./iterations/neb0_image09_iter172_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 04:30:42
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.217 0.494- 6 1.64 5 1.64
2 0.567 0.452 0.401- 8 1.64 6 1.64
3 0.323 0.349 0.678- 7 1.65 5 1.65
4 0.374 0.578 0.543- 7 1.64 8 1.65
5 0.334 0.216 0.583- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.299 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.336 0.097 0.672- 5 1.48
10 0.218 0.213 0.488- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.704 0.302 0.556- 6 1.49
13 0.154 0.540 0.659- 7 1.49
14 0.355 0.568 0.799- 7 1.49
15 0.319 0.903 0.424- 18 0.76
16 0.474 0.677 0.332- 8 1.48
17 0.615 0.665 0.534- 8 1.49
18 0.289 0.856 0.475- 15 0.76
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)
0.472089750 0.216928280 0.493908500
0.567437840 0.452392060 0.400618160
0.323231350 0.349330140 0.678310230
0.374071700 0.578413830 0.542735160
0.333794120 0.215585240 0.582654830
0.605629950 0.298571750 0.444516480
0.299216800 0.512237580 0.672702220
0.510180670 0.597680760 0.451741060
0.335820720 0.096861790 0.671801220
0.218332720 0.212965100 0.488433020
0.659446780 0.229282110 0.325041740
0.704401800 0.302304350 0.556222780
0.153797470 0.540491300 0.658821170
0.355226910 0.568474970 0.798594210
0.319438000 0.903139200 0.424270230
0.473891660 0.677117220 0.331814580
0.614703110 0.665177980 0.533750680
0.289374760 0.855564260 0.475121460
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)
0.47208975 0.21692828 0.49390850
0.56743784 0.45239206 0.40061816
0.32323135 0.34933014 0.67831023
0.37407170 0.57841383 0.54273516
0.33379412 0.21558524 0.58265483
0.60562995 0.29857175 0.44451648
0.29921680 0.51223758 0.67270222
0.51018067 0.59768076 0.45174106
0.33582072 0.09686179 0.67180122
0.21833272 0.21296510 0.48843302
0.65944678 0.22928211 0.32504174
0.70440180 0.30230435 0.55622278
0.15379747 0.54049130 0.65882117
0.35522691 0.56847497 0.79859421
0.31943800 0.90313920 0.42427023
0.47389166 0.67711722 0.33181458
0.61470311 0.66517798 0.53375068
0.28937476 0.85556426 0.47512146
position of ions in cartesian coordinates (Angst):
4.72089750 2.16928280 4.93908500
5.67437840 4.52392060 4.00618160
3.23231350 3.49330140 6.78310230
3.74071700 5.78413830 5.42735160
3.33794120 2.15585240 5.82654830
6.05629950 2.98571750 4.44516480
2.99216800 5.12237580 6.72702220
5.10180670 5.97680760 4.51741060
3.35820720 0.96861790 6.71801220
2.18332720 2.12965100 4.88433020
6.59446780 2.29282110 3.25041740
7.04401800 3.02304350 5.56222780
1.53797470 5.40491300 6.58821170
3.55226910 5.68474970 7.98594210
3.19438000 9.03139200 4.24270230
4.73891660 6.77117220 3.31814580
6.14703110 6.65177980 5.33750680
2.89374760 8.55564260 4.75121460
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
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) : 0.3740247E+03 (-0.1427959E+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 = 1067.94874533
-Hartree energ DENC = -2859.71455776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04451827
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01921190
eigenvalues EBANDS = -266.99805251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.02468321 eV
energy without entropy = 374.00547131 energy(sigma->0) = 374.01827924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707619E+03 (-0.3580108E+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 = 1067.94874533
-Hartree energ DENC = -2859.71455776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04451827
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145844
eigenvalues EBANDS = -637.74216310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.26281917 eV
energy without entropy = 3.26136072 energy(sigma->0) = 3.26233302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9976378E+02 (-0.9943171E+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 = 1067.94874533
-Hartree energ DENC = -2859.71455776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04451827
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01454047
eigenvalues EBANDS = -737.51902639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.50096210 eV
energy without entropy = -96.51550257 energy(sigma->0) = -96.50580893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4726634E+01 (-0.4715682E+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 = 1067.94874533
-Hartree energ DENC = -2859.71455776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04451827
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01843813
eigenvalues EBANDS = -742.24955825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22759630 eV
energy without entropy = -101.24603443 energy(sigma->0) = -101.23374235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9441558E-01 (-0.9437398E-01)
number of electron 49.9999984 magnetization
augmentation part 2.6991974 magnetization
Broyden mixing:
rms(total) = 0.22666E+01 rms(broyden)= 0.22657E+01
rms(prec ) = 0.27698E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.94874533
-Hartree energ DENC = -2859.71455776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04451827
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01808202
eigenvalues EBANDS = -742.34361773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32201188 eV
energy without entropy = -101.34009390 energy(sigma->0) = -101.32803922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8652257E+01 (-0.3090071E+01)
number of electron 49.9999984 magnetization
augmentation part 2.1307691 magnetization
Broyden mixing:
rms(total) = 0.11891E+01 rms(broyden)= 0.11887E+01
rms(prec ) = 0.13212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
1.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.94874533
-Hartree energ DENC = -2961.59950492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87720092
PAW double counting = 3153.91050400 -3092.30013642
entropy T*S EENTRO = 0.01808100
eigenvalues EBANDS = -637.15979553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66975443 eV
energy without entropy = -92.68783543 energy(sigma->0) = -92.67578143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8631637E+00 (-0.1716179E+00)
number of electron 49.9999984 magnetization
augmentation part 2.0448421 magnetization
Broyden mixing:
rms(total) = 0.47920E+00 rms(broyden)= 0.47914E+00
rms(prec ) = 0.58282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.1142 1.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.94874533
-Hartree energ DENC = -2987.89178697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05262799
PAW double counting = 4866.16968985 -4804.68343640
entropy T*S EENTRO = 0.01583760
eigenvalues EBANDS = -612.05341933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80659073 eV
energy without entropy = -91.82242833 energy(sigma->0) = -91.81186993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3745022E+00 (-0.5426170E-01)
number of electron 49.9999985 magnetization
augmentation part 2.0637636 magnetization
Broyden mixing:
rms(total) = 0.16282E+00 rms(broyden)= 0.16281E+00
rms(prec ) = 0.22168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1947 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.94874533
-Hartree energ DENC = -3003.46194386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35339374
PAW double counting = 5634.11753681 -5572.64248636
entropy T*S EENTRO = 0.01442624
eigenvalues EBANDS = -597.39691165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43208855 eV
energy without entropy = -91.44651480 energy(sigma->0) = -91.43689730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8138471E-01 (-0.1312678E-01)
number of electron 49.9999985 magnetization
augmentation part 2.0659503 magnetization
Broyden mixing:
rms(total) = 0.42241E-01 rms(broyden)= 0.42220E-01
rms(prec ) = 0.85064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5729
2.4296 1.0966 1.0966 1.6686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.94874533
-Hartree energ DENC = -3019.19271812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35676926
PAW double counting = 5935.15388059 -5873.73188483
entropy T*S EENTRO = 0.01440274
eigenvalues EBANDS = -582.53505001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35070384 eV
energy without entropy = -91.36510658 energy(sigma->0) = -91.35550476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8273796E-02 (-0.4369569E-02)
number of electron 49.9999985 magnetization
augmentation part 2.0554316 magnetization
Broyden mixing:
rms(total) = 0.29854E-01 rms(broyden)= 0.29842E-01
rms(prec ) = 0.52913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6421
2.4730 2.4730 0.9480 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.94874533
-Hartree energ DENC = -3028.90587570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73863839
PAW double counting = 5948.02679483 -5886.61978844
entropy T*S EENTRO = 0.01478933
eigenvalues EBANDS = -573.18088497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34243005 eV
energy without entropy = -91.35721938 energy(sigma->0) = -91.34735983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4316118E-02 (-0.1158596E-02)
number of electron 49.9999985 magnetization
augmentation part 2.0622027 magnetization
Broyden mixing:
rms(total) = 0.13208E-01 rms(broyden)= 0.13201E-01
rms(prec ) = 0.29258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6516
2.7888 1.9188 1.9188 0.9542 1.1646 1.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.94874533
-Hartree energ DENC = -3030.24690633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65573729
PAW double counting = 5870.91854662 -5809.46619398
entropy T*S EENTRO = 0.01473293
eigenvalues EBANDS = -571.80655923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34674617 eV
energy without entropy = -91.36147910 energy(sigma->0) = -91.35165714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3170280E-02 (-0.2800655E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0625537 magnetization
Broyden mixing:
rms(total) = 0.10258E-01 rms(broyden)= 0.10257E-01
rms(prec ) = 0.18698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7742
3.5951 2.5514 1.9977 0.9932 0.9932 1.1444 1.1444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.94874533
-Hartree energ DENC = -3033.26202519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75432559
PAW double counting = 5886.26857233 -5824.81297347
entropy T*S EENTRO = 0.01469072
eigenvalues EBANDS = -568.89640296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34991645 eV
energy without entropy = -91.36460717 energy(sigma->0) = -91.35481336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3547823E-02 (-0.1109922E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0609977 magnetization
Broyden mixing:
rms(total) = 0.46996E-02 rms(broyden)= 0.46980E-02
rms(prec ) = 0.91966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8445
4.1957 2.5191 2.1484 1.5224 0.9429 1.0748 1.1761 1.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.94874533
-Hartree energ DENC = -3034.76283409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76222344
PAW double counting = 5882.97480251 -5821.51822558
entropy T*S EENTRO = 0.01472847
eigenvalues EBANDS = -567.40805556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35346427 eV
energy without entropy = -91.36819274 energy(sigma->0) = -91.35837376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3600687E-02 (-0.8918204E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0601043 magnetization
Broyden mixing:
rms(total) = 0.39219E-02 rms(broyden)= 0.39189E-02
rms(prec ) = 0.61021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8715
5.2714 2.6272 2.3056 1.4081 0.9143 1.0820 1.0820 1.0765 1.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.94874533
-Hartree energ DENC = -3035.47744064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77199635
PAW double counting = 5891.33617989 -5829.88224210
entropy T*S EENTRO = 0.01477969
eigenvalues EBANDS = -566.70423467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35706496 eV
energy without entropy = -91.37184465 energy(sigma->0) = -91.36199152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9658866E-03 (-0.1448244E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0596621 magnetization
Broyden mixing:
rms(total) = 0.35740E-02 rms(broyden)= 0.35735E-02
rms(prec ) = 0.50792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9191
5.9062 2.7410 2.3225 1.8180 0.9495 0.9495 1.1142 1.1142 1.1382 1.1382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.94874533
-Hartree energ DENC = -3035.64386503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77692007
PAW double counting = 5893.08244366 -5831.62955515
entropy T*S EENTRO = 0.01475559
eigenvalues EBANDS = -566.54262650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35803084 eV
energy without entropy = -91.37278643 energy(sigma->0) = -91.36294937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.1355572E-02 (-0.3441124E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0606088 magnetization
Broyden mixing:
rms(total) = 0.17579E-02 rms(broyden)= 0.17550E-02
rms(prec ) = 0.26566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0016
6.8879 3.1693 2.5284 1.9877 1.1603 1.1603 1.2225 0.9603 0.9603 0.9902
0.9902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.94874533
-Hartree energ DENC = -3035.53775350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76532460
PAW double counting = 5887.43343557 -5825.97814040
entropy T*S EENTRO = 0.01472529
eigenvalues EBANDS = -566.64087449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35938642 eV
energy without entropy = -91.37411170 energy(sigma->0) = -91.36429484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.5062520E-03 (-0.6574757E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0608968 magnetization
Broyden mixing:
rms(total) = 0.14008E-02 rms(broyden)= 0.14004E-02
rms(prec ) = 0.18539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9760
6.9981 3.2832 2.5191 2.2066 1.4723 1.1341 1.1341 0.9226 1.0036 1.0036
1.0175 1.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.94874533
-Hartree energ DENC = -3035.50645481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76248747
PAW double counting = 5887.23807926 -5825.78262774
entropy T*S EENTRO = 0.01473423
eigenvalues EBANDS = -566.67000761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35989267 eV
energy without entropy = -91.37462690 energy(sigma->0) = -91.36480408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2544206E-03 (-0.4843670E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0607767 magnetization
Broyden mixing:
rms(total) = 0.92332E-03 rms(broyden)= 0.92262E-03
rms(prec ) = 0.11649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0225
7.3355 4.0096 2.5802 2.3992 1.7449 1.1439 1.1439 1.0555 1.0555 0.9304
0.9304 0.9819 0.9819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.94874533
-Hartree energ DENC = -3035.48018188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76112780
PAW double counting = 5887.12323497 -5825.66786034
entropy T*S EENTRO = 0.01474247
eigenvalues EBANDS = -566.69510665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36014709 eV
energy without entropy = -91.37488956 energy(sigma->0) = -91.36506124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9871648E-04 (-0.9961136E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0606238 magnetization
Broyden mixing:
rms(total) = 0.52423E-03 rms(broyden)= 0.52412E-03
rms(prec ) = 0.67916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0192
7.5511 4.3242 2.7317 2.4238 1.8861 0.9846 0.9846 1.1533 1.1533 1.0089
1.0089 0.9507 1.0534 1.0534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.94874533
-Hartree energ DENC = -3035.48952548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76208936
PAW double counting = 5887.98448643 -5826.52949338
entropy T*S EENTRO = 0.01474313
eigenvalues EBANDS = -566.68644238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36024580 eV
energy without entropy = -91.37498893 energy(sigma->0) = -91.36516018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3952868E-04 (-0.6628361E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0604932 magnetization
Broyden mixing:
rms(total) = 0.28244E-03 rms(broyden)= 0.28220E-03
rms(prec ) = 0.37736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0659
7.8298 4.7257 2.6976 2.6976 1.9231 1.9231 1.0175 1.0175 1.1238 1.1238
0.9139 0.9587 0.9587 1.0392 1.0392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.94874533
-Hartree energ DENC = -3035.49947548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76294629
PAW double counting = 5888.24876410 -5826.79398205
entropy T*S EENTRO = 0.01474148
eigenvalues EBANDS = -566.67717620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36028533 eV
energy without entropy = -91.37502681 energy(sigma->0) = -91.36519916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.2157799E-04 (-0.4507577E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0605310 magnetization
Broyden mixing:
rms(total) = 0.17160E-03 rms(broyden)= 0.17137E-03
rms(prec ) = 0.21504E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0383
7.9285 4.8711 2.7760 2.7760 2.1981 1.7957 1.0136 1.0136 0.9350 0.9350
1.0189 1.0189 1.1213 1.1213 1.0449 1.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.94874533
-Hartree energ DENC = -3035.49057401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76247175
PAW double counting = 5888.00447539 -5826.54959237
entropy T*S EENTRO = 0.01473817
eigenvalues EBANDS = -566.68572237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36030691 eV
energy without entropy = -91.37504509 energy(sigma->0) = -91.36521964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3549655E-05 (-0.1006803E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0605310 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.94874533
-Hartree energ DENC = -3035.49103297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76252626
PAW double counting = 5888.00910813 -5826.55420519
entropy T*S EENTRO = 0.01473827
eigenvalues EBANDS = -566.68534148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36031046 eV
energy without entropy = -91.37504873 energy(sigma->0) = -91.36522322
--------------------------------------------------------------------------------------------------------
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 -79.6959 2 -79.7211 3 -79.7068 4 -79.7661 5 -93.1375
6 -93.1414 7 -93.1588 8 -93.1714 9 -39.6777 10 -39.6451
11 -39.6998 12 -39.6483 13 -39.6822 14 -39.6876 15 -40.3765
16 -39.7023 17 -39.6757 18 -40.3820
E-fermi : -5.7258 XC(G=0): -2.6014 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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
13.682 -16.764 -0.038 -0.019 0.002 0.048 0.024 -0.002
-16.764 20.571 0.049 0.024 -0.002 -0.062 -0.031 0.003
-0.038 0.049 -10.247 0.013 -0.038 12.658 -0.018 0.050
-0.019 0.024 0.013 -10.254 0.065 -0.018 12.667 -0.087
0.002 -0.002 -0.038 0.065 -10.347 0.050 -0.087 12.792
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-0.002 0.003 0.050 -0.087 12.792 -0.068 0.117 -15.734
total augmentation occupancy for first ion, spin component: 1
3.016 0.577 0.134 0.065 -0.007 0.054 0.026 -0.003
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0.134 0.125 2.262 -0.030 0.075 0.276 -0.019 0.051
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-0.003 -0.001 0.051 -0.088 0.414 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 106.83925 1218.98965 -257.88228 -42.98312 -48.78634 -738.10718
Hartree 809.81352 1672.32905 553.34407 -36.51615 -30.15846 -476.45609
E(xc) -204.53123 -203.96365 -204.70653 0.03049 -0.11231 -0.67510
Local -1496.25075 -3450.40528 -882.67207 80.99214 74.71865 1188.61889
n-local 14.97039 14.39261 15.14584 -0.35958 0.28958 0.98431
augment 7.63596 6.97395 7.90536 0.01580 0.07125 0.79952
Kinetic 750.78011 731.29338 758.12584 -1.24916 4.11612 24.80287
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2096787 -2.8572289 -3.2067128 -0.0695817 0.1384825 -0.0327852
in kB -5.1424744 -4.5777874 -5.1377226 -0.1114822 0.2218736 -0.0525277
external PRESSURE = -4.9526615 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
-----------------------------------------------------------------------------------------------
-.346E+02 0.183E+03 0.578E+02 0.354E+02 -.199E+03 -.656E+02 -.823E+00 0.157E+02 0.783E+01 0.869E-04 -.867E-04 0.139E-03
-.124E+03 -.443E+02 0.166E+03 0.128E+03 0.458E+02 -.185E+03 -.362E+01 -.148E+01 0.189E+02 0.117E-03 0.248E-03 -.347E-03
0.800E+02 0.583E+02 -.191E+03 -.773E+02 -.640E+02 0.211E+03 -.264E+01 0.578E+01 -.198E+02 -.693E-04 0.935E-05 0.653E-03
0.883E+02 -.156E+03 0.161E+02 -.100E+03 0.166E+03 -.244E+02 0.119E+02 -.932E+01 0.815E+01 -.612E-04 0.299E-03 0.775E-04
0.113E+03 0.140E+03 -.181E+02 -.115E+03 -.142E+03 0.180E+02 0.263E+01 0.229E+01 0.101E+00 -.625E-03 0.361E-03 0.787E-03
-.167E+03 0.795E+02 0.398E+02 0.170E+03 -.808E+02 -.398E+02 -.327E+01 0.125E+01 -.818E-01 0.497E-03 0.613E-03 -.290E-03
0.107E+03 -.911E+02 -.131E+03 -.109E+03 0.928E+02 0.133E+03 0.171E+01 -.173E+01 -.213E+01 0.194E-03 -.352E-03 -.372E-04
-.753E+02 -.155E+03 0.577E+02 0.771E+02 0.158E+03 -.584E+02 -.192E+01 -.304E+01 0.752E+00 -.135E-03 -.191E-03 0.202E-04
0.884E+01 0.411E+02 -.306E+02 -.879E+01 -.437E+02 0.326E+02 -.455E-01 0.257E+01 -.193E+01 -.474E-04 -.333E-04 0.553E-04
0.454E+02 0.155E+02 0.266E+02 -.478E+02 -.156E+02 -.286E+02 0.244E+01 0.624E-01 0.200E+01 -.553E-04 -.225E-05 0.343E-04
-.294E+02 0.261E+02 0.394E+02 0.306E+02 -.276E+02 -.420E+02 -.117E+01 0.151E+01 0.261E+01 0.430E-04 -.195E-05 -.569E-04
-.454E+02 0.824E+01 -.283E+02 0.475E+02 -.816E+01 0.307E+02 -.208E+01 -.685E-01 -.235E+01 0.536E-04 0.301E-04 0.275E-04
0.509E+02 -.162E+02 -.862E+01 -.540E+02 0.169E+02 0.832E+01 0.311E+01 -.602E+00 0.299E+00 0.164E-04 -.145E-04 0.421E-04
-.586E+01 -.240E+02 -.486E+02 0.706E+01 0.252E+02 0.512E+02 -.119E+01 -.119E+01 -.270E+01 0.140E-05 -.134E-05 0.161E-04
0.145E+01 -.129E+02 0.231E+02 0.402E+00 0.159E+02 -.262E+02 -.196E+01 -.309E+01 0.333E+01 0.158E-04 -.380E-04 0.473E-04
0.279E+01 -.325E+02 0.423E+02 -.359E+01 0.342E+02 -.449E+02 0.795E+00 -.173E+01 0.261E+01 0.136E-04 0.124E-04 -.475E-05
-.393E+02 -.327E+02 -.186E+02 0.415E+02 0.341E+02 0.203E+02 -.221E+01 -.143E+01 -.173E+01 -.417E-04 0.948E-06 -.703E-05
0.202E+02 0.413E+01 -.740E+01 -.221E+02 -.709E+01 0.105E+02 0.197E+01 0.312E+01 -.331E+01 0.550E-04 0.185E-04 0.483E-05
-----------------------------------------------------------------------------------------------
-.367E+01 -.860E+01 -.125E+02 -.782E-13 -.462E-13 0.533E-14 0.365E+01 0.859E+01 0.126E+02 0.591E-04 0.872E-03 0.116E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72090 2.16928 4.93909 -0.038188 -0.025953 0.031868
5.67438 4.52392 4.00618 0.002898 -0.006187 0.007503
3.23231 3.49330 6.78310 0.019951 0.039379 -0.040350
3.74072 5.78414 5.42735 0.132858 0.056062 -0.133532
3.33794 2.15585 5.82655 0.002695 -0.002053 -0.001594
6.05630 2.98572 4.44516 -0.015396 -0.015419 0.006122
2.99217 5.12238 6.72702 -0.069768 -0.076143 0.112743
5.10181 5.97681 4.51741 -0.061992 0.006524 0.064610
3.35821 0.96862 6.71801 0.007123 0.016137 -0.000244
2.18333 2.12965 4.88433 0.010265 -0.016762 0.005592
6.59447 2.29282 3.25042 0.011586 -0.004578 -0.023701
7.04402 3.02304 5.56223 -0.003046 0.010949 -0.011629
1.53797 5.40491 6.58821 0.012506 0.007206 -0.001808
3.55227 5.68475 7.98594 0.001743 0.008820 -0.024912
3.19438 9.03139 4.24270 -0.101871 -0.134243 0.155463
4.73892 6.77117 3.31815 0.002916 -0.028769 0.002509
6.14703 6.65178 5.33751 -0.003105 0.000999 0.015696
2.89375 8.55564 4.75121 0.088824 0.164031 -0.164334
-----------------------------------------------------------------------------------
total drift: -0.015586 -0.009135 0.015991
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3603104609 eV
energy without entropy= -91.3750487328 energy(sigma->0) = -91.36522322
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.236 2.973 0.005 4.214
3 1.238 2.968 0.005 4.211
4 1.235 2.976 0.005 4.215
5 0.672 0.954 0.304 1.931
6 0.672 0.957 0.307 1.935
7 0.673 0.957 0.306 1.936
8 0.672 0.954 0.304 1.930
9 0.152 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 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 156.094
User time (sec): 155.290
System time (sec): 0.804
Elapsed time (sec): 156.283
Maximum memory used (kb): 892484.
Average memory used (kb): N/A
Minor page faults: 176571
Major page faults: 0
Voluntary context switches: 4745