./iterations/neb0_image09_iter233_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:22:22
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 0.215 0.494- 5 1.64 6 1.64
2 0.570 0.451 0.404- 6 1.64 8 1.64
3 0.322 0.350 0.676- 7 1.64 5 1.65
4 0.376 0.580 0.543- 8 1.64 7 1.65
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.296 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.673- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.334 0.097 0.672- 5 1.48
10 0.219 0.211 0.486- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.706 0.297 0.557- 6 1.49
13 0.156 0.543 0.659- 7 1.49
14 0.358 0.567 0.798- 7 1.49
15 0.316 0.914 0.433- 18 0.75
16 0.475 0.673 0.331- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.280 0.858 0.467- 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)
0.472268820 0.215014510 0.493970090
0.570174610 0.451236950 0.404460250
0.322416590 0.349653630 0.676020910
0.375696820 0.579533650 0.542759720
0.333425620 0.214970950 0.581635940
0.606423060 0.296464450 0.445316380
0.300427440 0.512549120 0.672807250
0.511770390 0.597306550 0.452387240
0.334131340 0.096801370 0.671511580
0.218965950 0.211030560 0.486258390
0.659041750 0.228554930 0.324300790
0.705776110 0.296814590 0.556513970
0.155738770 0.543301050 0.659467310
0.358037340 0.567355960 0.798345480
0.315931610 0.914195240 0.432628780
0.474695690 0.673060650 0.331025500
0.614672850 0.666574650 0.534224450
0.280491370 0.858099150 0.467423600
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)
0.47226882 0.21501451 0.49397009
0.57017461 0.45123695 0.40446025
0.32241659 0.34965363 0.67602091
0.37569682 0.57953365 0.54275972
0.33342562 0.21497095 0.58163594
0.60642306 0.29646445 0.44531638
0.30042744 0.51254912 0.67280725
0.51177039 0.59730655 0.45238724
0.33413134 0.09680137 0.67151158
0.21896595 0.21103056 0.48625839
0.65904175 0.22855493 0.32430079
0.70577611 0.29681459 0.55651397
0.15573877 0.54330105 0.65946731
0.35803734 0.56735596 0.79834548
0.31593161 0.91419524 0.43262878
0.47469569 0.67306065 0.33102550
0.61467285 0.66657465 0.53422445
0.28049137 0.85809915 0.46742360
position of ions in cartesian coordinates (Angst):
4.72268820 2.15014510 4.93970090
5.70174610 4.51236950 4.04460250
3.22416590 3.49653630 6.76020910
3.75696820 5.79533650 5.42759720
3.33425620 2.14970950 5.81635940
6.06423060 2.96464450 4.45316380
3.00427440 5.12549120 6.72807250
5.11770390 5.97306550 4.52387240
3.34131340 0.96801370 6.71511580
2.18965950 2.11030560 4.86258390
6.59041750 2.28554930 3.24300790
7.05776110 2.96814590 5.56513970
1.55738770 5.43301050 6.59467310
3.58037340 5.67355960 7.98345480
3.15931610 9.14195240 4.32628780
4.74695690 6.73060650 3.31025500
6.14672850 6.66574650 5.34224450
2.80491370 8.58099150 4.67423600
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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) : 0.3741358E+03 (-0.1428217E+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 = 1066.83390685
-Hartree energ DENC = -2858.11382164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05660890
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02024367
eigenvalues EBANDS = -267.38591733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.13583844 eV
energy without entropy = 374.11559477 energy(sigma->0) = 374.12909055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708410E+03 (-0.3582334E+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 = 1066.83390685
-Hartree energ DENC = -2858.11382164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05660890
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147098
eigenvalues EBANDS = -638.20813433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29484875 eV
energy without entropy = 3.29337777 energy(sigma->0) = 3.29435843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000496E+03 (-0.9971961E+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 = 1066.83390685
-Hartree energ DENC = -2858.11382164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05660890
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01452449
eigenvalues EBANDS = -738.27081249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.75477590 eV
energy without entropy = -96.76930039 energy(sigma->0) = -96.75961739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4529279E+01 (-0.4518608E+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 = 1066.83390685
-Hartree energ DENC = -2858.11382164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05660890
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01804454
eigenvalues EBANDS = -742.80361112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28405448 eV
energy without entropy = -101.30209901 energy(sigma->0) = -101.29006932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8862811E-01 (-0.8858828E-01)
number of electron 49.9999923 magnetization
augmentation part 2.7017752 magnetization
Broyden mixing:
rms(total) = 0.22718E+01 rms(broyden)= 0.22709E+01
rms(prec ) = 0.27756E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.83390685
-Hartree energ DENC = -2858.11382164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05660890
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01768568
eigenvalues EBANDS = -742.89188037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37268259 eV
energy without entropy = -101.39036827 energy(sigma->0) = -101.37857782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8686523E+01 (-0.3097569E+01)
number of electron 49.9999932 magnetization
augmentation part 2.1326309 magnetization
Broyden mixing:
rms(total) = 0.11917E+01 rms(broyden)= 0.11913E+01
rms(prec ) = 0.13243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.83390685
-Hartree energ DENC = -2960.20431328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90683481
PAW double counting = 3157.77206831 -3096.16760259
entropy T*S EENTRO = 0.01790662
eigenvalues EBANDS = -637.48011120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68615929 eV
energy without entropy = -92.70406591 energy(sigma->0) = -92.69212816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8746820E+00 (-0.1719599E+00)
number of electron 49.9999933 magnetization
augmentation part 2.0470887 magnetization
Broyden mixing:
rms(total) = 0.47971E+00 rms(broyden)= 0.47964E+00
rms(prec ) = 0.58345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
1.1126 1.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.83390685
-Hartree energ DENC = -2986.57728337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09418232
PAW double counting = 4876.37682409 -4814.89816294
entropy T*S EENTRO = 0.01561626
eigenvalues EBANDS = -612.29171172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81147731 eV
energy without entropy = -91.82709357 energy(sigma->0) = -91.81668273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3769350E+00 (-0.5472618E-01)
number of electron 49.9999934 magnetization
augmentation part 2.0657385 magnetization
Broyden mixing:
rms(total) = 0.16223E+00 rms(broyden)= 0.16221E+00
rms(prec ) = 0.22102E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1932 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.83390685
-Hartree energ DENC = -3002.24422011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40569906
PAW double counting = 5649.77366571 -5588.30837356
entropy T*S EENTRO = 0.01422069
eigenvalues EBANDS = -597.54459215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43454231 eV
energy without entropy = -91.44876299 energy(sigma->0) = -91.43928254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8076819E-01 (-0.1315806E-01)
number of electron 49.9999934 magnetization
augmentation part 2.0679700 magnetization
Broyden mixing:
rms(total) = 0.42305E-01 rms(broyden)= 0.42284E-01
rms(prec ) = 0.85003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
2.4319 1.0966 1.0966 1.6810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.83390685
-Hartree energ DENC = -3017.93573764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40838019
PAW double counting = 5949.46037196 -5888.04823287
entropy T*S EENTRO = 0.01420277
eigenvalues EBANDS = -582.72181657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35377411 eV
energy without entropy = -91.36797689 energy(sigma->0) = -91.35850837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8160159E-02 (-0.4431146E-02)
number of electron 49.9999934 magnetization
augmentation part 2.0573535 magnetization
Broyden mixing:
rms(total) = 0.30016E-01 rms(broyden)= 0.30004E-01
rms(prec ) = 0.52827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6431
2.4764 2.4764 0.9466 1.1580 1.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.83390685
-Hartree energ DENC = -3027.75402017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79458825
PAW double counting = 5961.72641030 -5900.32938851
entropy T*S EENTRO = 0.01456857
eigenvalues EBANDS = -573.26683044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34561396 eV
energy without entropy = -91.36018253 energy(sigma->0) = -91.35047015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4435158E-02 (-0.1210282E-02)
number of electron 49.9999934 magnetization
augmentation part 2.0643434 magnetization
Broyden mixing:
rms(total) = 0.13453E-01 rms(broyden)= 0.13445E-01
rms(prec ) = 0.29243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6613
2.8045 1.9496 1.9496 0.9477 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.83390685
-Hartree energ DENC = -3028.97712535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70572795
PAW double counting = 5884.09061019 -5822.64763468
entropy T*S EENTRO = 0.01449867
eigenvalues EBANDS = -572.00518394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35004911 eV
energy without entropy = -91.36454779 energy(sigma->0) = -91.35488200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3212174E-02 (-0.2888916E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0649574 magnetization
Broyden mixing:
rms(total) = 0.11074E-01 rms(broyden)= 0.11073E-01
rms(prec ) = 0.19139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7628
3.5203 2.5183 2.0433 1.1487 1.1487 0.9802 0.9802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.83390685
-Hartree energ DENC = -3031.98285983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80317901
PAW double counting = 5899.77597858 -5838.32926729
entropy T*S EENTRO = 0.01446596
eigenvalues EBANDS = -569.10381575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35326129 eV
energy without entropy = -91.36772724 energy(sigma->0) = -91.35808327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.3486025E-02 (-0.1422722E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0625334 magnetization
Broyden mixing:
rms(total) = 0.40791E-02 rms(broyden)= 0.40760E-02
rms(prec ) = 0.86571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8537
4.3934 2.5568 2.1616 1.4020 0.9489 1.0437 1.1616 1.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.83390685
-Hartree energ DENC = -3033.56641194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81942352
PAW double counting = 5900.59443114 -5839.14904437
entropy T*S EENTRO = 0.01451973
eigenvalues EBANDS = -567.53872345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35674731 eV
energy without entropy = -91.37126704 energy(sigma->0) = -91.36158722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3252586E-02 (-0.5868758E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0620975 magnetization
Broyden mixing:
rms(total) = 0.35545E-02 rms(broyden)= 0.35524E-02
rms(prec ) = 0.56772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9050
5.4248 2.6689 2.2604 1.4963 0.9291 1.1101 1.1101 1.0727 1.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.83390685
-Hartree energ DENC = -3034.16591193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82396652
PAW double counting = 5905.59585338 -5844.15131458
entropy T*S EENTRO = 0.01454593
eigenvalues EBANDS = -566.94619727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35999990 eV
energy without entropy = -91.37454583 energy(sigma->0) = -91.36484854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1402683E-02 (-0.1328015E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0617613 magnetization
Broyden mixing:
rms(total) = 0.31428E-02 rms(broyden)= 0.31424E-02
rms(prec ) = 0.45523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0070
6.3293 2.8560 2.3527 2.0008 1.1975 1.1975 0.9498 0.9498 1.1183 1.1183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.83390685
-Hartree energ DENC = -3034.33366438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82704766
PAW double counting = 5906.10768270 -5844.66447894
entropy T*S EENTRO = 0.01453263
eigenvalues EBANDS = -566.78158029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36140258 eV
energy without entropy = -91.37593521 energy(sigma->0) = -91.36624679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1426760E-02 (-0.3280869E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0629057 magnetization
Broyden mixing:
rms(total) = 0.19049E-02 rms(broyden)= 0.19027E-02
rms(prec ) = 0.26319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0254
6.8480 3.2392 2.5550 1.9905 1.1587 1.1587 1.2300 0.9473 0.9473 1.1025
1.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.83390685
-Hartree energ DENC = -3034.20938164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81390096
PAW double counting = 5900.36442500 -5838.91876998
entropy T*S EENTRO = 0.01451050
eigenvalues EBANDS = -566.89657223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36282934 eV
energy without entropy = -91.37733984 energy(sigma->0) = -91.36766617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3371094E-03 (-0.7093492E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0628313 magnetization
Broyden mixing:
rms(total) = 0.11653E-02 rms(broyden)= 0.11647E-02
rms(prec ) = 0.15521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0309
7.0135 3.5530 2.6663 2.2452 1.7068 1.1020 1.1020 1.1098 1.1098 0.9112
0.9253 0.9253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.83390685
-Hartree energ DENC = -3034.23809246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81521362
PAW double counting = 5901.81623206 -5840.37118590
entropy T*S EENTRO = 0.01452651
eigenvalues EBANDS = -566.86891833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36316645 eV
energy without entropy = -91.37769296 energy(sigma->0) = -91.36800862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2472178E-03 (-0.3749443E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0627527 magnetization
Broyden mixing:
rms(total) = 0.92801E-03 rms(broyden)= 0.92779E-03
rms(prec ) = 0.11486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0665
7.3155 4.2517 2.6657 2.4881 1.8717 1.1667 1.1667 1.0993 1.0993 0.9313
0.8925 0.9580 0.9580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.83390685
-Hartree energ DENC = -3034.19696679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81342467
PAW double counting = 5901.17364525 -5839.72838910
entropy T*S EENTRO = 0.01452706
eigenvalues EBANDS = -566.90871281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36341367 eV
energy without entropy = -91.37794073 energy(sigma->0) = -91.36825602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5875172E-04 (-0.9765462E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0625731 magnetization
Broyden mixing:
rms(total) = 0.34606E-03 rms(broyden)= 0.34581E-03
rms(prec ) = 0.46858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0531
7.6025 4.4336 2.7666 2.4252 1.8682 1.0276 1.0276 1.1783 1.1783 1.1315
1.1315 1.0151 0.9791 0.9791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.83390685
-Hartree energ DENC = -3034.20507786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81423735
PAW double counting = 5902.11879073 -5840.67388202
entropy T*S EENTRO = 0.01452592
eigenvalues EBANDS = -566.90112459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36347242 eV
energy without entropy = -91.37799834 energy(sigma->0) = -91.36831439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2859830E-04 (-0.7460540E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0625857 magnetization
Broyden mixing:
rms(total) = 0.23735E-03 rms(broyden)= 0.23698E-03
rms(prec ) = 0.31686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0160
7.7636 4.5488 2.6199 2.6199 1.8610 1.0009 1.0009 1.2077 1.2077 1.2907
1.1966 1.1966 0.9203 0.9203 0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.83390685
-Hartree energ DENC = -3034.20423351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81427533
PAW double counting = 5902.16760253 -5840.72270924
entropy T*S EENTRO = 0.01452232
eigenvalues EBANDS = -566.90201651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36350102 eV
energy without entropy = -91.37802334 energy(sigma->0) = -91.36834179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1090965E-04 (-0.1911482E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0625726 magnetization
Broyden mixing:
rms(total) = 0.23928E-03 rms(broyden)= 0.23926E-03
rms(prec ) = 0.30791E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0242
7.9141 4.6754 2.7208 2.6648 1.8926 1.8926 1.0777 1.0777 1.2119 1.2119
1.1245 1.1245 0.9346 0.9346 0.9647 0.9647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.83390685
-Hartree energ DENC = -3034.20591358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81436647
PAW double counting = 5902.24212592 -5840.79730028
entropy T*S EENTRO = 0.01452291
eigenvalues EBANDS = -566.90037141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36351193 eV
energy without entropy = -91.37803483 energy(sigma->0) = -91.36835290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.6213450E-05 (-0.1024609E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0625726 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.83390685
-Hartree energ DENC = -3034.20552012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81434141
PAW double counting = 5902.29060380 -5840.84577888
entropy T*S EENTRO = 0.01452423
eigenvalues EBANDS = -566.90074663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36351814 eV
energy without entropy = -91.37804237 energy(sigma->0) = -91.36835955
--------------------------------------------------------------------------------------------------------
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 -79.6993 2 -79.7210 3 -79.7344 4 -79.7368 5 -93.1452
6 -93.1391 7 -93.1657 8 -93.1450 9 -39.6754 10 -39.6434
11 -39.6791 12 -39.6404 13 -39.7025 14 -39.7091 15 -40.4297
16 -39.7176 17 -39.6874 18 -40.4328
E-fermi : -5.7160 XC(G=0): -2.6014 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3192 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
13.682 -16.765 -0.039 -0.019 0.002 0.049 0.024 -0.003
-16.765 20.572 0.049 0.024 -0.003 -0.062 -0.031 0.004
-0.039 0.049 -10.248 0.012 -0.037 12.659 -0.017 0.049
-0.019 0.024 0.012 -10.254 0.064 -0.017 12.667 -0.086
0.002 -0.003 -0.037 0.064 -10.349 0.049 -0.086 12.794
0.049 -0.062 12.659 -0.017 0.049 -15.556 0.022 -0.066
0.024 -0.031 -0.017 12.667 -0.086 0.022 -15.567 0.116
-0.003 0.004 0.049 -0.086 12.794 -0.066 0.116 -15.738
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.135 0.065 -0.009 0.055 0.026 -0.004
0.576 0.140 0.126 0.062 -0.008 0.025 0.012 -0.002
0.135 0.126 2.260 -0.029 0.073 0.276 -0.018 0.050
0.065 0.062 -0.029 2.296 -0.124 -0.018 0.289 -0.087
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0.026 0.012 -0.018 0.289 -0.088 -0.005 0.042 -0.025
-0.004 -0.002 0.050 -0.087 0.416 0.014 -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 123.34016 1231.83316 -288.34152 -36.08412 -37.57296 -733.84347
Hartree 821.93689 1679.11390 533.15097 -32.36438 -23.61714 -474.04940
E(xc) -204.57942 -203.97824 -204.83984 0.05819 -0.08561 -0.66977
Local -1524.16039 -3468.10469 -834.58256 70.80028 57.73819 1182.25237
n-local 14.84885 14.05327 15.35368 -0.47390 0.26693 1.09109
augment 7.63565 6.96171 7.95697 0.00510 0.05499 0.79120
Kinetic 750.56022 729.83178 760.73025 -1.96521 3.15882 24.36373
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8849764 -2.7560662 -3.0389852 -0.0240307 -0.0567699 -0.0642552
in kB -4.6222438 -4.4157068 -4.8689931 -0.0385015 -0.0909554 -0.1029482
external PRESSURE = -4.6356479 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
-----------------------------------------------------------------------------------------------
-.347E+02 0.183E+03 0.579E+02 0.356E+02 -.199E+03 -.657E+02 -.954E+00 0.159E+02 0.784E+01 0.152E-04 0.119E-04 0.873E-04
-.128E+03 -.448E+02 0.160E+03 0.132E+03 0.467E+02 -.178E+03 -.415E+01 -.178E+01 0.177E+02 0.103E-03 0.170E-03 -.392E-03
0.833E+02 0.577E+02 -.187E+03 -.811E+02 -.636E+02 0.206E+03 -.221E+01 0.581E+01 -.191E+02 -.716E-04 -.437E-04 0.551E-03
0.884E+02 -.157E+03 0.157E+02 -.101E+03 0.167E+03 -.236E+02 0.121E+02 -.969E+01 0.794E+01 0.365E-05 0.185E-03 0.424E-04
0.113E+03 0.138E+03 -.185E+02 -.116E+03 -.141E+03 0.182E+02 0.255E+01 0.248E+01 0.250E+00 -.204E-03 0.179E-03 0.375E-03
-.166E+03 0.809E+02 0.405E+02 0.169E+03 -.821E+02 -.405E+02 -.331E+01 0.117E+01 -.951E-02 0.998E-04 0.417E-03 -.174E-03
0.105E+03 -.916E+02 -.131E+03 -.107E+03 0.933E+02 0.133E+03 0.179E+01 -.164E+01 -.234E+01 0.131E-03 -.142E-03 -.118E-05
-.765E+02 -.154E+03 0.600E+02 0.780E+02 0.157E+03 -.606E+02 -.150E+01 -.323E+01 0.630E+00 -.626E-04 -.236E-03 -.208E-04
0.926E+01 0.409E+02 -.309E+02 -.924E+01 -.434E+02 0.329E+02 -.149E-01 0.256E+01 -.194E+01 -.399E-04 -.402E-04 0.545E-04
0.451E+02 0.154E+02 0.269E+02 -.475E+02 -.154E+02 -.289E+02 0.242E+01 0.961E-01 0.202E+01 -.439E-04 0.248E-06 0.240E-04
-.290E+02 0.258E+02 0.398E+02 0.301E+02 -.272E+02 -.425E+02 -.114E+01 0.147E+01 0.263E+01 0.337E-04 0.298E-06 -.673E-04
-.453E+02 0.913E+01 -.282E+02 0.474E+02 -.912E+01 0.305E+02 -.210E+01 0.215E-02 -.234E+01 0.416E-04 0.352E-04 0.328E-04
0.507E+02 -.169E+02 -.887E+01 -.538E+02 0.175E+02 0.858E+01 0.312E+01 -.664E+00 0.293E+00 -.128E-04 -.684E-05 0.454E-04
-.640E+01 -.236E+02 -.487E+02 0.765E+01 0.248E+02 0.515E+02 -.124E+01 -.117E+01 -.270E+01 0.122E-04 0.190E-04 0.388E-04
0.217E-02 -.132E+02 0.188E+02 0.242E+01 0.170E+02 -.212E+02 -.240E+01 -.378E+01 0.237E+01 0.332E-04 -.208E-04 0.228E-04
0.314E+01 -.320E+02 0.431E+02 -.396E+01 0.338E+02 -.458E+02 0.832E+00 -.167E+01 0.268E+01 0.134E-04 0.205E-04 -.318E-04
-.390E+02 -.331E+02 -.185E+02 0.413E+02 0.346E+02 0.202E+02 -.220E+01 -.148E+01 -.175E+01 -.248E-04 0.191E-05 0.811E-05
0.220E+02 0.780E+01 -.274E+01 -.245E+02 -.117E+02 0.512E+01 0.241E+01 0.381E+01 -.235E+01 0.484E-04 0.132E-06 0.290E-04
-----------------------------------------------------------------------------------------------
-.406E+01 -.820E+01 -.119E+02 0.107E-13 -.105E-12 -.266E-14 0.404E+01 0.819E+01 0.119E+02 0.761E-04 0.550E-03 0.624E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72269 2.15015 4.93970 0.017703 0.013235 0.009783
5.70175 4.51237 4.04460 -0.021041 0.073643 -0.000770
3.22417 3.49654 6.76021 0.025638 -0.058230 -0.038961
3.75697 5.79534 5.42760 -0.056988 -0.042382 0.059155
3.33426 2.14971 5.81636 -0.037207 0.005243 0.016049
6.06423 2.96464 4.45316 -0.002434 -0.091622 0.011645
3.00427 5.12549 6.72807 0.024058 0.050046 -0.071574
5.11770 5.97307 4.52387 -0.018957 -0.112037 0.051029
3.34131 0.96801 6.71512 0.014115 0.024955 0.016128
2.18966 2.11031 4.86258 0.001410 0.008644 0.014337
6.59042 2.28555 3.24301 -0.001358 0.005212 -0.001763
7.05776 2.96815 5.56514 -0.002113 0.011352 -0.004970
1.55739 5.43301 6.59467 -0.031891 0.003858 0.007540
3.58037 5.67356 7.98345 0.010422 0.005068 0.017236
3.15932 9.14195 4.32629 0.028919 0.056832 -0.046013
4.74696 6.73061 3.31026 0.013150 0.051934 -0.083356
6.14673 6.66575 5.34224 0.069430 0.039675 0.013789
2.80491 8.58099 4.67424 -0.032856 -0.045426 0.030718
-----------------------------------------------------------------------------------
total drift: -0.017687 -0.013628 0.019482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3635181424 eV
energy without entropy= -91.3780423677 energy(sigma->0) = -91.36835955
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.216
2 1.236 2.975 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.235 2.976 0.005 4.215
5 0.672 0.954 0.305 1.931
6 0.671 0.956 0.307 1.935
7 0.673 0.956 0.306 1.935
8 0.673 0.958 0.307 1.937
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.369
User time (sec): 157.629
System time (sec): 0.740
Elapsed time (sec): 158.502
Maximum memory used (kb): 888184.
Average memory used (kb): N/A
Minor page faults: 140411
Major page faults: 0
Voluntary context switches: 2132