./iterations/neb0_image02_iter36_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 2024.09.29 22:08:43
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 0.468 0.238 0.475- 5 1.64 6 1.64
2 0.543 0.475 0.375- 6 1.64 8 1.65
3 0.334 0.377 0.659- 5 1.63 7 1.65
4 0.281 0.637 0.602- 18 0.97 7 1.66
5 0.330 0.246 0.563- 10 1.49 9 1.49 3 1.63 1 1.64
6 0.596 0.331 0.432- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.270 0.517 0.717- 13 1.47 14 1.49 3 1.65 4 1.66
8 0.529 0.640 0.378- 15 1.47 16 1.51 17 1.51 2 1.65
9 0.322 0.123 0.645- 5 1.49
10 0.215 0.253 0.469- 5 1.49
11 0.668 0.255 0.328- 6 1.48
12 0.685 0.349 0.550- 6 1.48
13 0.125 0.499 0.737- 7 1.47
14 0.341 0.546 0.844- 7 1.49
15 0.388 0.679 0.358- 8 1.47
16 0.612 0.702 0.269- 8 1.51
17 0.568 0.688 0.516- 8 1.51
18 0.336 0.716 0.613- 4 0.97
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)
0.468004430 0.238185570 0.475000560
0.543299680 0.475202660 0.374508420
0.334042640 0.377248560 0.659111250
0.281062750 0.636563880 0.602384090
0.329839700 0.246418460 0.562683210
0.596222940 0.331131200 0.432267880
0.269598140 0.517244410 0.717059370
0.528679390 0.639820540 0.378452620
0.321881600 0.123098250 0.645421690
0.214793380 0.253175180 0.468827370
0.668407190 0.255055170 0.328119280
0.684554910 0.348783930 0.550069890
0.124621190 0.499064790 0.736676570
0.340884050 0.546132660 0.844287510
0.388263640 0.679405930 0.358497320
0.611617280 0.702362410 0.268572640
0.568232850 0.687858350 0.516281540
0.336080370 0.715766000 0.612836790
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)
0.46800443 0.23818557 0.47500056
0.54329968 0.47520266 0.37450842
0.33404264 0.37724856 0.65911125
0.28106275 0.63656388 0.60238409
0.32983970 0.24641846 0.56268321
0.59622294 0.33113120 0.43226788
0.26959814 0.51724441 0.71705937
0.52867939 0.63982054 0.37845262
0.32188160 0.12309825 0.64542169
0.21479338 0.25317518 0.46882737
0.66840719 0.25505517 0.32811928
0.68455491 0.34878393 0.55006989
0.12462119 0.49906479 0.73667657
0.34088405 0.54613266 0.84428751
0.38826364 0.67940593 0.35849732
0.61161728 0.70236241 0.26857264
0.56823285 0.68785835 0.51628154
0.33608037 0.71576600 0.61283679
position of ions in cartesian coordinates (Angst):
4.68004430 2.38185570 4.75000560
5.43299680 4.75202660 3.74508420
3.34042640 3.77248560 6.59111250
2.81062750 6.36563880 6.02384090
3.29839700 2.46418460 5.62683210
5.96222940 3.31131200 4.32267880
2.69598140 5.17244410 7.17059370
5.28679390 6.39820540 3.78452620
3.21881600 1.23098250 6.45421690
2.14793380 2.53175180 4.68827370
6.68407190 2.55055170 3.28119280
6.84554910 3.48783930 5.50069890
1.24621190 4.99064790 7.36676570
3.40884050 5.46132660 8.44287510
3.88263640 6.79405930 3.58497320
6.11617280 7.02362410 2.68572640
5.68232850 6.87858350 5.16281540
3.36080370 7.15766000 6.12836790
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4069 (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) : 0.3683123E+03 (-0.1429765E+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 = 916.39404241
-Hartree energ DENC = -2710.17746966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93608451
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00467882
eigenvalues EBANDS = -270.56046361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.31233281 eV
energy without entropy = 368.31701164 energy(sigma->0) = 368.31389242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3640125E+03 (-0.3492897E+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 = 916.39404241
-Hartree energ DENC = -2710.17746966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93608451
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00426904
eigenvalues EBANDS = -634.58187621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.29986808 eV
energy without entropy = 4.29559904 energy(sigma->0) = 4.29844507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9968647E+02 (-0.9934436E+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 = 916.39404241
-Hartree energ DENC = -2710.17746966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93608451
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01855651
eigenvalues EBANDS = -734.28263168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.38659993 eV
energy without entropy = -95.40515644 energy(sigma->0) = -95.39278543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4756367E+01 (-0.4744728E+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 = 916.39404241
-Hartree energ DENC = -2710.17746966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93608451
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02661544
eigenvalues EBANDS = -739.04705798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14296730 eV
energy without entropy = -100.16958273 energy(sigma->0) = -100.15183911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9223567E-01 (-0.9219603E-01)
number of electron 49.9999918 magnetization
augmentation part 2.6757022 magnetization
Broyden mixing:
rms(total) = 0.22276E+01 rms(broyden)= 0.22266E+01
rms(prec ) = 0.27382E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.39404241
-Hartree energ DENC = -2710.17746966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93608451
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02606187
eigenvalues EBANDS = -739.13874008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23520297 eV
energy without entropy = -100.26126483 energy(sigma->0) = -100.24389026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8630533E+01 (-0.3071147E+01)
number of electron 49.9999929 magnetization
augmentation part 2.1154933 magnetization
Broyden mixing:
rms(total) = 0.11735E+01 rms(broyden)= 0.11731E+01
rms(prec ) = 0.13081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1713
1.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.39404241
-Hartree energ DENC = -2813.33369296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67805834
PAW double counting = 3111.11965023 -3049.54171402
entropy T*S EENTRO = 0.01924108
eigenvalues EBANDS = -632.57540586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60466960 eV
energy without entropy = -91.62391067 energy(sigma->0) = -91.61108329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8358091E+00 (-0.1829211E+00)
number of electron 49.9999931 magnetization
augmentation part 2.0267772 magnetization
Broyden mixing:
rms(total) = 0.48294E+00 rms(broyden)= 0.48287E+00
rms(prec ) = 0.59103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
1.1385 1.3840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.39404241
-Hartree energ DENC = -2839.91591616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78080816
PAW double counting = 4754.34337033 -4692.88839764
entropy T*S EENTRO = 0.01800151
eigenvalues EBANDS = -607.13592025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76886045 eV
energy without entropy = -90.78686196 energy(sigma->0) = -90.77486095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3892888E+00 (-0.5648132E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0498715 magnetization
Broyden mixing:
rms(total) = 0.16916E+00 rms(broyden)= 0.16914E+00
rms(prec ) = 0.23202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2033 1.1015 1.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.39404241
-Hartree energ DENC = -2855.13076069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01735817
PAW double counting = 5466.35449689 -5404.90416904
entropy T*S EENTRO = 0.01663752
eigenvalues EBANDS = -592.76232807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37957162 eV
energy without entropy = -90.39620914 energy(sigma->0) = -90.38511746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9149099E-01 (-0.1412022E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0529786 magnetization
Broyden mixing:
rms(total) = 0.43376E-01 rms(broyden)= 0.43353E-01
rms(prec ) = 0.87834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
2.3560 1.1051 1.1051 1.4430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.39404241
-Hartree energ DENC = -2871.54395550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05928127
PAW double counting = 5776.65265967 -5715.25983112
entropy T*S EENTRO = 0.01643751
eigenvalues EBANDS = -577.24186608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28808064 eV
energy without entropy = -90.30451815 energy(sigma->0) = -90.29355981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6850165E-02 (-0.4268893E-02)
number of electron 49.9999930 magnetization
augmentation part 2.0428156 magnetization
Broyden mixing:
rms(total) = 0.30976E-01 rms(broyden)= 0.30963E-01
rms(prec ) = 0.55063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
2.2958 2.2958 0.9095 1.1153 1.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.39404241
-Hartree energ DENC = -2880.18541298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41410483
PAW double counting = 5808.95850507 -5747.57793950
entropy T*S EENTRO = 0.01616812
eigenvalues EBANDS = -568.93584962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28123047 eV
energy without entropy = -90.29739859 energy(sigma->0) = -90.28661985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3844204E-02 (-0.6844653E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0446791 magnetization
Broyden mixing:
rms(total) = 0.14512E-01 rms(broyden)= 0.14510E-01
rms(prec ) = 0.33382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5452
2.6682 2.0136 1.0817 1.0817 1.2129 1.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.39404241
-Hartree energ DENC = -2881.84919927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38863222
PAW double counting = 5757.32578160 -5695.91269014
entropy T*S EENTRO = 0.01597566
eigenvalues EBANDS = -567.28276835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28507468 eV
energy without entropy = -90.30105034 energy(sigma->0) = -90.29039990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3249306E-02 (-0.5924141E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0482854 magnetization
Broyden mixing:
rms(total) = 0.11955E-01 rms(broyden)= 0.11946E-01
rms(prec ) = 0.22763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5437
2.7724 2.5547 0.9566 1.1467 1.1467 1.1145 1.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.39404241
-Hartree energ DENC = -2884.27528477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45674548
PAW double counting = 5755.33236734 -5693.90667853
entropy T*S EENTRO = 0.01598301
eigenvalues EBANDS = -564.94065011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28832398 eV
energy without entropy = -90.30430699 energy(sigma->0) = -90.29365165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2933889E-02 (-0.9954720E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0478177 magnetization
Broyden mixing:
rms(total) = 0.75385E-02 rms(broyden)= 0.75380E-02
rms(prec ) = 0.14764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6986
3.6302 2.4285 2.1734 0.9371 1.0923 1.0923 1.1175 1.1175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.39404241
-Hartree energ DENC = -2885.19943988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44153917
PAW double counting = 5736.55564088 -5675.12529393
entropy T*S EENTRO = 0.01590900
eigenvalues EBANDS = -564.00880671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29125787 eV
energy without entropy = -90.30716687 energy(sigma->0) = -90.29656087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3188032E-02 (-0.1549190E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0461763 magnetization
Broyden mixing:
rms(total) = 0.55387E-02 rms(broyden)= 0.55352E-02
rms(prec ) = 0.90334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7115
4.3075 2.5361 2.3359 1.0279 1.0279 1.1338 1.1338 1.0145 0.8859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.39404241
-Hartree energ DENC = -2886.72398716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47997244
PAW double counting = 5749.97943954 -5688.55027045
entropy T*S EENTRO = 0.01581699
eigenvalues EBANDS = -562.52461088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29444590 eV
energy without entropy = -90.31026290 energy(sigma->0) = -90.29971823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2390057E-02 (-0.4047092E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0457816 magnetization
Broyden mixing:
rms(total) = 0.30811E-02 rms(broyden)= 0.30799E-02
rms(prec ) = 0.51160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7875
5.3168 2.6891 2.2778 1.4550 1.0809 1.0809 1.0973 1.0973 0.8901 0.8901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.39404241
-Hartree energ DENC = -2887.06421856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48343366
PAW double counting = 5751.05900288 -5689.63160975
entropy T*S EENTRO = 0.01581532
eigenvalues EBANDS = -562.18845311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29683596 eV
energy without entropy = -90.31265128 energy(sigma->0) = -90.30210773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1282745E-02 (-0.3352248E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0467288 magnetization
Broyden mixing:
rms(total) = 0.29932E-02 rms(broyden)= 0.29913E-02
rms(prec ) = 0.42793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8680
5.9161 3.0187 2.5288 1.8230 1.0117 1.0117 1.1392 1.1392 1.0306 1.0306
0.8980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.39404241
-Hartree energ DENC = -2887.08215568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47522170
PAW double counting = 5747.85127135 -5686.42162744
entropy T*S EENTRO = 0.01581076
eigenvalues EBANDS = -562.16583299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29811870 eV
energy without entropy = -90.31392946 energy(sigma->0) = -90.30338896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 735
total energy-change (2. order) :-0.9141152E-03 (-0.1397789E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0469873 magnetization
Broyden mixing:
rms(total) = 0.15586E-02 rms(broyden)= 0.15581E-02
rms(prec ) = 0.21249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8344
6.2602 2.9947 2.5216 1.9359 1.0361 1.0361 1.1414 1.1414 1.1978 0.9576
0.8948 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.39404241
-Hartree energ DENC = -2887.14150251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47349225
PAW double counting = 5748.79227145 -5687.36231481
entropy T*S EENTRO = 0.01578625
eigenvalues EBANDS = -562.10595905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29903282 eV
energy without entropy = -90.31481907 energy(sigma->0) = -90.30429490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2142644E-03 (-0.6987825E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0467095 magnetization
Broyden mixing:
rms(total) = 0.10302E-02 rms(broyden)= 0.10290E-02
rms(prec ) = 0.14294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9430
7.0391 3.7127 2.5904 2.2388 1.4825 0.9987 0.9987 1.1050 1.1050 0.9322
0.9322 1.0621 1.0621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.39404241
-Hartree energ DENC = -2887.12564672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47289599
PAW double counting = 5749.53523838 -5688.10539883
entropy T*S EENTRO = 0.01578867
eigenvalues EBANDS = -562.12131817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29924708 eV
energy without entropy = -90.31503576 energy(sigma->0) = -90.30450998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) :-0.1913179E-03 (-0.1739813E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0466278 magnetization
Broyden mixing:
rms(total) = 0.61772E-03 rms(broyden)= 0.61763E-03
rms(prec ) = 0.82558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9516
7.4466 3.9064 2.6103 2.3096 1.6544 1.0268 1.0268 1.1572 1.1572 1.0911
1.0911 0.9575 0.9440 0.9440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.39404241
-Hartree energ DENC = -2887.11178059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47210055
PAW double counting = 5749.94244169 -5688.51259700
entropy T*S EENTRO = 0.01579513
eigenvalues EBANDS = -562.13459179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29943840 eV
energy without entropy = -90.31523353 energy(sigma->0) = -90.30470345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.6554741E-04 (-0.1120263E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0465939 magnetization
Broyden mixing:
rms(total) = 0.21023E-03 rms(broyden)= 0.20989E-03
rms(prec ) = 0.30566E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0145
7.6420 4.5009 2.5413 2.5413 1.8513 1.8513 1.0246 1.0246 1.1519 1.1519
1.0700 1.0700 0.9308 0.9329 0.9329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.39404241
-Hartree energ DENC = -2887.09980282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47191780
PAW double counting = 5749.90224229 -5688.47244137
entropy T*S EENTRO = 0.01579538
eigenvalues EBANDS = -562.14640882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29950395 eV
energy without entropy = -90.31529933 energy(sigma->0) = -90.30476908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 433
total energy-change (2. order) :-0.4145130E-04 (-0.7541410E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0466355 magnetization
Broyden mixing:
rms(total) = 0.24117E-03 rms(broyden)= 0.24098E-03
rms(prec ) = 0.31084E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9699
7.7141 4.6560 2.6715 2.6715 1.9450 1.5993 1.0313 1.0313 1.1674 1.1674
1.1016 1.1016 0.9320 0.9320 0.8983 0.8983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.39404241
-Hartree energ DENC = -2887.08740043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47140389
PAW double counting = 5749.41521875 -5687.98544176
entropy T*S EENTRO = 0.01579029
eigenvalues EBANDS = -562.15830975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29954540 eV
energy without entropy = -90.31533570 energy(sigma->0) = -90.30480883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5140477E-05 (-0.1256648E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0466355 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.39404241
-Hartree energ DENC = -2887.09179674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47167046
PAW double counting = 5749.53453190 -5688.10482325
entropy T*S EENTRO = 0.01579087
eigenvalues EBANDS = -562.15411739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29955054 eV
energy without entropy = -90.31534141 energy(sigma->0) = -90.30481417
--------------------------------------------------------------------------------------------------------
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 -79.5704 2 -79.6482 3 -79.7142 4 -79.6754 5 -93.0307
6 -93.0115 7 -93.0627 8 -92.7672 9 -39.6146 10 -39.5735
11 -39.5777 12 -39.5783 13 -39.6047 14 -39.7845 15 -39.6423
16 -39.6437 17 -39.6763 18 -44.0245
E-fermi : -5.7069 XC(G=0): -2.6428 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2341 2.00000
2 -23.9750 2.00000
3 -23.6552 2.00000
4 -23.3026 2.00000
5 -14.0682 2.00000
6 -13.4710 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.735 20.533 0.061 0.028 -0.007 -0.077 -0.035 0.009
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-0.022 0.028 0.011 -10.227 0.061 -0.015 12.629 -0.081
0.005 -0.007 -0.037 0.061 -10.319 0.050 -0.081 12.752
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -35.30519 1074.00638 -122.30926 -60.98817 -38.22367 -591.96927
Hartree 729.51853 1465.37578 692.20474 -62.59654 -26.05132 -436.40904
E(xc) -204.42653 -203.40370 -204.49974 0.11039 -0.00705 -0.28552
Local -1280.83614 -3082.60155 -1165.78429 132.44975 65.24679 1019.62183
n-local 17.32153 16.09443 15.86399 -0.30940 -0.48022 0.03903
augment 7.62595 5.98799 8.25750 -0.59943 0.02102 0.22491
Kinetic 756.95151 713.48317 765.77483 -7.49472 0.39171 8.38735
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6172783 -3.5244410 -2.9591857 0.5718759 0.8972553 -0.3907050
in kB -2.5911666 -5.6467795 -4.7411402 0.9162467 1.4375622 -0.6259786
external PRESSURE = -4.3263621 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.191E+03 0.639E+02 0.374E+02 -.211E+03 -.729E+02 -.217E+01 0.195E+02 0.899E+01 0.156E-03 -.119E-02 -.893E-06
-.554E+02 -.445E+02 0.136E+03 0.474E+02 0.406E+02 -.148E+03 0.807E+01 0.402E+01 0.122E+02 0.342E-03 0.190E-03 0.202E-03
0.187E+02 0.496E+02 -.138E+03 -.536E+01 -.501E+02 0.146E+03 -.134E+02 0.907E+00 -.823E+01 0.308E-03 -.131E-03 0.667E-03
0.101E+03 -.141E+03 0.351E+02 -.123E+03 0.131E+03 -.620E+02 0.218E+02 0.975E+01 0.272E+02 -.108E-03 0.786E-03 0.103E-04
0.119E+03 0.137E+03 -.557E+01 -.121E+03 -.139E+03 0.503E+01 0.246E+01 0.161E+01 0.292E+00 0.196E-03 -.138E-03 0.206E-03
-.167E+03 0.592E+02 0.250E+02 0.170E+03 -.611E+02 -.242E+02 -.372E+01 0.179E+01 -.835E+00 0.303E-03 -.127E-02 0.515E-03
0.792E+02 -.379E+02 -.151E+03 -.817E+02 0.388E+02 0.155E+03 0.254E+01 -.966E+00 -.345E+01 0.570E-04 0.106E-03 -.117E-03
-.327E+02 -.144E+03 0.495E+02 0.311E+02 0.147E+03 -.492E+02 0.193E+01 -.372E+01 -.188E+00 -.974E-04 0.137E-02 0.104E-03
0.118E+02 0.426E+02 -.259E+02 -.120E+02 -.453E+02 0.277E+02 0.169E+00 0.263E+01 -.175E+01 -.252E-04 -.120E-03 0.465E-04
0.449E+02 0.138E+02 0.281E+02 -.474E+02 -.136E+02 -.301E+02 0.244E+01 -.131E+00 0.202E+01 -.721E-04 -.638E-04 0.115E-04
-.340E+02 0.266E+02 0.335E+02 0.357E+02 -.283E+02 -.360E+02 -.158E+01 0.170E+01 0.226E+01 0.846E-04 -.170E-03 -.456E-04
-.433E+02 0.273E+01 -.306E+02 0.453E+02 -.221E+01 0.333E+02 -.191E+01 -.332E+00 -.253E+01 0.116E-03 -.664E-04 0.119E-03
0.491E+02 0.705E+00 -.204E+02 -.525E+02 -.119E+01 0.209E+02 0.321E+01 0.361E+00 -.411E+00 -.673E-04 -.844E-05 0.411E-04
-.113E+02 -.128E+02 -.471E+02 0.129E+02 0.136E+02 0.498E+02 -.151E+01 -.561E+00 -.274E+01 0.224E-04 0.260E-04 0.673E-04
0.285E+02 -.257E+02 0.237E+02 -.318E+02 0.266E+02 -.243E+02 0.312E+01 -.855E+00 0.392E+00 -.379E-04 0.173E-03 0.271E-04
-.231E+02 -.253E+02 0.306E+02 0.247E+02 0.264E+02 -.325E+02 -.162E+01 -.125E+01 0.221E+01 0.351E-04 0.173E-03 -.638E-04
-.240E+02 -.285E+02 -.249E+02 0.249E+02 0.295E+02 0.272E+02 -.769E+00 -.906E+00 -.270E+01 -.322E-04 0.155E-03 0.829E-04
-.406E+02 -.902E+02 -.138E+02 0.453E+02 0.969E+02 0.146E+02 -.462E+01 -.689E+01 -.675E+00 -.147E-03 -.141E-03 -.119E-04
-----------------------------------------------------------------------------------------------
-.145E+02 -.266E+02 -.320E+02 -.107E-12 -.284E-13 -.130E-12 0.145E+02 0.266E+02 0.320E+02 0.103E-02 -.325E-03 0.186E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68004 2.38186 4.75001 -0.002382 -0.074677 -0.003355
5.43300 4.75203 3.74508 0.137557 0.096256 -0.097398
3.34043 3.77249 6.59111 -0.057315 0.389182 0.341651
2.81063 6.36564 6.02384 0.006539 -0.025241 0.265439
3.29840 2.46418 5.62683 -0.063230 -0.371674 -0.244237
5.96223 3.31131 4.32268 -0.060279 -0.021677 -0.037460
2.69598 5.17244 7.17059 0.013991 0.029980 -0.327190
5.28679 6.39821 3.78453 0.297134 -0.063912 0.119527
3.21882 1.23098 6.45422 0.013964 0.003104 0.064273
2.14793 2.53175 4.68827 -0.077816 0.049409 -0.019697
6.68407 2.55055 3.28119 0.031755 0.052686 -0.217907
6.84555 3.48784 5.50070 0.042353 0.186563 0.135200
1.24621 4.99065 7.36677 -0.208904 -0.119348 0.103708
3.40884 5.46133 8.44288 0.058241 0.165582 -0.033682
3.88264 6.79406 3.58497 -0.249340 0.010651 -0.170012
6.11617 7.02362 2.68573 -0.047987 -0.174642 0.339024
5.68233 6.87858 5.16282 0.116499 0.031836 -0.307020
3.36080 7.15766 6.12837 0.049219 -0.164077 0.089136
-----------------------------------------------------------------------------------
total drift: -0.004857 -0.016693 -0.002666
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2995505415 eV
energy without entropy= -90.3153414131 energy(sigma->0) = -90.30481417
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.975 0.005 4.218
2 1.231 2.976 0.004 4.212
3 1.234 2.984 0.005 4.223
4 1.242 2.949 0.010 4.201
5 0.672 0.968 0.317 1.958
6 0.671 0.963 0.311 1.945
7 0.673 0.959 0.298 1.930
8 0.685 0.968 0.200 1.854
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.154 0.001 0.000 0.155
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.153
16 0.148 0.001 0.000 0.149
17 0.149 0.001 0.000 0.150
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 158.910
User time (sec): 158.027
System time (sec): 0.884
Elapsed time (sec): 159.071
Maximum memory used (kb): 892648.
Average memory used (kb): N/A
Minor page faults: 170702
Major page faults: 0
Voluntary context switches: 3478