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29993201 eV
energy without entropy = -91.31490159 energy(sigma->0) = -91.30492187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2782060E-02 (-0.2837667E-03)
number of electron 50.0000152 magnetization
augmentation part 2.0598897 magnetization
Broyden mixing:
rms(total) = 0.10700E-01 rms(broyden)= 0.10699E-01
rms(prec ) = 0.19148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7745
3.5935 2.5219 2.0529 1.1447 1.1447 0.9820 0.9820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.24565356
-Hartree energ DENC = -3042.86593952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73895324
PAW double counting = 5846.29507900 -5784.82356556
entropy T*S EENTRO = 0.01490332
eigenvalues EBANDS = -568.54294930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30271407 eV
energy without entropy = -91.31761739 energy(sigma->0) = -91.30768184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.3431043E-02 (-0.1481878E-03)
number of electron 50.0000152 magnetization
augmentation part 2.0577214 magnetization
Broyden mixing:
rms(total) = 0.47711E-02 rms(broyden)= 0.47681E-02
rms(prec ) = 0.93119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7939
3.9584 2.4781 2.1208 0.9375 1.2807 1.1828 1.1964 1.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.24565356
-Hartree energ DENC = -3044.50594256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75598025
PAW double counting = 5845.25433774 -5783.78285458
entropy T*S EENTRO = 0.01494799
eigenvalues EBANDS = -566.92341871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30614511 eV
energy without entropy = -91.32109310 energy(sigma->0) = -91.31112778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3488807E-02 (-0.8533513E-04)
number of electron 50.0000152 magnetization
augmentation part 2.0577210 magnetization
Broyden mixing:
rms(total) = 0.39154E-02 rms(broyden)= 0.39130E-02
rms(prec ) = 0.62577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8905
5.3355 2.6320 2.3700 1.4987 0.9048 1.0678 1.0678 1.0692 1.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.24565356
-Hartree energ DENC = -3045.02644355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75607894
PAW double counting = 5849.30115676 -5787.83023606
entropy T*S EENTRO = 0.01502543
eigenvalues EBANDS = -566.40602020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30963392 eV
energy without entropy = -91.32465935 energy(sigma->0) = -91.31464240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1259038E-02 (-0.2759118E-04)
number of electron 50.0000152 magnetization
augmentation part 2.0567134 magnetization
Broyden mixing:
rms(total) = 0.38993E-02 rms(broyden)= 0.38983E-02
rms(prec ) = 0.53860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8854
5.8215 2.7163 2.2508 1.8608 1.1160 1.1160 0.9348 0.9348 1.0514 1.0514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.24565356
-Hartree energ DENC = -3045.37350680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76829179
PAW double counting = 5854.64322846 -5793.17542801
entropy T*S EENTRO = 0.01500487
eigenvalues EBANDS = -566.06928803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31089296 eV
energy without entropy = -91.32589783 energy(sigma->0) = -91.31589458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1094096E-02 (-0.2851119E-04)
number of electron 50.0000152 magnetization
augmentation part 2.0573934 magnetization
Broyden mixing:
rms(total) = 0.15927E-02 rms(broyden)= 0.15902E-02
rms(prec ) = 0.25897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9858
6.8144 3.1388 2.5354 1.9209 1.1652 1.1652 1.2261 0.9758 0.9503 0.9759
0.9759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.24565356
-Hartree energ DENC = -3045.25417192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75675810
PAW double counting = 5848.76635721 -5787.29637466
entropy T*S EENTRO = 0.01496408
eigenvalues EBANDS = -566.18032461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31198706 eV
energy without entropy = -91.32695113 energy(sigma->0) = -91.31697508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.6725038E-03 (-0.7943994E-05)
number of electron 50.0000152 magnetization
augmentation part 2.0577528 magnetization
Broyden mixing:
rms(total) = 0.14490E-02 rms(broyden)= 0.14486E-02
rms(prec ) = 0.19215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9683
6.9603 3.2908 2.5292 2.1189 1.6038 1.1392 1.1392 0.9657 0.9657 0.9201
0.9937 0.9937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.24565356
-Hartree energ DENC = -3045.21081618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75321546
PAW double counting = 5848.13368108 -5786.66312287
entropy T*S EENTRO = 0.01496733
eigenvalues EBANDS = -566.22138915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31265956 eV
energy without entropy = -91.32762688 energy(sigma->0) = -91.31764867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2634025E-03 (-0.4320097E-05)
number of electron 50.0000152 magnetization
augmentation part 2.0578585 magnetization
Broyden mixing:
rms(total) = 0.11028E-02 rms(broyden)= 0.11023E-02
rms(prec ) = 0.13841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0085
7.1611 3.8801 2.4965 2.4965 1.7805 1.1593 1.1593 1.0736 1.0736 0.9299
0.9299 0.9854 0.9854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.24565356
-Hartree energ DENC = -3045.16348800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75047248
PAW double counting = 5847.12811283 -5785.65711897
entropy T*S EENTRO = 0.01498052
eigenvalues EBANDS = -566.26668657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31292296 eV
energy without entropy = -91.32790348 energy(sigma->0) = -91.31791647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1131369E-03 (-0.1789796E-05)
number of electron 50.0000152 magnetization
augmentation part 2.0576410 magnetization
Broyden mixing:
rms(total) = 0.57286E-03 rms(broyden)= 0.57261E-03
rms(prec ) = 0.72863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0234
7.6437 4.3198 2.7091 2.3881 1.8557 0.9934 0.9934 1.1902 1.1902 1.0594
1.0594 1.0242 0.9501 0.9501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.24565356
-Hartree energ DENC = -3045.18178735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75183769
PAW double counting = 5848.09501561 -5786.62455767
entropy T*S EENTRO = 0.01498504
eigenvalues EBANDS = -566.24933419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31303610 eV
energy without entropy = -91.32802114 energy(sigma->0) = -91.31803111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3329590E-04 (-0.6857909E-06)
number of electron 50.0000152 magnetization
augmentation part 2.0574959 magnetization
Broyden mixing:
rms(total) = 0.31325E-03 rms(broyden)= 0.31304E-03
rms(prec ) = 0.41432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0304
7.6696 4.5691 2.5011 2.5011 2.1573 1.0201 1.0201 1.2823 1.2823 1.2798
1.2798 1.0543 0.9470 0.9463 0.9463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.24565356
-Hartree energ DENC = -3045.19421618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75279976
PAW double counting = 5848.73536289 -5787.26512193
entropy T*S EENTRO = 0.01498176
eigenvalues EBANDS = -566.23768044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31306939 eV
energy without entropy = -91.32805116 energy(sigma->0) = -91.31806332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.2498532E-04 (-0.6047703E-06)
number of electron 50.0000152 magnetization
augmentation part 2.0575261 magnetization
Broyden mixing:
rms(total) = 0.21594E-03 rms(broyden)= 0.21566E-03
rms(prec ) = 0.27926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0277
7.8794 4.8315 2.7519 2.7519 2.0746 1.8365 1.0182 1.0182 1.2116 1.2116
1.1121 1.1121 0.9189 0.9189 0.8979 0.8979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.24565356
-Hartree energ DENC = -3045.18389661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75239532
PAW double counting = 5848.41291000 -5786.94254459
entropy T*S EENTRO = 0.01497511
eigenvalues EBANDS = -566.24773837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31309438 eV
energy without entropy = -91.32806949 energy(sigma->0) = -91.31808608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5513545E-05 (-0.1867969E-06)
number of electron 50.0000152 magnetization
augmentation part 2.0575261 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.24565356
-Hartree energ DENC = -3045.18383589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75234428
PAW double counting = 5848.38038991 -5786.91002201
entropy T*S EENTRO = 0.01497617
eigenvalues EBANDS = -566.24775711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31309989 eV
energy without entropy = -91.32807606 energy(sigma->0) = -91.31809195
--------------------------------------------------------------------------------------------------------
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 -79.7115 2 -79.6873 3 -79.7224 4 -79.7252 5 -93.1471
6 -93.1522 7 -93.1895 8 -93.1518 9 -39.6945 10 -39.6638
11 -39.6798 12 -39.6395 13 -39.7144 14 -39.7333 15 -40.3681
16 -39.6644 17 -39.6865 18 -40.3897
E-fermi : -5.7367 XC(G=0): -2.5956 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3046 2.00000
2 -23.7871 2.00000
3 -23.7704 2.00000
4 -23.2312 2.00000
5 -14.2656 2.00000
6 -13.0888 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.767 20.574 0.050 0.027 -0.004 -0.063 -0.034 0.005
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0.003 -0.004 -0.038 0.061 -10.353 0.051 -0.082 12.800
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total augmentation occupancy for first ion, spin component: 1
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-0.005 -0.002 0.052 -0.084 0.416 0.015 -0.024 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 121.22823 1212.42422 -256.40892 -40.50633 -47.63613 -728.68643
Hartree 819.59855 1667.60673 557.98184 -38.49958 -32.98442 -472.43351
E(xc) -204.45788 -203.92264 -204.70489 0.04010 -0.10044 -0.67396
Local -1518.93366 -3439.47862 -889.88923 81.67316 77.16192 1175.75166
n-local 14.65629 14.54967 15.13662 -0.26898 0.50352 1.04906
augment 7.61234 6.94089 7.89176 -0.04364 0.03684 0.76730
Kinetic 749.52804 731.55120 758.76988 -3.06727 2.88348 24.31094
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2350367 -2.7954853 -3.6898917 -0.6725421 -0.1352359 0.0850701
in kB -5.1831025 -4.4788632 -5.9118609 -1.0775317 -0.2166718 0.1362974
external PRESSURE = -5.1912755 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
-----------------------------------------------------------------------------------------------
-.338E+02 0.185E+03 0.649E+02 0.351E+02 -.201E+03 -.736E+02 -.118E+01 0.161E+02 0.867E+01 0.193E-03 0.237E-03 0.198E-03
-.131E+03 -.459E+02 0.162E+03 0.135E+03 0.481E+02 -.181E+03 -.450E+01 -.210E+01 0.187E+02 0.209E-03 0.203E-03 -.471E-03
0.761E+02 0.650E+02 -.194E+03 -.726E+02 -.720E+02 0.215E+03 -.349E+01 0.693E+01 -.204E+02 -.208E-03 0.746E-04 0.542E-03
0.910E+02 -.149E+03 0.120E+02 -.104E+03 0.157E+03 -.198E+02 0.125E+02 -.829E+01 0.802E+01 0.631E-04 0.253E-03 0.141E-03
0.117E+03 0.139E+03 -.104E+02 -.120E+03 -.141E+03 0.101E+02 0.254E+01 0.235E+01 0.330E+00 -.116E-02 0.229E-03 0.103E-02
-.166E+03 0.812E+02 0.363E+02 0.170E+03 -.821E+02 -.363E+02 -.340E+01 0.757E+00 0.657E-02 0.920E-03 0.135E-02 -.554E-03
0.104E+03 -.907E+02 -.133E+03 -.106E+03 0.921E+02 0.135E+03 0.199E+01 -.128E+01 -.268E+01 0.101E-03 -.235E-03 0.950E-04
-.758E+02 -.155E+03 0.570E+02 0.772E+02 0.158E+03 -.580E+02 -.133E+01 -.310E+01 0.969E+00 0.157E-03 -.530E-03 -.195E-03
0.108E+02 0.421E+02 -.279E+02 -.109E+02 -.448E+02 0.298E+02 0.649E-01 0.267E+01 -.181E+01 -.688E-04 -.482E-04 0.738E-04
0.455E+02 0.141E+02 0.276E+02 -.479E+02 -.140E+02 -.296E+02 0.244E+01 -.111E+00 0.200E+01 -.866E-04 0.102E-06 0.390E-04
-.301E+02 0.258E+02 0.389E+02 0.313E+02 -.273E+02 -.414E+02 -.121E+01 0.148E+01 0.258E+01 0.599E-04 0.377E-04 -.724E-04
-.449E+02 0.806E+01 -.294E+02 0.468E+02 -.801E+01 0.317E+02 -.202E+01 -.133E+00 -.238E+01 0.611E-04 0.663E-04 0.164E-04
0.509E+02 -.161E+02 -.980E+01 -.540E+02 0.168E+02 0.954E+01 0.312E+01 -.616E+00 0.249E+00 0.101E-04 -.133E-04 0.543E-04
-.648E+01 -.236E+02 -.486E+02 0.773E+01 0.248E+02 0.513E+02 -.123E+01 -.120E+01 -.269E+01 -.118E-05 0.315E-05 0.194E-04
-.114E+01 -.214E+02 0.204E+02 0.378E+01 0.246E+02 -.231E+02 -.272E+01 -.320E+01 0.277E+01 0.851E-06 -.278E-04 0.452E-04
0.283E+01 -.314E+02 0.436E+02 -.364E+01 0.331E+02 -.463E+02 0.806E+00 -.161E+01 0.269E+01 0.371E-04 -.137E-04 -.170E-04
-.381E+02 -.337E+02 -.185E+02 0.401E+02 0.352E+02 0.202E+02 -.209E+01 -.158E+01 -.172E+01 -.376E-04 -.230E-04 -.169E-04
0.257E+02 -.379E+01 -.377E+01 -.284E+02 0.649E+00 0.651E+01 0.274E+01 0.323E+01 -.276E+01 0.518E-04 0.292E-04 0.137E-04
-----------------------------------------------------------------------------------------------
-.302E+01 -.103E+02 -.126E+02 -.533E-13 0.180E-12 -.435E-13 0.300E+01 0.103E+02 0.126E+02 0.298E-03 0.159E-02 0.939E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70714 2.21401 4.90204 0.161093 0.084224 -0.038077
5.69724 4.59352 4.03130 -0.006667 0.104204 0.051685
3.24562 3.50080 6.79143 0.022186 -0.078926 -0.073918
3.73540 5.80020 5.43808 -0.119281 -0.113689 0.232454
3.31419 2.20520 5.76811 -0.062631 0.050432 0.090088
6.05729 3.04991 4.46061 -0.007351 -0.074608 0.015947
3.00247 5.12701 6.75878 0.102688 0.137995 -0.210016
5.08827 6.03937 4.53358 -0.004742 -0.109162 -0.043418
3.28402 0.97753 6.59916 0.008993 -0.016589 0.023374
2.16148 2.26331 4.82453 0.028591 -0.005321 -0.012487
6.62323 2.36387 3.26865 0.001292 0.030088 0.063768
7.01969 3.10699 5.60397 -0.063020 -0.091126 -0.044536
1.54849 5.41518 6.64264 -0.001671 0.009132 -0.011263
3.58040 5.68682 8.00930 0.021394 0.000474 -0.014328
3.31628 8.64767 4.30267 -0.072177 0.055533 0.023337
4.72045 6.78158 3.30492 -0.005540 0.013902 0.014849
6.09058 6.78350 5.35550 -0.004187 -0.091809 -0.043029
2.90863 8.16873 4.71532 0.001031 0.095246 -0.024430
-----------------------------------------------------------------------------------
total drift: -0.015373 0.011353 -0.002547
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3130998936 eV
energy without entropy= -91.3280760591 energy(sigma->0) = -91.31809195
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.214
2 1.236 2.972 0.005 4.214
3 1.238 2.966 0.005 4.210
4 1.235 2.973 0.005 4.212
5 0.673 0.956 0.303 1.932
6 0.671 0.952 0.304 1.927
7 0.673 0.952 0.301 1.926
8 0.672 0.953 0.303 1.928
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 0.151 0.001 0.000 0.152
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 0.159
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.71 1.23 26.10
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 158.330
User time (sec): 157.394
System time (sec): 0.936
Elapsed time (sec): 158.539
Maximum memory used (kb): 883596.
Average memory used (kb): N/A
Minor page faults: 180222
Major page faults: 0
Voluntary context switches: 4585