./iterations/neb0_image08_iter142_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 03:06:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.225 0.492- 5 1.64 6 1.64
2 0.579 0.460 0.407- 6 1.64 8 1.65
3 0.322 0.349 0.680- 7 1.64 5 1.65
4 0.377 0.576 0.543- 8 1.64 7 1.64
5 0.331 0.220 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.608 0.304 0.448- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.301 0.512 0.675- 14 1.48 13 1.48 3 1.64 4 1.64
8 0.510 0.602 0.452- 16 1.47 17 1.49 4 1.64 2 1.65
9 0.328 0.096 0.657- 5 1.48
10 0.217 0.225 0.481- 5 1.49
11 0.662 0.232 0.330- 6 1.48
12 0.704 0.302 0.561- 6 1.48
13 0.158 0.546 0.660- 7 1.48
14 0.362 0.568 0.798- 7 1.48
15 0.327 0.878 0.445- 18 0.75
16 0.466 0.675 0.332- 8 1.47
17 0.608 0.680 0.533- 8 1.49
18 0.280 0.821 0.461- 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)
0.471116870 0.224920640 0.492409480
0.579164270 0.459928440 0.406838580
0.321580160 0.349474700 0.679591270
0.376575880 0.576170140 0.542964110
0.330717810 0.220491480 0.576953520
0.608103020 0.303611900 0.447677990
0.301409230 0.512205050 0.674523160
0.510269430 0.602249220 0.452302260
0.327870120 0.095634560 0.657200270
0.216818210 0.224870150 0.480647720
0.662261580 0.232432670 0.329600360
0.703980210 0.302035200 0.561018820
0.157668680 0.545795580 0.660227950
0.361927780 0.568287870 0.797582830
0.326909370 0.878250600 0.445488360
0.465950250 0.674517530 0.331685340
0.607613080 0.680480480 0.533041230
0.280150250 0.821161730 0.461304600
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)
0.47111687 0.22492064 0.49240948
0.57916427 0.45992844 0.40683858
0.32158016 0.34947470 0.67959127
0.37657588 0.57617014 0.54296411
0.33071781 0.22049148 0.57695352
0.60810302 0.30361190 0.44767799
0.30140923 0.51220505 0.67452316
0.51026943 0.60224922 0.45230226
0.32787012 0.09563456 0.65720027
0.21681821 0.22487015 0.48064772
0.66226158 0.23243267 0.32960036
0.70398021 0.30203520 0.56101882
0.15766868 0.54579558 0.66022795
0.36192778 0.56828787 0.79758283
0.32690937 0.87825060 0.44548836
0.46595025 0.67451753 0.33168534
0.60761308 0.68048048 0.53304123
0.28015025 0.82116173 0.46130460
position of ions in cartesian coordinates (Angst):
4.71116870 2.24920640 4.92409480
5.79164270 4.59928440 4.06838580
3.21580160 3.49474700 6.79591270
3.76575880 5.76170140 5.42964110
3.30717810 2.20491480 5.76953520
6.08103020 3.03611900 4.47677990
3.01409230 5.12205050 6.74523160
5.10269430 6.02249220 4.52302260
3.27870120 0.95634560 6.57200270
2.16818210 2.24870150 4.80647720
6.62261580 2.32432670 3.29600360
7.03980210 3.02035200 5.61018820
1.57668680 5.45795580 6.60227950
3.61927780 5.68287870 7.97582830
3.26909370 8.78250600 4.45488360
4.65950250 6.74517530 3.31685340
6.07613080 6.80480480 5.33041230
2.80150250 8.21161730 4.61304600
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4063 (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) : 0.3751367E+03 (-0.1428442E+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 = 1081.49131191
-Hartree energ DENC = -2871.93333317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14169668
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00622919
eigenvalues EBANDS = -267.29404991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.13667269 eV
energy without entropy = 375.13044350 energy(sigma->0) = 375.13459629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3715652E+03 (-0.3592793E+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 = 1081.49131191
-Hartree energ DENC = -2871.93333317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14169668
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00151648
eigenvalues EBANDS = -638.85452101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.57148887 eV
energy without entropy = 3.56997239 energy(sigma->0) = 3.57098338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1003065E+03 (-0.9998771E+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 = 1081.49131191
-Hartree energ DENC = -2871.93333317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14169668
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01468196
eigenvalues EBANDS = -739.17419675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73502139 eV
energy without entropy = -96.74970335 energy(sigma->0) = -96.73991537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4511812E+01 (-0.4500414E+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 = 1081.49131191
-Hartree energ DENC = -2871.93333317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14169668
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01880392
eigenvalues EBANDS = -743.69013025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24683293 eV
energy without entropy = -101.26563685 energy(sigma->0) = -101.25310090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8857878E-01 (-0.8854328E-01)
number of electron 50.0000100 magnetization
augmentation part 2.7013407 magnetization
Broyden mixing:
rms(total) = 0.22771E+01 rms(broyden)= 0.22762E+01
rms(prec ) = 0.27798E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49131191
-Hartree energ DENC = -2871.93333317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14169668
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01840364
eigenvalues EBANDS = -743.77830875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33541170 eV
energy without entropy = -101.35381535 energy(sigma->0) = -101.34154625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8684862E+01 (-0.3085180E+01)
number of electron 50.0000085 magnetization
augmentation part 2.1340562 magnetization
Broyden mixing:
rms(total) = 0.11918E+01 rms(broyden)= 0.11914E+01
rms(prec ) = 0.13245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1950
1.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49131191
-Hartree energ DENC = -2974.02204256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98181607
PAW double counting = 3167.14841537 -3105.54753171
entropy T*S EENTRO = 0.01906201
eigenvalues EBANDS = -638.35673172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65054943 eV
energy without entropy = -92.66961144 energy(sigma->0) = -92.65690344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8758689E+00 (-0.1727197E+00)
number of electron 50.0000084 magnetization
augmentation part 2.0471629 magnetization
Broyden mixing:
rms(total) = 0.48064E+00 rms(broyden)= 0.48057E+00
rms(prec ) = 0.58451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
1.1167 1.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49131191
-Hartree energ DENC = -3000.81764456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18381208
PAW double counting = 4902.12038194 -4840.65283811
entropy T*S EENTRO = 0.01632573
eigenvalues EBANDS = -612.75118069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77468051 eV
energy without entropy = -91.79100624 energy(sigma->0) = -91.78012242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3795246E+00 (-0.5559151E-01)
number of electron 50.0000085 magnetization
augmentation part 2.0666093 magnetization
Broyden mixing:
rms(total) = 0.16116E+00 rms(broyden)= 0.16114E+00
rms(prec ) = 0.22010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1912 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49131191
-Hartree energ DENC = -3016.49210498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49133621
PAW double counting = 5683.71985656 -5622.26515879
entropy T*S EENTRO = 0.01445782
eigenvalues EBANDS = -597.99000587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39515596 eV
energy without entropy = -91.40961378 energy(sigma->0) = -91.39997523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8048530E-01 (-0.1317899E-01)
number of electron 50.0000085 magnetization
augmentation part 2.0688557 magnetization
Broyden mixing:
rms(total) = 0.42266E-01 rms(broyden)= 0.42245E-01
rms(prec ) = 0.85219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5834
2.4416 1.0996 1.0996 1.6930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49131191
-Hartree energ DENC = -3032.15575904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48746149
PAW double counting = 5985.63397533 -5924.23315214
entropy T*S EENTRO = 0.01428211
eigenvalues EBANDS = -583.18794151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31467066 eV
energy without entropy = -91.32895277 energy(sigma->0) = -91.31943136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8296211E-02 (-0.4545663E-02)
number of electron 50.0000084 magnetization
augmentation part 2.0581586 magnetization
Broyden mixing:
rms(total) = 0.30298E-01 rms(broyden)= 0.30286E-01
rms(prec ) = 0.52940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6466
2.4806 2.4806 0.9499 1.1611 1.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49131191
-Hartree energ DENC = -3042.14721772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88195280
PAW double counting = 6001.17107330 -5939.78596907
entropy T*S EENTRO = 0.01463447
eigenvalues EBANDS = -573.56731133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30637445 eV
energy without entropy = -91.32100892 energy(sigma->0) = -91.31125261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4515546E-02 (-0.1236113E-02)
number of electron 50.0000084 magnetization
augmentation part 2.0649939 magnetization
Broyden mixing:
rms(total) = 0.13545E-01 rms(broyden)= 0.13537E-01
rms(prec ) = 0.29298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6537
2.7988 1.9152 1.9152 0.9561 1.1685 1.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49131191
-Hartree energ DENC = -3043.32168727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78967556
PAW double counting = 5920.75675041 -5859.32529526
entropy T*S EENTRO = 0.01457840
eigenvalues EBANDS = -572.35137493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31088999 eV
energy without entropy = -91.32546839 energy(sigma->0) = -91.31574946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3090202E-02 (-0.2892048E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0656164 magnetization
Broyden mixing:
rms(total) = 0.10748E-01 rms(broyden)= 0.10747E-01
rms(prec ) = 0.19187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7448
3.4415 2.5354 1.9794 0.9863 0.9863 1.1424 1.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49131191
-Hartree energ DENC = -3046.26021955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88763449
PAW double counting = 5938.48944097 -5877.05505636
entropy T*S EENTRO = 0.01449928
eigenvalues EBANDS = -569.51674213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31398020 eV
energy without entropy = -91.32847948 energy(sigma->0) = -91.31881329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3373244E-02 (-0.1087333E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0640416 magnetization
Broyden mixing:
rms(total) = 0.48692E-02 rms(broyden)= 0.48676E-02
rms(prec ) = 0.95537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8158
4.1207 2.4743 2.2105 0.9454 1.2023 1.2023 1.1855 1.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49131191
-Hartree energ DENC = -3047.74793241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89621827
PAW double counting = 5935.25889629 -5873.82382968
entropy T*S EENTRO = 0.01454541
eigenvalues EBANDS = -568.04171442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31735344 eV
energy without entropy = -91.33189885 energy(sigma->0) = -91.32220191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3259252E-02 (-0.8542767E-04)
number of electron 50.0000084 magnetization
augmentation part 2.0627708 magnetization
Broyden mixing:
rms(total) = 0.38586E-02 rms(broyden)= 0.38553E-02
rms(prec ) = 0.62270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8799
5.2901 2.6470 2.3137 1.3990 0.9153 1.1086 1.1086 1.0685 1.0685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49131191
-Hartree energ DENC = -3048.53909075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91056404
PAW double counting = 5943.79659217 -5882.36432186
entropy T*S EENTRO = 0.01462357
eigenvalues EBANDS = -567.26544297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32061269 eV
energy without entropy = -91.33523627 energy(sigma->0) = -91.32548722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1449276E-02 (-0.1815148E-04)
number of electron 50.0000084 magnetization
augmentation part 2.0623083 magnetization
Broyden mixing:
rms(total) = 0.38362E-02 rms(broyden)= 0.38357E-02
rms(prec ) = 0.53319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9525
6.0912 2.8123 2.3410 1.8796 1.1648 1.1648 1.0957 1.0957 0.9396 0.9396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49131191
-Hartree energ DENC = -3048.73646551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91437297
PAW double counting = 5945.69878414 -5884.26761469
entropy T*S EENTRO = 0.01458963
eigenvalues EBANDS = -567.07219161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32206197 eV
energy without entropy = -91.33665160 energy(sigma->0) = -91.32692518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.1413685E-02 (-0.3587300E-04)
number of electron 50.0000084 magnetization
augmentation part 2.0635965 magnetization
Broyden mixing:
rms(total) = 0.16780E-02 rms(broyden)= 0.16752E-02
rms(prec ) = 0.25131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0089
6.8598 3.1827 2.5551 1.9928 1.1572 1.1572 1.2543 0.9466 0.9466 1.0229
1.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49131191
-Hartree energ DENC = -3048.58611242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89964081
PAW double counting = 5938.73969944 -5877.30546515
entropy T*S EENTRO = 0.01455498
eigenvalues EBANDS = -567.21225641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32347565 eV
energy without entropy = -91.33803063 energy(sigma->0) = -91.32832731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4728296E-03 (-0.6914629E-05)
number of electron 50.0000084 magnetization
augmentation part 2.0638005 magnetization
Broyden mixing:
rms(total) = 0.14556E-02 rms(broyden)= 0.14551E-02
rms(prec ) = 0.18739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0090
6.9738 3.4049 2.5889 2.3507 1.6043 1.0623 1.0623 1.0891 1.0891 0.9151
0.9839 0.9839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49131191
-Hartree energ DENC = -3048.58329866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89864780
PAW double counting = 5938.79923932 -5877.36515640
entropy T*S EENTRO = 0.01457927
eigenvalues EBANDS = -567.21442292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32394848 eV
energy without entropy = -91.33852776 energy(sigma->0) = -91.32880824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2676713E-03 (-0.4853978E-05)
number of electron 50.0000084 magnetization
augmentation part 2.0635614 magnetization
Broyden mixing:
rms(total) = 0.98375E-03 rms(broyden)= 0.98333E-03
rms(prec ) = 0.12079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0443
7.3402 4.1456 2.6461 2.4156 1.7731 1.1658 1.1658 1.0801 1.0801 0.9192
0.9192 0.9623 0.9623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49131191
-Hartree energ DENC = -3048.56354696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89764152
PAW double counting = 5938.91978664 -5877.48609021
entropy T*S EENTRO = 0.01458847
eigenvalues EBANDS = -567.23305873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32421615 eV
energy without entropy = -91.33880463 energy(sigma->0) = -91.32907898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5298069E-04 (-0.7729714E-06)
number of electron 50.0000084 magnetization
augmentation part 2.0633943 magnetization
Broyden mixing:
rms(total) = 0.44316E-03 rms(broyden)= 0.44298E-03
rms(prec ) = 0.58749E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0443
7.6656 4.3395 2.7492 2.3573 1.8896 1.0493 1.0493 1.1717 1.1717 1.1274
1.1274 0.9772 0.9772 0.9679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49131191
-Hartree energ DENC = -3048.57710497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89885148
PAW double counting = 5940.02563394 -5878.59234721
entropy T*S EENTRO = 0.01458257
eigenvalues EBANDS = -567.22034805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32426914 eV
energy without entropy = -91.33885171 energy(sigma->0) = -91.32912999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.3360844E-04 (-0.8766393E-06)
number of electron 50.0000084 magnetization
augmentation part 2.0633746 magnetization
Broyden mixing:
rms(total) = 0.22223E-03 rms(broyden)= 0.22170E-03
rms(prec ) = 0.30555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0271
7.8243 4.5613 2.6201 2.6201 1.8294 1.6130 1.0176 1.0176 1.1636 1.1636
1.1124 1.1124 0.9226 0.9226 0.9056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49131191
-Hartree energ DENC = -3048.57788013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89918148
PAW double counting = 5940.19421384 -5878.76096316
entropy T*S EENTRO = 0.01457596
eigenvalues EBANDS = -567.21989384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32430274 eV
energy without entropy = -91.33887871 energy(sigma->0) = -91.32916140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1707790E-04 (-0.2351263E-06)
number of electron 50.0000084 magnetization
augmentation part 2.0633810 magnetization
Broyden mixing:
rms(total) = 0.22295E-03 rms(broyden)= 0.22291E-03
rms(prec ) = 0.28495E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0242
7.9040 4.7614 2.6925 2.6925 2.0261 1.8738 1.0618 1.0618 1.1499 1.1499
1.0639 1.0639 0.9362 0.9362 1.0064 1.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49131191
-Hartree energ DENC = -3048.57167068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89883826
PAW double counting = 5940.21658334 -5878.78335097
entropy T*S EENTRO = 0.01457657
eigenvalues EBANDS = -567.22575945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32431982 eV
energy without entropy = -91.33889640 energy(sigma->0) = -91.32917868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.5756877E-05 (-0.9551570E-07)
number of electron 50.0000084 magnetization
augmentation part 2.0633810 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.49131191
-Hartree energ DENC = -3048.57265625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89888388
PAW double counting = 5940.31744924 -5878.88422549
entropy T*S EENTRO = 0.01457859
eigenvalues EBANDS = -567.22481865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32432558 eV
energy without entropy = -91.33890417 energy(sigma->0) = -91.32918511
--------------------------------------------------------------------------------------------------------
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 -79.7163 2 -79.7207 3 -79.7451 4 -79.7219 5 -93.1665
6 -93.1228 7 -93.1489 8 -93.1153 9 -39.7177 10 -39.6553
11 -39.6795 12 -39.6253 13 -39.7195 14 -39.7323 15 -40.3802
16 -39.7028 17 -39.6627 18 -40.3963
E-fermi : -5.7154 XC(G=0): -2.5943 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3401 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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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
13.685 -16.769 -0.036 -0.020 0.002 0.045 0.025 -0.003
-16.769 20.577 0.046 0.025 -0.003 -0.057 -0.031 0.004
-0.036 0.046 -10.249 0.013 -0.039 12.661 -0.017 0.052
-0.020 0.025 0.013 -10.254 0.062 -0.017 12.667 -0.083
0.002 -0.003 -0.039 0.062 -10.356 0.052 -0.083 12.804
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-0.003 0.004 0.052 -0.083 12.804 -0.070 0.111 -15.751
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.125 0.067 -0.008 0.050 0.027 -0.003
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0.125 0.116 2.259 -0.028 0.076 0.275 -0.018 0.053
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-0.003 -0.001 0.053 -0.084 0.422 0.015 -0.024 0.080
------------------------ 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 169.94678 1200.80301 -289.26055 -28.38996 -48.45579 -730.81431
Hartree 856.68496 1656.54489 535.34338 -31.83507 -33.25730 -473.98123
E(xc) -204.60977 -204.10422 -204.95984 0.09039 -0.06609 -0.65927
Local -1603.49542 -3415.93959 -836.68058 64.31628 79.27354 1179.88459
n-local 14.81290 14.77297 15.18718 -0.58826 0.24972 1.24700
augment 7.60195 6.94453 7.97563 -0.04622 0.05112 0.75550
Kinetic 749.06437 730.86916 762.50108 -3.79797 2.08693 23.28137
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4611886 -2.5761882 -2.3606408 -0.2508146 -0.1178755 -0.2863466
in kB -3.9432605 -4.1275103 -3.7821651 -0.4018494 -0.1888575 -0.4587780
external PRESSURE = -3.9509787 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
-----------------------------------------------------------------------------------------------
-.321E+02 0.181E+03 0.636E+02 0.331E+02 -.196E+03 -.716E+02 -.976E+00 0.146E+02 0.797E+01 0.283E-04 -.343E-04 0.122E-03
-.144E+03 -.488E+02 0.155E+03 0.151E+03 0.518E+02 -.172E+03 -.769E+01 -.286E+01 0.169E+02 0.189E-03 0.224E-03 -.344E-03
0.829E+02 0.659E+02 -.196E+03 -.804E+02 -.731E+02 0.216E+03 -.251E+01 0.696E+01 -.207E+02 -.923E-04 -.941E-05 0.364E-03
0.889E+02 -.148E+03 0.145E+02 -.101E+03 0.156E+03 -.223E+02 0.120E+02 -.769E+01 0.794E+01 0.581E-05 0.193E-03 0.688E-04
0.117E+03 0.141E+03 -.912E+01 -.120E+03 -.143E+03 0.860E+01 0.248E+01 0.234E+01 0.510E+00 -.322E-03 0.407E-04 0.355E-03
-.164E+03 0.836E+02 0.383E+02 0.167E+03 -.852E+02 -.379E+02 -.354E+01 0.145E+01 -.292E+00 0.257E-03 0.378E-03 -.172E-03
0.105E+03 -.929E+02 -.133E+03 -.106E+03 0.947E+02 0.136E+03 0.161E+01 -.158E+01 -.229E+01 0.527E-04 -.731E-04 0.890E-04
-.719E+02 -.156E+03 0.628E+02 0.727E+02 0.159E+03 -.633E+02 -.707E+00 -.343E+01 0.573E+00 0.371E-04 -.133E-03 -.628E-04
0.108E+02 0.423E+02 -.272E+02 -.108E+02 -.449E+02 0.290E+02 0.654E-01 0.272E+01 -.173E+01 -.371E-04 -.429E-04 0.428E-04
0.450E+02 0.143E+02 0.283E+02 -.473E+02 -.142E+02 -.303E+02 0.240E+01 -.750E-01 0.203E+01 -.380E-04 -.642E-05 0.255E-04
-.294E+02 0.268E+02 0.390E+02 0.306E+02 -.283E+02 -.416E+02 -.118E+01 0.157E+01 0.257E+01 0.352E-04 -.674E-05 -.589E-04
-.448E+02 0.100E+02 -.295E+02 0.469E+02 -.101E+02 0.320E+02 -.206E+01 0.356E-01 -.242E+01 0.396E-04 0.274E-04 0.293E-04
0.507E+02 -.176E+02 -.909E+01 -.539E+02 0.183E+02 0.882E+01 0.311E+01 -.735E+00 0.326E+00 -.848E-05 -.415E-05 0.464E-04
-.735E+01 -.241E+02 -.489E+02 0.867E+01 0.253E+02 0.516E+02 -.132E+01 -.122E+01 -.267E+01 0.808E-05 0.203E-04 0.403E-04
-.297E+01 -.209E+02 0.123E+02 0.595E+01 0.246E+02 -.134E+02 -.309E+01 -.377E+01 0.106E+01 0.120E-04 -.262E-04 0.298E-04
0.519E+01 -.312E+02 0.439E+02 -.614E+01 0.329E+02 -.468E+02 0.102E+01 -.162E+01 0.267E+01 0.190E-04 0.266E-04 -.301E-04
-.372E+02 -.352E+02 -.181E+02 0.394E+02 0.369E+02 0.198E+02 -.206E+01 -.167E+01 -.173E+01 -.244E-04 0.753E-05 -.440E-06
0.270E+02 0.974E+00 0.359E+01 -.300E+02 -.464E+01 -.257E+01 0.311E+01 0.380E+01 -.105E+01 0.589E-04 0.297E-04 0.228E-04
-----------------------------------------------------------------------------------------------
-.645E+00 -.887E+01 -.974E+01 -.142E-13 0.105E-12 0.777E-13 0.635E+00 0.887E+01 0.976E+01 0.220E-03 0.612E-03 0.568E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71117 2.24921 4.92409 -0.006337 0.004017 -0.044861
5.79164 4.59928 4.06839 -0.073585 0.061424 -0.038252
3.21580 3.49475 6.79591 -0.029290 -0.224877 -0.032018
3.76576 5.76170 5.42964 -0.184457 -0.132613 0.150972
3.30718 2.20491 5.76954 -0.044893 0.023103 -0.006473
6.08103 3.03612 4.47678 0.017031 -0.080462 0.022090
3.01409 5.12205 6.74523 0.074050 0.188345 -0.151492
5.10269 6.02249 4.52302 0.087018 -0.067497 0.063961
3.27870 0.95635 6.57200 0.021990 0.038620 0.055302
2.16818 2.24870 4.80648 0.038305 0.021152 0.011675
6.62262 2.32433 3.29600 0.015449 0.034397 -0.079637
7.03980 3.02035 5.61019 0.060483 -0.016108 0.091330
1.57669 5.45796 6.60228 -0.080735 -0.011014 0.051460
3.61928 5.68288 7.97583 -0.002842 0.020675 0.108847
3.26909 8.78251 4.45488 -0.110204 -0.042380 0.021743
4.65950 6.74518 3.31685 0.065111 0.029202 -0.189359
6.07613 6.80480 5.33041 0.084511 0.019345 -0.013140
2.80150 8.21162 4.61305 0.068394 0.134670 -0.022146
-----------------------------------------------------------------------------------
total drift: -0.009361 0.005934 0.019294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3243255787 eV
energy without entropy= -91.3389041674 energy(sigma->0) = -91.32918511
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.005 4.218
2 1.236 2.974 0.005 4.215
3 1.238 2.968 0.005 4.212
4 1.235 2.981 0.005 4.220
5 0.672 0.955 0.304 1.932
6 0.672 0.959 0.309 1.940
7 0.674 0.961 0.308 1.943
8 0.674 0.961 0.310 1.945
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.154 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.475
User time (sec): 158.580
System time (sec): 0.896
Elapsed time (sec): 159.721
Maximum memory used (kb): 886436.
Average memory used (kb): N/A
Minor page faults: 171760
Major page faults: 0
Voluntary context switches: 5107