iterations/neb0_image08_iter240_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 07:42:18
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 0.225 0.494- 5 1.64 6 1.64
2 0.592 0.456 0.420- 6 1.64 8 1.64
3 0.314 0.350 0.675- 7 1.64 5 1.65
4 0.373 0.571 0.532- 8 1.64 7 1.64
5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.296 0.452- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.514 0.668- 13 1.48 14 1.49 4 1.64 3 1.64
8 0.511 0.596 0.447- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.332 0.098 0.663- 5 1.48
10 0.220 0.214 0.478- 5 1.49
11 0.663 0.230 0.329- 6 1.48
12 0.710 0.282 0.564- 6 1.49
13 0.158 0.553 0.659- 7 1.48
14 0.366 0.569 0.789- 7 1.49
15 0.311 0.912 0.475- 18 0.74
16 0.472 0.653 0.316- 8 1.48
17 0.599 0.687 0.526- 8 1.49
18 0.271 0.849 0.467- 15 0.74
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)
0.472429790 0.224740710 0.493628030
0.592331570 0.455820120 0.420352610
0.313643700 0.349788280 0.674974920
0.372900000 0.570876240 0.531679180
0.331374890 0.218576710 0.576777140
0.613888150 0.296456560 0.452052180
0.300315780 0.513576730 0.667652220
0.511301700 0.596044420 0.447367530
0.332204560 0.097637400 0.662677000
0.219992050 0.213940960 0.478068040
0.663090940 0.230468380 0.328780050
0.710392430 0.282225370 0.564370640
0.157523960 0.553005350 0.658672520
0.366340950 0.568535680 0.788949270
0.310699120 0.911675180 0.475207620
0.471901330 0.653114740 0.316206740
0.598512110 0.686920850 0.526304620
0.271243210 0.849114180 0.467337410
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)
0.47242979 0.22474071 0.49362803
0.59233157 0.45582012 0.42035261
0.31364370 0.34978828 0.67497492
0.37290000 0.57087624 0.53167918
0.33137489 0.21857671 0.57677714
0.61388815 0.29645656 0.45205218
0.30031578 0.51357673 0.66765222
0.51130170 0.59604442 0.44736753
0.33220456 0.09763740 0.66267700
0.21999205 0.21394096 0.47806804
0.66309094 0.23046838 0.32878005
0.71039243 0.28222537 0.56437064
0.15752396 0.55300535 0.65867252
0.36634095 0.56853568 0.78894927
0.31069912 0.91167518 0.47520762
0.47190133 0.65311474 0.31620674
0.59851211 0.68692085 0.52630462
0.27124321 0.84911418 0.46733741
position of ions in cartesian coordinates (Angst):
4.72429790 2.24740710 4.93628030
5.92331570 4.55820120 4.20352610
3.13643700 3.49788280 6.74974920
3.72900000 5.70876240 5.31679180
3.31374890 2.18576710 5.76777140
6.13888150 2.96456560 4.52052180
3.00315780 5.13576730 6.67652220
5.11301700 5.96044420 4.47367530
3.32204560 0.97637400 6.62677000
2.19992050 2.13940960 4.78068040
6.63090940 2.30468380 3.28780050
7.10392430 2.82225370 5.64370640
1.57523960 5.53005350 6.58672520
3.66340950 5.68535680 7.88949270
3.10699120 9.11675180 4.75207620
4.71901330 6.53114740 3.16206740
5.98512110 6.86920850 5.26304620
2.71243210 8.49114180 4.67337410
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1347
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3743949E+03 (-0.1428619E+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 = 1074.96374281
-Hartree energ DENC = -2865.39076600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10419956
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00563780
eigenvalues EBANDS = -268.01269342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.39493875 eV
energy without entropy = 374.38930095 energy(sigma->0) = 374.39305948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3706728E+03 (-0.3582204E+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 = 1074.96374281
-Hartree energ DENC = -2865.39076600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10419956
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00226773
eigenvalues EBANDS = -638.68211405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.72214805 eV
energy without entropy = 3.71988032 energy(sigma->0) = 3.72139214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1005203E+03 (-0.1002020E+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 = 1074.96374281
-Hartree energ DENC = -2865.39076600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10419956
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01477426
eigenvalues EBANDS = -739.21489877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.79813013 eV
energy without entropy = -96.81290440 energy(sigma->0) = -96.80305489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4501254E+01 (-0.4488750E+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 = 1074.96374281
-Hartree energ DENC = -2865.39076600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10419956
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01745631
eigenvalues EBANDS = -743.71883474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29938406 eV
energy without entropy = -101.31684037 energy(sigma->0) = -101.30520283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8682922E-01 (-0.8677958E-01)
number of electron 49.9999966 magnetization
augmentation part 2.7048671 magnetization
Broyden mixing:
rms(total) = 0.22787E+01 rms(broyden)= 0.22778E+01
rms(prec ) = 0.27821E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.96374281
-Hartree energ DENC = -2865.39076600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10419956
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01711935
eigenvalues EBANDS = -743.80532701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.38621328 eV
energy without entropy = -101.40333263 energy(sigma->0) = -101.39191973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8715618E+01 (-0.3098680E+01)
number of electron 49.9999973 magnetization
augmentation part 2.1365100 magnetization
Broyden mixing:
rms(total) = 0.11927E+01 rms(broyden)= 0.11923E+01
rms(prec ) = 0.13254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
1.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.96374281
-Hartree energ DENC = -2967.55404463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96432624
PAW double counting = 3166.10350257 -3104.50536319
entropy T*S EENTRO = 0.01961431
eigenvalues EBANDS = -638.29752487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67059555 eV
energy without entropy = -92.69020986 energy(sigma->0) = -92.67713365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8777656E+00 (-0.1736770E+00)
number of electron 49.9999974 magnetization
augmentation part 2.0502243 magnetization
Broyden mixing:
rms(total) = 0.47994E+00 rms(broyden)= 0.47988E+00
rms(prec ) = 0.58331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
1.1148 1.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.96374281
-Hartree energ DENC = -2994.21050535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17061617
PAW double counting = 4897.75710010 -4836.29092854
entropy T*S EENTRO = 0.01665256
eigenvalues EBANDS = -612.83465892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79282998 eV
energy without entropy = -91.80948254 energy(sigma->0) = -91.79838083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3770912E+00 (-0.5450786E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0685147 magnetization
Broyden mixing:
rms(total) = 0.16142E+00 rms(broyden)= 0.16141E+00
rms(prec ) = 0.21968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.1946 1.1135 1.1135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.96374281
-Hartree energ DENC = -3009.83787957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48345274
PAW double counting = 5678.10878188 -5616.65708535
entropy T*S EENTRO = 0.01459803
eigenvalues EBANDS = -598.12650054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41573880 eV
energy without entropy = -91.43033684 energy(sigma->0) = -91.42060481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7944675E-01 (-0.1331321E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0714228 magnetization
Broyden mixing:
rms(total) = 0.42021E-01 rms(broyden)= 0.42000E-01
rms(prec ) = 0.84286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5904
2.4466 1.1018 1.1018 1.7115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.96374281
-Hartree energ DENC = -3025.39012826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47981553
PAW double counting = 5978.80502928 -5917.40550481
entropy T*S EENTRO = 0.01447162
eigenvalues EBANDS = -583.43886942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33629205 eV
energy without entropy = -91.35076367 energy(sigma->0) = -91.34111593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.7748374E-02 (-0.4667668E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0602566 magnetization
Broyden mixing:
rms(total) = 0.30820E-01 rms(broyden)= 0.30808E-01
rms(prec ) = 0.52878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6670
2.5145 2.5145 0.9566 1.1748 1.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.96374281
-Hartree energ DENC = -3035.44290817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87776046
PAW double counting = 5992.90510068 -5931.52209751
entropy T*S EENTRO = 0.01495177
eigenvalues EBANDS = -573.76024491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32854368 eV
energy without entropy = -91.34349545 energy(sigma->0) = -91.33352760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4985010E-02 (-0.1570390E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0686112 magnetization
Broyden mixing:
rms(total) = 0.15946E-01 rms(broyden)= 0.15937E-01
rms(prec ) = 0.30206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6831
2.8495 1.9983 1.9983 0.9423 1.1551 1.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.96374281
-Hartree energ DENC = -3036.36846577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76567019
PAW double counting = 5906.73770478 -5845.30421004
entropy T*S EENTRO = 0.01491030
eigenvalues EBANDS = -572.77803216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33352869 eV
energy without entropy = -91.34843899 energy(sigma->0) = -91.33849879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2761365E-02 (-0.2969368E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0685707 magnetization
Broyden mixing:
rms(total) = 0.11447E-01 rms(broyden)= 0.11447E-01
rms(prec ) = 0.19260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8176
3.7435 2.4834 2.1900 1.1709 1.1709 0.9316 1.0326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.96374281
-Hartree energ DENC = -3039.38530572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87477441
PAW double counting = 5931.11475166 -5869.68127245
entropy T*S EENTRO = 0.01490736
eigenvalues EBANDS = -569.87303932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33629005 eV
energy without entropy = -91.35119741 energy(sigma->0) = -91.34125917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3707837E-02 (-0.2864943E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0644070 magnetization
Broyden mixing:
rms(total) = 0.57956E-02 rms(broyden)= 0.57891E-02
rms(prec ) = 0.96006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8596
4.3433 2.4998 2.2382 1.5043 0.9678 1.0242 1.1497 1.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.96374281
-Hartree energ DENC = -3041.31545825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90812190
PAW double counting = 5937.38674715 -5875.95799422
entropy T*S EENTRO = 0.01500942
eigenvalues EBANDS = -567.97531790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33999789 eV
energy without entropy = -91.35500732 energy(sigma->0) = -91.34500103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3178183E-02 (-0.9468508E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0663440 magnetization
Broyden mixing:
rms(total) = 0.28180E-02 rms(broyden)= 0.28151E-02
rms(prec ) = 0.49485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9657
5.7024 2.7145 2.3346 1.7396 1.0999 1.0999 0.9295 1.0356 1.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.96374281
-Hartree energ DENC = -3041.40592942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88725377
PAW double counting = 5933.59213997 -5872.15908112
entropy T*S EENTRO = 0.01503480
eigenvalues EBANDS = -567.87148809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34317607 eV
energy without entropy = -91.35821088 energy(sigma->0) = -91.34818768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1303256E-02 (-0.1750637E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0658438 magnetization
Broyden mixing:
rms(total) = 0.18215E-02 rms(broyden)= 0.18211E-02
rms(prec ) = 0.31596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9504
6.0908 2.7694 2.1293 2.1293 0.9516 0.9516 1.1543 1.1543 1.0866 1.0866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.96374281
-Hartree energ DENC = -3041.66917471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89508942
PAW double counting = 5936.51662108 -5875.08643250
entropy T*S EENTRO = 0.01503620
eigenvalues EBANDS = -567.61451282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34447933 eV
energy without entropy = -91.35951553 energy(sigma->0) = -91.34949140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.1071748E-02 (-0.1423032E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0661072 magnetization
Broyden mixing:
rms(total) = 0.10114E-02 rms(broyden)= 0.10102E-02
rms(prec ) = 0.17813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0476
6.9120 3.3396 2.5825 1.9760 1.4235 1.1619 1.1619 0.9428 0.9428 1.0400
1.0400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.96374281
-Hartree energ DENC = -3041.58046406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88651024
PAW double counting = 5932.72603046 -5871.29424038
entropy T*S EENTRO = 0.01500661
eigenvalues EBANDS = -567.69728795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34555108 eV
energy without entropy = -91.36055768 energy(sigma->0) = -91.35055328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4254610E-03 (-0.3572098E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0659958 magnetization
Broyden mixing:
rms(total) = 0.10145E-02 rms(broyden)= 0.10144E-02
rms(prec ) = 0.13755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0441
7.1514 3.5322 2.5785 2.1445 1.7869 1.1488 1.1488 0.9651 0.9651 0.9256
1.0911 1.0911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.96374281
-Hartree energ DENC = -3041.62374876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88907247
PAW double counting = 5934.35713211 -5872.92600238
entropy T*S EENTRO = 0.01501211
eigenvalues EBANDS = -567.65633611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34597654 eV
energy without entropy = -91.36098865 energy(sigma->0) = -91.35098058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1814467E-03 (-0.2576155E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0659403 magnetization
Broyden mixing:
rms(total) = 0.40432E-03 rms(broyden)= 0.40371E-03
rms(prec ) = 0.56708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1141
7.4783 4.3096 2.5734 2.5734 1.7738 1.1362 1.1362 1.1604 1.1604 1.2681
0.9757 0.9757 0.9619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.96374281
-Hartree energ DENC = -3041.58613268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88730838
PAW double counting = 5933.04420099 -5871.61282774
entropy T*S EENTRO = 0.01502642
eigenvalues EBANDS = -567.69262737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34615799 eV
energy without entropy = -91.36118441 energy(sigma->0) = -91.35116679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.8030776E-04 (-0.8655928E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0659209 magnetization
Broyden mixing:
rms(total) = 0.32342E-03 rms(broyden)= 0.32332E-03
rms(prec ) = 0.42351E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0960
7.7248 4.4806 2.6561 2.4864 1.9036 1.5807 1.1397 1.1397 1.1525 1.1525
0.9563 0.9563 1.0072 1.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.96374281
-Hartree energ DENC = -3041.57221682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88676206
PAW double counting = 5933.11705110 -5871.68569179
entropy T*S EENTRO = 0.01502502
eigenvalues EBANDS = -567.70606187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34623829 eV
energy without entropy = -91.36126331 energy(sigma->0) = -91.35124663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2078439E-04 (-0.2884932E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0658579 magnetization
Broyden mixing:
rms(total) = 0.15737E-03 rms(broyden)= 0.15726E-03
rms(prec ) = 0.21577E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0869
7.7952 4.6791 2.6123 2.6123 1.9332 1.5191 1.5191 1.1797 1.1797 1.1699
1.1699 1.0736 0.9370 0.9616 0.9616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.96374281
-Hartree energ DENC = -3041.58803430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88777031
PAW double counting = 5933.68579381 -5872.25465669
entropy T*S EENTRO = 0.01502249
eigenvalues EBANDS = -567.69104872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34625908 eV
energy without entropy = -91.36128157 energy(sigma->0) = -91.35126658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1171847E-04 (-0.2179451E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0658304 magnetization
Broyden mixing:
rms(total) = 0.15569E-03 rms(broyden)= 0.15557E-03
rms(prec ) = 0.20120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0945
7.9693 5.0636 3.0775 2.6471 2.1048 1.9064 1.1738 1.1738 1.1850 1.1850
1.1843 1.1843 0.9402 0.9402 0.9032 0.8739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.96374281
-Hartree energ DENC = -3041.58930601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88785222
PAW double counting = 5933.52089652 -5872.08978432
entropy T*S EENTRO = 0.01501910
eigenvalues EBANDS = -567.68984231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34627080 eV
energy without entropy = -91.36128990 energy(sigma->0) = -91.35127716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2020913E-05 (-0.6287256E-07)
number of electron 49.9999973 magnetization
augmentation part 2.0658304 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.96374281
-Hartree energ DENC = -3041.58682340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88768854
PAW double counting = 5933.46419562 -5872.03304664
entropy T*S EENTRO = 0.01501944
eigenvalues EBANDS = -567.69220038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34627282 eV
energy without entropy = -91.36129225 energy(sigma->0) = -91.35127930
--------------------------------------------------------------------------------------------------------
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 -79.7319 2 -79.7343 3 -79.7239 4 -79.7560 5 -93.1468
6 -93.1447 7 -93.1662 8 -93.1478 9 -39.6909 10 -39.6446
11 -39.6786 12 -39.6494 13 -39.7128 14 -39.7255 15 -40.4928
16 -39.6811 17 -39.6731 18 -40.4892
E-fermi : -5.7077 XC(G=0): -2.5994 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3459 2.00000
2 -23.8232 2.00000
3 -23.8099 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.773 20.582 0.040 0.026 0.000 -0.051 -0.033 -0.000
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-0.021 0.026 0.011 -10.255 0.061 -0.014 12.668 -0.082
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0.000 -0.000 0.050 -0.082 12.814 -0.067 0.110 -15.765
total augmentation occupancy for first ion, spin component: 1
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-0.000 -0.000 0.051 -0.083 0.430 0.015 -0.023 0.082
------------------------ 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 263.14428 1189.42318 -377.60577 -33.33708 -51.59545 -714.26072
Hartree 929.18277 1647.14723 465.24995 -30.77391 -37.07965 -464.15767
E(xc) -204.57539 -204.06756 -205.00370 0.09115 -0.01913 -0.60252
Local -1767.80976 -3394.07438 -680.38579 67.46283 87.78295 1155.15585
n-local 14.59946 13.92993 15.51126 -0.77426 0.15122 0.94377
augment 7.55628 7.02842 8.03010 0.01833 0.02498 0.74994
Kinetic 747.83105 730.69675 763.78949 -2.43605 0.64019 21.89800
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5382492 -2.3833693 -2.8813990 0.2510053 -0.0948795 -0.2733478
in kB -4.0667253 -3.8185803 -4.6165121 0.4021550 -0.1520137 -0.4379516
external PRESSURE = -4.1672726 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
-----------------------------------------------------------------------------------------------
-.300E+02 0.176E+03 0.633E+02 0.299E+02 -.189E+03 -.718E+02 0.796E-02 0.130E+02 0.843E+01 0.804E-04 -.236E-03 -.993E-04
-.165E+03 -.536E+02 0.124E+03 0.176E+03 0.575E+02 -.136E+03 -.115E+02 -.381E+01 0.118E+02 0.255E-03 0.177E-03 -.388E-03
0.967E+02 0.605E+02 -.191E+03 -.973E+02 -.671E+02 0.212E+03 0.600E+00 0.656E+01 -.204E+02 -.168E-03 0.525E-04 0.246E-03
0.970E+02 -.147E+03 0.354E+02 -.110E+03 0.154E+03 -.455E+02 0.133E+02 -.657E+01 0.102E+02 -.153E-03 0.220E-03 -.366E-04
0.112E+03 0.141E+03 -.113E+02 -.114E+03 -.143E+03 0.110E+02 0.248E+01 0.260E+01 0.383E+00 -.135E-03 -.111E-03 0.883E-04
-.163E+03 0.894E+02 0.376E+02 0.166E+03 -.911E+02 -.377E+02 -.312E+01 0.167E+01 0.463E-01 0.432E-04 0.774E-03 -.236E-03
0.999E+02 -.982E+02 -.132E+03 -.101E+03 0.100E+03 0.135E+03 0.145E+01 -.187E+01 -.220E+01 0.873E-04 0.210E-03 -.888E-04
-.652E+02 -.156E+03 0.714E+02 0.660E+02 0.159E+03 -.721E+02 -.781E+00 -.325E+01 0.671E+00 0.154E-03 -.586E-03 -.771E-04
0.917E+01 0.415E+02 -.296E+02 -.914E+01 -.441E+02 0.315E+02 -.143E-01 0.263E+01 -.186E+01 -.148E-04 -.540E-04 0.329E-04
0.439E+02 0.158E+02 0.289E+02 -.463E+02 -.159E+02 -.310E+02 0.237E+01 0.112E+00 0.210E+01 -.252E-04 -.865E-05 -.280E-05
-.279E+02 0.260E+02 0.405E+02 0.290E+02 -.275E+02 -.433E+02 -.107E+01 0.144E+01 0.269E+01 0.120E-05 0.174E-04 -.420E-04
-.435E+02 0.133E+02 -.292E+02 0.455E+02 -.136E+02 0.316E+02 -.206E+01 0.308E+00 -.239E+01 0.199E-04 0.357E-04 0.163E-04
0.496E+02 -.193E+02 -.102E+02 -.527E+02 0.202E+02 0.100E+02 0.309E+01 -.860E+00 0.206E+00 0.510E-05 0.905E-05 0.264E-04
-.901E+01 -.243E+02 -.484E+02 0.104E+02 0.255E+02 0.511E+02 -.141E+01 -.117E+01 -.261E+01 0.780E-05 0.309E-04 0.367E-04
-.130E+01 -.149E+02 0.413E+01 0.416E+01 0.194E+02 -.357E+01 -.273E+01 -.431E+01 -.541E+00 0.179E-04 -.279E-04 0.138E-04
0.491E+01 -.282E+02 0.466E+02 -.573E+01 0.295E+02 -.495E+02 0.869E+00 -.123E+01 0.285E+01 0.169E-04 -.912E-05 -.237E-04
-.340E+02 -.379E+02 -.167E+02 0.359E+02 0.399E+02 0.183E+02 -.186E+01 -.194E+01 -.170E+01 -.227E-04 -.990E-05 -.785E-05
0.234E+02 0.845E+01 0.873E+01 -.262E+02 -.130E+02 -.931E+01 0.274E+01 0.434E+01 0.546E+00 0.499E-04 0.126E-04 0.205E-04
-----------------------------------------------------------------------------------------------
-.234E+01 -.760E+01 -.817E+01 0.639E-13 0.231E-13 -.142E-12 0.232E+01 0.757E+01 0.816E+01 0.220E-03 0.498E-03 -.521E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72430 2.24741 4.93628 -0.002677 -0.023019 -0.002518
5.92332 4.55820 4.20353 -0.038635 0.071349 0.007467
3.13644 3.49788 6.74975 0.013527 -0.060231 -0.046915
3.72900 5.70876 5.31679 -0.093676 -0.069683 0.076453
3.31375 2.18577 5.76777 -0.067033 -0.005994 0.037602
6.13888 2.96457 4.52052 -0.009768 -0.055732 -0.003329
3.00316 5.13577 6.67652 0.000453 0.032635 -0.050230
5.11302 5.96044 4.47368 0.053956 0.015713 -0.048704
3.32205 0.97637 6.62677 0.016476 0.006993 0.053624
2.19992 2.13941 4.78068 -0.002639 0.020143 -0.008310
6.63091 2.30468 3.28780 0.022794 -0.000946 -0.044149
7.10392 2.82225 5.64371 0.026945 0.010705 0.031009
1.57524 5.53005 6.58673 -0.049363 -0.019481 0.034247
3.66341 5.68536 7.88949 0.014848 0.021068 0.017568
3.10699 9.11675 4.75208 0.134817 0.207975 0.020985
4.71901 6.53115 3.16207 0.045202 0.027115 -0.020014
5.98512 6.86921 5.26305 0.070665 0.037795 -0.019842
2.71243 8.49114 4.67337 -0.135891 -0.216405 -0.034946
-----------------------------------------------------------------------------------
total drift: -0.023447 -0.023166 -0.016300
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3462728173 eV
energy without entropy= -91.3612922536 energy(sigma->0) = -91.35127930
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.220
2 1.234 2.979 0.005 4.218
3 1.238 2.968 0.005 4.212
4 1.236 2.977 0.005 4.217
5 0.672 0.957 0.307 1.936
6 0.671 0.958 0.311 1.940
7 0.674 0.958 0.305 1.937
8 0.673 0.958 0.309 1.940
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 157.786
User time (sec): 156.823
System time (sec): 0.964
Elapsed time (sec): 157.959
Maximum memory used (kb): 889424.
Average memory used (kb): N/A
Minor page faults: 156778
Major page faults: 0
Voluntary context switches: 3408