iterations/neb0_image09_iter155_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 03:43:03
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 0.217 0.494- 5 1.64 6 1.64
2 0.567 0.453 0.400- 8 1.64 6 1.64
3 0.324 0.350 0.678- 7 1.65 5 1.65
4 0.373 0.579 0.543- 7 1.63 8 1.66
5 0.334 0.216 0.583- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.605 0.299 0.444- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.299 0.513 0.673- 13 1.49 14 1.49 4 1.63 3 1.65
8 0.510 0.598 0.451- 16 1.48 17 1.49 2 1.64 4 1.66
9 0.336 0.097 0.672- 5 1.48
10 0.219 0.213 0.489- 5 1.49
11 0.660 0.229 0.325- 6 1.49
12 0.704 0.303 0.556- 6 1.49
13 0.154 0.541 0.657- 7 1.49
14 0.355 0.569 0.798- 7 1.49
15 0.320 0.899 0.423- 18 0.75
16 0.473 0.678 0.332- 8 1.48
17 0.614 0.665 0.534- 8 1.49
18 0.292 0.855 0.476- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471752130 0.217032080 0.494363590
0.566611540 0.452648970 0.400222770
0.324368210 0.349976390 0.677816470
0.372981060 0.578997910 0.542975960
0.333882290 0.215511400 0.583243620
0.605072190 0.298967110 0.444468960
0.299024250 0.512538480 0.672567080
0.509814450 0.598228260 0.451299540
0.336312080 0.096705800 0.672064250
0.218553100 0.212911560 0.489374500
0.659600180 0.229099190 0.325298890
0.704067740 0.303046520 0.556234960
0.153772220 0.540697570 0.657373650
0.355074370 0.569432230 0.798210680
0.320110630 0.899336260 0.422592280
0.472898960 0.677893200 0.332039470
0.614076970 0.664550780 0.534447240
0.292113740 0.854944210 0.476463850
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)
0.47175213 0.21703208 0.49436359
0.56661154 0.45264897 0.40022277
0.32436821 0.34997639 0.67781647
0.37298106 0.57899791 0.54297596
0.33388229 0.21551140 0.58324362
0.60507219 0.29896711 0.44446896
0.29902425 0.51253848 0.67256708
0.50981445 0.59822826 0.45129954
0.33631208 0.09670580 0.67206425
0.21855310 0.21291156 0.48937450
0.65960018 0.22909919 0.32529889
0.70406774 0.30304652 0.55623496
0.15377222 0.54069757 0.65737365
0.35507437 0.56943223 0.79821068
0.32011063 0.89933626 0.42259228
0.47289896 0.67789320 0.33203947
0.61407697 0.66455078 0.53444724
0.29211374 0.85494421 0.47646385
position of ions in cartesian coordinates (Angst):
4.71752130 2.17032080 4.94363590
5.66611540 4.52648970 4.00222770
3.24368210 3.49976390 6.77816470
3.72981060 5.78997910 5.42975960
3.33882290 2.15511400 5.83243620
6.05072190 2.98967110 4.44468960
2.99024250 5.12538480 6.72567080
5.09814450 5.98228260 4.51299540
3.36312080 0.96705800 6.72064250
2.18553100 2.12911560 4.89374500
6.59600180 2.29099190 3.25298890
7.04067740 3.03046520 5.56234960
1.53772220 5.40697570 6.57373650
3.55074370 5.69432230 7.98210680
3.20110630 8.99336260 4.22592280
4.72898960 6.77893200 3.32039470
6.14076970 6.64550780 5.34447240
2.92113740 8.54944210 4.76463850
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4060 (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) : 0.3741473E+03 (-0.1428042E+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 = 1070.29894153
-Hartree energ DENC = -2861.90481564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05332748
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01942306
eigenvalues EBANDS = -267.04440746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.14728695 eV
energy without entropy = 374.12786390 energy(sigma->0) = 374.14081260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708204E+03 (-0.3580034E+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 = 1070.29894153
-Hartree energ DENC = -2861.90481564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05332748
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145378
eigenvalues EBANDS = -637.84681180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.32691335 eV
energy without entropy = 3.32545956 energy(sigma->0) = 3.32642875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000279E+03 (-0.9969545E+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 = 1070.29894153
-Hartree energ DENC = -2861.90481564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05332748
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01484891
eigenvalues EBANDS = -737.88808096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70096068 eV
energy without entropy = -96.71580960 energy(sigma->0) = -96.70591032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4550251E+01 (-0.4539645E+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 = 1070.29894153
-Hartree energ DENC = -2861.90481564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05332748
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01885498
eigenvalues EBANDS = -742.44233815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25121180 eV
energy without entropy = -101.27006679 energy(sigma->0) = -101.25749680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8914697E-01 (-0.8910641E-01)
number of electron 49.9999959 magnetization
augmentation part 2.7003738 magnetization
Broyden mixing:
rms(total) = 0.22689E+01 rms(broyden)= 0.22680E+01
rms(prec ) = 0.27726E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.29894153
-Hartree energ DENC = -2861.90481564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05332748
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01847530
eigenvalues EBANDS = -742.53110544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34035877 eV
energy without entropy = -101.35883408 energy(sigma->0) = -101.34651721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8669548E+01 (-0.3097145E+01)
number of electron 49.9999964 magnetization
augmentation part 2.1316076 magnetization
Broyden mixing:
rms(total) = 0.11898E+01 rms(broyden)= 0.11895E+01
rms(prec ) = 0.13223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
1.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.29894153
-Hartree energ DENC = -2963.96487452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89162485
PAW double counting = 3154.71481851 -3093.10675131
entropy T*S EENTRO = 0.01843108
eigenvalues EBANDS = -637.15815248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67081115 eV
energy without entropy = -92.68924223 energy(sigma->0) = -92.67695484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8663295E+00 (-0.1728684E+00)
number of electron 49.9999965 magnetization
augmentation part 2.0456403 magnetization
Broyden mixing:
rms(total) = 0.47960E+00 rms(broyden)= 0.47954E+00
rms(prec ) = 0.58346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
1.1136 1.4383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.29894153
-Hartree energ DENC = -2990.35190449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07059594
PAW double counting = 4868.03492153 -4806.55167438
entropy T*S EENTRO = 0.01628435
eigenvalues EBANDS = -611.95679731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80448165 eV
energy without entropy = -91.82076600 energy(sigma->0) = -91.80990977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3762500E+00 (-0.5428422E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0645069 magnetization
Broyden mixing:
rms(total) = 0.16309E+00 rms(broyden)= 0.16308E+00
rms(prec ) = 0.22216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1947 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.29894153
-Hartree energ DENC = -3005.98437633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37325407
PAW double counting = 5636.11459874 -5574.64308173
entropy T*S EENTRO = 0.01483260
eigenvalues EBANDS = -597.23755175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42823167 eV
energy without entropy = -91.44306428 energy(sigma->0) = -91.43317587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8199402E-01 (-0.1316015E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0667040 magnetization
Broyden mixing:
rms(total) = 0.42387E-01 rms(broyden)= 0.42366E-01
rms(prec ) = 0.85444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5730
2.4276 1.0965 1.0965 1.6714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.29894153
-Hartree energ DENC = -3021.75570213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37755781
PAW double counting = 5937.63033748 -5876.21184912
entropy T*S EENTRO = 0.01480634
eigenvalues EBANDS = -582.33548075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34623765 eV
energy without entropy = -91.36104398 energy(sigma->0) = -91.35117309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8461382E-02 (-0.4366791E-02)
number of electron 49.9999965 magnetization
augmentation part 2.0561960 magnetization
Broyden mixing:
rms(total) = 0.29809E-01 rms(broyden)= 0.29797E-01
rms(prec ) = 0.53053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6393
2.4678 2.4678 0.9471 1.1570 1.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.29894153
-Hartree energ DENC = -3031.50089256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75948188
PAW double counting = 5949.58307813 -5888.17944419
entropy T*S EENTRO = 0.01524220
eigenvalues EBANDS = -572.94933445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33777627 eV
energy without entropy = -91.35301846 energy(sigma->0) = -91.34285700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4254453E-02 (-0.1140680E-02)
number of electron 49.9999965 magnetization
augmentation part 2.0627689 magnetization
Broyden mixing:
rms(total) = 0.13125E-01 rms(broyden)= 0.13117E-01
rms(prec ) = 0.29375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6354
2.7563 2.0055 1.7557 0.9569 1.1689 1.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.29894153
-Hartree energ DENC = -3032.88763102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67901887
PAW double counting = 5872.86148586 -5811.41271786
entropy T*S EENTRO = 0.01517954
eigenvalues EBANDS = -571.53145884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34203072 eV
energy without entropy = -91.35721026 energy(sigma->0) = -91.34709057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3161663E-02 (-0.2766560E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0633499 magnetization
Broyden mixing:
rms(total) = 0.10450E-01 rms(broyden)= 0.10449E-01
rms(prec ) = 0.19153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7418
3.4507 2.5303 1.9641 0.9851 0.9851 1.1385 1.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.29894153
-Hartree energ DENC = -3035.80231298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77295526
PAW double counting = 5887.43289758 -5825.98062317
entropy T*S EENTRO = 0.01510497
eigenvalues EBANDS = -568.71730677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34519238 eV
energy without entropy = -91.36029735 energy(sigma->0) = -91.35022737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3444462E-02 (-0.1013499E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0620219 magnetization
Broyden mixing:
rms(total) = 0.50119E-02 rms(broyden)= 0.50107E-02
rms(prec ) = 0.97698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8213
4.1390 2.5142 2.1711 0.9426 1.2952 1.1398 1.1843 1.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.29894153
-Hartree energ DENC = -3037.31173181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78170150
PAW double counting = 5884.28736194 -5822.83366568
entropy T*S EENTRO = 0.01514123
eigenvalues EBANDS = -567.22153675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34863684 eV
energy without entropy = -91.36377808 energy(sigma->0) = -91.35368392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3445309E-02 (-0.9180072E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0606805 magnetization
Broyden mixing:
rms(total) = 0.38970E-02 rms(broyden)= 0.38936E-02
rms(prec ) = 0.62644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8723
5.2693 2.6340 2.2992 1.3263 0.9188 1.1202 1.1202 1.0811 1.0811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.29894153
-Hartree energ DENC = -3038.12754106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79591597
PAW double counting = 5893.09550145 -5831.64487862
entropy T*S EENTRO = 0.01520641
eigenvalues EBANDS = -566.42037903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35208215 eV
energy without entropy = -91.36728856 energy(sigma->0) = -91.35715096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1330461E-02 (-0.1826829E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0603050 magnetization
Broyden mixing:
rms(total) = 0.35890E-02 rms(broyden)= 0.35885E-02
rms(prec ) = 0.51072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9367
6.0405 2.7940 2.3465 1.8087 1.1650 1.1650 0.9283 0.9283 1.0954 1.0954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.29894153
-Hartree energ DENC = -3038.29433165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79883568
PAW double counting = 5894.58943630 -5833.13964080
entropy T*S EENTRO = 0.01516746
eigenvalues EBANDS = -566.25697233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35341261 eV
energy without entropy = -91.36858008 energy(sigma->0) = -91.35846844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1437585E-02 (-0.3150139E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0613596 magnetization
Broyden mixing:
rms(total) = 0.16426E-02 rms(broyden)= 0.16401E-02
rms(prec ) = 0.25045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0037
6.8667 3.1469 2.5465 2.0158 1.1558 1.1558 1.2164 0.9499 0.9499 1.0183
1.0183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.29894153
-Hartree energ DENC = -3038.17980393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78622770
PAW double counting = 5888.87643050 -5827.42418675
entropy T*S EENTRO = 0.01513284
eigenvalues EBANDS = -566.36274329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35485020 eV
energy without entropy = -91.36998304 energy(sigma->0) = -91.35989448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.5041969E-03 (-0.7634772E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0617306 magnetization
Broyden mixing:
rms(total) = 0.14660E-02 rms(broyden)= 0.14654E-02
rms(prec ) = 0.19111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0049
6.9538 3.3512 2.4555 2.4555 1.4940 0.9306 1.0564 1.0564 1.1176 1.1176
1.0351 1.0351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.29894153
-Hartree energ DENC = -3038.15281710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78345232
PAW double counting = 5888.18052025 -5826.72802453
entropy T*S EENTRO = 0.01514873
eigenvalues EBANDS = -566.38772678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35535440 eV
energy without entropy = -91.37050312 energy(sigma->0) = -91.36040397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2816421E-03 (-0.5213372E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0613985 magnetization
Broyden mixing:
rms(total) = 0.74292E-03 rms(broyden)= 0.74235E-03
rms(prec ) = 0.92883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0324
7.2892 4.1147 2.6849 2.3291 1.7419 1.1599 1.1599 1.0960 1.0960 0.9187
0.9187 0.9562 0.9562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.29894153
-Hartree energ DENC = -3038.14677016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78328716
PAW double counting = 5888.74680309 -5827.29493511
entropy T*S EENTRO = 0.01515829
eigenvalues EBANDS = -566.39327204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35563604 eV
energy without entropy = -91.37079433 energy(sigma->0) = -91.36068880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5401580E-04 (-0.5587352E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0613083 magnetization
Broyden mixing:
rms(total) = 0.46682E-03 rms(broyden)= 0.46672E-03
rms(prec ) = 0.62015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0280
7.6012 4.3373 2.7212 2.3896 1.8958 0.9446 0.9991 0.9991 1.1247 1.1247
1.1040 1.1040 1.0230 1.0230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.29894153
-Hartree energ DENC = -3038.15447146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78415472
PAW double counting = 5889.55482508 -5828.10318003
entropy T*S EENTRO = 0.01515587
eigenvalues EBANDS = -566.38626697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35569005 eV
energy without entropy = -91.37084593 energy(sigma->0) = -91.36074201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.3547569E-04 (-0.5794420E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0612389 magnetization
Broyden mixing:
rms(total) = 0.16853E-03 rms(broyden)= 0.16818E-03
rms(prec ) = 0.25366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0165
7.7477 4.5303 2.6388 2.6388 1.8468 1.5906 1.0229 1.0229 1.0918 1.0918
1.1213 1.1213 0.9423 0.9423 0.8982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.29894153
-Hartree energ DENC = -3038.15297647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78445390
PAW double counting = 5889.61692550 -5828.16535703
entropy T*S EENTRO = 0.01515071
eigenvalues EBANDS = -566.38801487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35572553 eV
energy without entropy = -91.37087624 energy(sigma->0) = -91.36077577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2192245E-04 (-0.3214267E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0612759 magnetization
Broyden mixing:
rms(total) = 0.18775E-03 rms(broyden)= 0.18765E-03
rms(prec ) = 0.24066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0290
7.9425 4.7791 2.7427 2.7427 2.2332 1.8133 1.0168 1.0168 1.1219 1.1219
1.0276 1.0276 0.9186 0.9186 1.0200 1.0200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.29894153
-Hartree energ DENC = -3038.14334930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78393509
PAW double counting = 5889.47872877 -5828.02705718
entropy T*S EENTRO = 0.01514880
eigenvalues EBANDS = -566.39724636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35574745 eV
energy without entropy = -91.37089625 energy(sigma->0) = -91.36079705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.5610513E-05 (-0.7977642E-07)
number of electron 49.9999965 magnetization
augmentation part 2.0612759 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.29894153
-Hartree energ DENC = -3038.14562328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78408694
PAW double counting = 5889.59652557 -5828.14487349
entropy T*S EENTRO = 0.01514948
eigenvalues EBANDS = -566.39511100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35575306 eV
energy without entropy = -91.37090254 energy(sigma->0) = -91.36080289
--------------------------------------------------------------------------------------------------------
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 -79.6866 2 -79.7355 3 -79.6949 4 -79.7218 5 -93.1219
6 -93.1505 7 -93.1170 8 -93.1990 9 -39.6910 10 -39.6510
11 -39.6900 12 -39.6306 13 -39.6530 14 -39.6630 15 -40.4146
16 -39.7603 17 -39.7051 18 -40.4195
E-fermi : -5.7249 XC(G=0): -2.5999 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3098 2.00000
2 -23.7959 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
13.680 -16.762 -0.038 -0.019 0.002 0.048 0.024 -0.003
-16.762 20.568 0.049 0.024 -0.003 -0.061 -0.031 0.004
-0.038 0.049 -10.245 0.014 -0.038 12.655 -0.018 0.051
-0.019 0.024 0.014 -10.252 0.065 -0.018 12.664 -0.087
0.002 -0.003 -0.038 0.065 -10.345 0.051 -0.087 12.788
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0.024 -0.031 -0.018 12.664 -0.087 0.025 -15.563 0.117
-0.003 0.004 0.051 -0.087 12.788 -0.068 0.117 -15.730
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.134 0.066 -0.009 0.054 0.027 -0.004
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0.134 0.124 2.262 -0.030 0.074 0.277 -0.019 0.052
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-0.004 -0.002 0.052 -0.089 0.414 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 100.36063 1224.43276 -254.49657 -46.79050 -52.14403 -736.36453
Hartree 806.16343 1676.55032 555.43497 -39.01550 -31.81434 -475.93514
E(xc) -204.55760 -203.99715 -204.71919 0.02171 -0.11024 -0.67815
Local -1486.49880 -3460.18226 -887.58664 87.08277 79.50518 1186.45773
n-local 14.85421 14.48906 15.02883 -0.38458 0.19834 1.14155
augment 7.65392 6.96635 7.91112 0.01838 0.08390 0.78686
Kinetic 751.22669 731.41622 757.92147 -0.92963 4.23031 24.52417
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2644576 -2.7916565 -2.9729629 0.0026675 -0.0508870 -0.0674915
in kB -5.2302399 -4.4727288 -4.7632137 0.0042738 -0.0815300 -0.1081334
external PRESSURE = -4.8220608 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.183E+03 0.582E+02 0.364E+02 -.199E+03 -.660E+02 -.889E+00 0.157E+02 0.775E+01 0.111E-03 0.102E-03 0.291E-03
-.123E+03 -.441E+02 0.167E+03 0.127E+03 0.455E+02 -.186E+03 -.349E+01 -.138E+01 0.189E+02 0.191E-03 0.292E-03 -.228E-03
0.786E+02 0.580E+02 -.191E+03 -.754E+02 -.635E+02 0.211E+03 -.322E+01 0.548E+01 -.194E+02 -.124E-03 -.419E-04 0.563E-03
0.876E+02 -.157E+03 0.175E+02 -.990E+02 0.166E+03 -.263E+02 0.119E+02 -.951E+01 0.833E+01 0.408E-04 0.258E-03 0.188E-03
0.114E+03 0.141E+03 -.197E+02 -.116E+03 -.143E+03 0.194E+02 0.254E+01 0.224E+01 0.275E+00 -.760E-03 0.260E-03 0.816E-03
-.167E+03 0.793E+02 0.403E+02 0.170E+03 -.806E+02 -.401E+02 -.332E+01 0.123E+01 -.140E+00 0.674E-03 0.520E-03 -.262E-03
0.108E+03 -.901E+02 -.132E+03 -.110E+03 0.919E+02 0.134E+03 0.154E+01 -.188E+01 -.171E+01 0.500E-04 -.334E-03 0.176E-03
-.745E+02 -.154E+03 0.576E+02 0.765E+02 0.157E+03 -.582E+02 -.220E+01 -.315E+01 0.907E+00 0.367E-04 0.382E-05 -.340E-04
0.879E+01 0.411E+02 -.307E+02 -.874E+01 -.437E+02 0.326E+02 -.567E-01 0.258E+01 -.192E+01 -.600E-04 -.295E-04 0.544E-04
0.456E+02 0.156E+02 0.265E+02 -.481E+02 -.157E+02 -.285E+02 0.245E+01 0.602E-01 0.201E+01 -.595E-04 -.437E-05 0.513E-04
-.295E+02 0.261E+02 0.391E+02 0.306E+02 -.276E+02 -.417E+02 -.118E+01 0.152E+01 0.258E+01 0.580E-04 -.739E-05 -.561E-04
-.455E+02 0.812E+01 -.283E+02 0.475E+02 -.803E+01 0.306E+02 -.208E+01 -.730E-01 -.234E+01 0.592E-04 0.295E-04 0.290E-04
0.511E+02 -.161E+02 -.837E+01 -.542E+02 0.167E+02 0.807E+01 0.311E+01 -.608E+00 0.339E+00 0.935E-06 -.163E-04 0.595E-04
-.582E+01 -.241E+02 -.486E+02 0.700E+01 0.253E+02 0.513E+02 -.120E+01 -.121E+01 -.268E+01 -.700E-05 0.186E-05 0.291E-04
0.189E+01 -.131E+02 0.242E+02 -.467E-01 0.160E+02 -.278E+02 -.187E+01 -.296E+01 0.362E+01 0.893E-05 -.437E-04 0.605E-04
0.287E+01 -.325E+02 0.422E+02 -.368E+01 0.342E+02 -.448E+02 0.821E+00 -.175E+01 0.261E+01 0.239E-04 0.302E-04 -.126E-04
-.393E+02 -.325E+02 -.188E+02 0.416E+02 0.339E+02 0.206E+02 -.221E+01 -.141E+01 -.176E+01 -.308E-04 0.898E-05 -.613E-05
0.197E+02 0.309E+01 -.848E+01 -.216E+02 -.605E+01 0.121E+02 0.188E+01 0.299E+01 -.360E+01 0.572E-04 0.375E-04 -.930E-05
-----------------------------------------------------------------------------------------------
-.252E+01 -.784E+01 -.137E+02 0.000E+00 -.100E-12 0.622E-13 0.250E+01 0.783E+01 0.137E+02 0.271E-03 0.107E-02 0.171E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71752 2.17032 4.94364 0.081187 -0.017971 -0.052284
5.66612 4.52649 4.00223 -0.014161 0.019613 -0.002831
3.24368 3.49976 6.77816 -0.016466 -0.013293 0.029026
3.72981 5.78998 5.42976 0.434739 0.160433 -0.431782
3.33882 2.15511 5.83244 0.011803 0.042254 0.013518
6.05072 2.98967 4.44469 0.004747 -0.065295 0.030493
2.99024 5.12538 6.72567 -0.110312 -0.074542 0.175104
5.09814 5.98228 4.51300 -0.272969 -0.107543 0.271550
3.36312 0.96706 6.72064 -0.000594 0.009393 0.030453
2.18553 2.12912 4.89374 -0.044262 -0.024181 -0.020643
6.59600 2.29099 3.25299 -0.022003 0.027087 0.006611
7.04068 3.03047 5.56235 -0.028847 0.018835 -0.034712
1.53772 5.40698 6.57374 -0.011267 -0.016490 0.043350
3.55074 5.69432 7.98211 -0.021077 -0.009188 -0.012935
3.20111 8.99336 4.22592 -0.018885 0.004822 0.017016
4.72899 6.77893 3.32039 0.015656 -0.010114 -0.032109
6.14077 6.64551 5.34447 0.010182 0.023603 -0.005206
2.92114 8.54944 4.76464 0.002529 0.032577 -0.024621
-----------------------------------------------------------------------------------
total drift: -0.015879 -0.011195 0.017274
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3557530632 eV
energy without entropy= -91.3709025394 energy(sigma->0) = -91.36080289
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.217
2 1.236 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.235 2.974 0.005 4.214
5 0.673 0.957 0.306 1.936
6 0.671 0.955 0.306 1.931
7 0.673 0.960 0.310 1.943
8 0.672 0.950 0.299 1.921
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
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 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
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): 158.957
User time (sec): 158.174
System time (sec): 0.784
Elapsed time (sec): 159.156
Maximum memory used (kb): 895472.
Average memory used (kb): N/A
Minor page faults: 157606
Major page faults: 0
Voluntary context switches: 2286