iterations/neb0_image07_iter15_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 21:09:39
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 0.470 0.224 0.486- 6 1.64 5 1.64
2 0.558 0.460 0.389- 6 1.67 8 1.68
3 0.331 0.359 0.673- 5 1.63 7 1.67
4 0.356 0.608 0.550- 7 1.73 8 1.80
5 0.333 0.227 0.577- 9 1.48 10 1.50 3 1.63 1 1.64
6 0.603 0.307 0.441- 11 1.49 12 1.49 1 1.64 2 1.67
7 0.288 0.520 0.684- 14 1.54 13 1.55 3 1.67 4 1.73
8 0.499 0.608 0.441- 17 1.49 16 1.62 2 1.68 4 1.80
9 0.334 0.110 0.669- 5 1.48
10 0.216 0.226 0.484- 5 1.50
11 0.665 0.234 0.327- 6 1.49
12 0.698 0.322 0.556- 6 1.49
13 0.134 0.518 0.694- 7 1.55
14 0.344 0.559 0.822- 7 1.54
15 0.336 0.819 0.420- 18 0.69
16 0.525 0.686 0.301- 8 1.62
17 0.597 0.676 0.531- 8 1.49
18 0.325 0.809 0.488- 15 0.69
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)
0.469865880 0.224276150 0.486430370
0.558456000 0.460019540 0.388877390
0.330601110 0.358871750 0.672524250
0.355802020 0.607712120 0.550448610
0.332630360 0.226650240 0.577092730
0.603494220 0.307465650 0.440621040
0.288414740 0.520238200 0.683608550
0.498570950 0.608311910 0.440788040
0.334141680 0.110267920 0.669137730
0.215706780 0.226240700 0.483786430
0.664845950 0.234253080 0.326500140
0.697823910 0.321800000 0.555528820
0.133684010 0.517922950 0.693783480
0.343690720 0.558703030 0.821881160
0.336198670 0.818950850 0.420305730
0.524721050 0.685647280 0.300763110
0.596517500 0.676146240 0.530841200
0.324920600 0.809040350 0.488139220
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)
0.46986588 0.22427615 0.48643037
0.55845600 0.46001954 0.38887739
0.33060111 0.35887175 0.67252425
0.35580202 0.60771212 0.55044861
0.33263036 0.22665024 0.57709273
0.60349422 0.30746565 0.44062104
0.28841474 0.52023820 0.68360855
0.49857095 0.60831191 0.44078804
0.33414168 0.11026792 0.66913773
0.21570678 0.22624070 0.48378643
0.66484595 0.23425308 0.32650014
0.69782391 0.32180000 0.55552882
0.13368401 0.51792295 0.69378348
0.34369072 0.55870303 0.82188116
0.33619867 0.81895085 0.42030573
0.52472105 0.68564728 0.30076311
0.59651750 0.67614624 0.53084120
0.32492060 0.80904035 0.48813922
position of ions in cartesian coordinates (Angst):
4.69865880 2.24276150 4.86430370
5.58456000 4.60019540 3.88877390
3.30601110 3.58871750 6.72524250
3.55802020 6.07712120 5.50448610
3.32630360 2.26650240 5.77092730
6.03494220 3.07465650 4.40621040
2.88414740 5.20238200 6.83608550
4.98570950 6.08311910 4.40788040
3.34141680 1.10267920 6.69137730
2.15706780 2.26240700 4.83786430
6.64845950 2.34253080 3.26500140
6.97823910 3.21800000 5.55528820
1.33684010 5.17922950 6.93783480
3.43690720 5.58703030 8.21881160
3.36198670 8.18950850 4.20305730
5.24721050 6.85647280 3.00763110
5.96517500 6.76146240 5.30841200
3.24920600 8.09040350 4.88139220
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 4059 (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) : 0.3657068E+03 (-0.1422283E+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 = 999.17578526
-Hartree energ DENC = -2804.35291312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.47319215
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00058685
eigenvalues EBANDS = -261.31470292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.70676620 eV
energy without entropy = 365.70617936 energy(sigma->0) = 365.70657059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3633192E+03 (-0.3512157E+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 = 999.17578526
-Hartree energ DENC = -2804.35291312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.47319215
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00164680
eigenvalues EBANDS = -624.63495657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.38757250 eV
energy without entropy = 2.38592571 energy(sigma->0) = 2.38702357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.9792516E+02 (-0.9755799E+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 = 999.17578526
-Hartree energ DENC = -2804.35291312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.47319215
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01290208
eigenvalues EBANDS = -722.57137275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.53758839 eV
energy without entropy = -95.55049047 energy(sigma->0) = -95.54188909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4057252E+01 (-0.4042792E+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 = 999.17578526
-Hartree energ DENC = -2804.35291312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.47319215
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01210428
eigenvalues EBANDS = -726.62782694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.59484037 eV
energy without entropy = -99.60694466 energy(sigma->0) = -99.59887514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8119708E-01 (-0.8115802E-01)
number of electron 50.0000098 magnetization
augmentation part 2.6776755 magnetization
Broyden mixing:
rms(total) = 0.21743E+01 rms(broyden)= 0.21734E+01
rms(prec ) = 0.26933E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.17578526
-Hartree energ DENC = -2804.35291312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.47319215
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01206887
eigenvalues EBANDS = -726.70898860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.67603745 eV
energy without entropy = -99.68810633 energy(sigma->0) = -99.68006041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8532601E+01 (-0.3101206E+01)
number of electron 50.0000078 magnetization
augmentation part 2.0840017 magnetization
Broyden mixing:
rms(total) = 0.11344E+01 rms(broyden)= 0.11340E+01
rms(prec ) = 0.12690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
1.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.17578526
-Hartree energ DENC = -2903.90244638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.15476053
PAW double counting = 2990.01029050 -2928.27504702
entropy T*S EENTRO = 0.01174603
eigenvalues EBANDS = -623.95367662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14343650 eV
energy without entropy = -91.15518254 energy(sigma->0) = -91.14735185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8162989E+00 (-0.1684150E+00)
number of electron 50.0000077 magnetization
augmentation part 2.0062752 magnetization
Broyden mixing:
rms(total) = 0.48051E+00 rms(broyden)= 0.48045E+00
rms(prec ) = 0.58793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2470
1.0969 1.3972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.17578526
-Hartree energ DENC = -2925.62325038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.00757111
PAW double counting = 4402.88048268 -4341.17093817
entropy T*S EENTRO = 0.01249871
eigenvalues EBANDS = -603.24443804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32713763 eV
energy without entropy = -90.33963634 energy(sigma->0) = -90.33130387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3730818E+00 (-0.7050881E-01)
number of electron 50.0000079 magnetization
augmentation part 2.0309501 magnetization
Broyden mixing:
rms(total) = 0.16816E+00 rms(broyden)= 0.16814E+00
rms(prec ) = 0.22911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4311
2.1072 1.0931 1.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.17578526
-Hartree energ DENC = -2940.62039447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26486694
PAW double counting = 5047.34760478 -4985.61682288
entropy T*S EENTRO = 0.01274094
eigenvalues EBANDS = -589.15298763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95405588 eV
energy without entropy = -89.96679681 energy(sigma->0) = -89.95830286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8355692E-01 (-0.1402069E-01)
number of electron 50.0000079 magnetization
augmentation part 2.0243772 magnetization
Broyden mixing:
rms(total) = 0.50957E-01 rms(broyden)= 0.50931E-01
rms(prec ) = 0.91409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4468
2.3150 1.0276 1.0276 1.4168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.17578526
-Hartree energ DENC = -2956.44359188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24921276
PAW double counting = 5272.55153300 -5210.88247699
entropy T*S EENTRO = 0.01259068
eigenvalues EBANDS = -574.16870298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87049896 eV
energy without entropy = -89.88308963 energy(sigma->0) = -89.87469585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1011699E-01 (-0.2346842E-02)
number of electron 50.0000079 magnetization
augmentation part 2.0201724 magnetization
Broyden mixing:
rms(total) = 0.28511E-01 rms(broyden)= 0.28504E-01
rms(prec ) = 0.58036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5701
2.3366 2.3366 0.9689 1.1041 1.1041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.17578526
-Hartree energ DENC = -2963.11402957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52981126
PAW double counting = 5286.29894469 -5224.63366786
entropy T*S EENTRO = 0.01292641
eigenvalues EBANDS = -567.76530335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86038196 eV
energy without entropy = -89.87330837 energy(sigma->0) = -89.86469077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.2479617E-02 (-0.1391631E-02)
number of electron 50.0000079 magnetization
augmentation part 2.0257595 magnetization
Broyden mixing:
rms(total) = 0.17933E-01 rms(broyden)= 0.17922E-01
rms(prec ) = 0.35879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.5225 2.1452 1.0320 1.0320 1.0453 1.0453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.17578526
-Hartree energ DENC = -2966.95271549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.57938646
PAW double counting = 5228.04343267 -5166.35098103
entropy T*S EENTRO = 0.01353807
eigenvalues EBANDS = -564.00645872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86286158 eV
energy without entropy = -89.87639965 energy(sigma->0) = -89.86737427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1515687E-02 (-0.3989405E-03)
number of electron 50.0000079 magnetization
augmentation part 2.0210542 magnetization
Broyden mixing:
rms(total) = 0.10439E-01 rms(broyden)= 0.10434E-01
rms(prec ) = 0.25146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5494
2.6208 2.6208 1.2749 1.2749 0.9545 1.0498 1.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.17578526
-Hartree energ DENC = -2969.05082364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66176378
PAW double counting = 5244.45006632 -5182.76191741
entropy T*S EENTRO = 0.01322796
eigenvalues EBANDS = -561.98763074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86437727 eV
energy without entropy = -89.87760523 energy(sigma->0) = -89.86878659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.4568671E-02 (-0.3937345E-03)
number of electron 50.0000079 magnetization
augmentation part 2.0244342 magnetization
Broyden mixing:
rms(total) = 0.10811E-01 rms(broyden)= 0.10806E-01
rms(prec ) = 0.17301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6415
3.4972 2.4511 2.1200 0.9290 1.0832 1.0832 0.9841 0.9841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.17578526
-Hartree energ DENC = -2970.74557612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.65116025
PAW double counting = 5220.27466223 -5158.56615814
entropy T*S EENTRO = 0.01310920
eigenvalues EBANDS = -560.30707982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86894594 eV
energy without entropy = -89.88205514 energy(sigma->0) = -89.87331567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2196104E-02 (-0.1370601E-03)
number of electron 50.0000079 magnetization
augmentation part 2.0216248 magnetization
Broyden mixing:
rms(total) = 0.49694E-02 rms(broyden)= 0.49664E-02
rms(prec ) = 0.90391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7055
4.2695 2.6594 2.0402 1.1271 1.1271 1.1056 0.9282 1.0462 1.0462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.17578526
-Hartree energ DENC = -2972.27554666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.69966075
PAW double counting = 5232.97862460 -5171.27536015
entropy T*S EENTRO = 0.01329427
eigenvalues EBANDS = -558.82275130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87114204 eV
energy without entropy = -89.88443631 energy(sigma->0) = -89.87557347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.2949308E-02 (-0.1479347E-03)
number of electron 50.0000079 magnetization
augmentation part 2.0220393 magnetization
Broyden mixing:
rms(total) = 0.60856E-02 rms(broyden)= 0.60818E-02
rms(prec ) = 0.83313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7561
5.1289 2.7034 2.1753 1.4743 1.0379 1.0379 0.8975 1.0165 1.0444 1.0444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.17578526
-Hartree energ DENC = -2972.56226244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.68571259
PAW double counting = 5229.56023028 -5167.85590473
entropy T*S EENTRO = 0.01352396
eigenvalues EBANDS = -558.52632745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87409135 eV
energy without entropy = -89.88761531 energy(sigma->0) = -89.87859934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 917
total energy-change (2. order) :-0.1158249E-02 (-0.3268245E-04)
number of electron 50.0000079 magnetization
augmentation part 2.0223922 magnetization
Broyden mixing:
rms(total) = 0.29195E-02 rms(broyden)= 0.29185E-02
rms(prec ) = 0.42097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7484
5.7472 2.5818 2.3909 1.6771 1.0143 1.0143 1.0482 1.0482 0.9066 0.9021
0.9021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.17578526
-Hartree energ DENC = -2972.64794601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.68479209
PAW double counting = 5230.01694261 -5168.31195935
entropy T*S EENTRO = 0.01339601
eigenvalues EBANDS = -558.44141140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87524960 eV
energy without entropy = -89.88864561 energy(sigma->0) = -89.87971494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.6096971E-03 (-0.1761299E-04)
number of electron 50.0000079 magnetization
augmentation part 2.0223000 magnetization
Broyden mixing:
rms(total) = 0.11518E-02 rms(broyden)= 0.11494E-02
rms(prec ) = 0.22252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8113
6.4795 2.7859 2.3284 2.0265 1.0109 1.0109 0.8963 1.0229 1.0847 1.0847
1.0024 1.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.17578526
-Hartree energ DENC = -2972.69571434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.68528553
PAW double counting = 5231.43807852 -5169.73358141
entropy T*S EENTRO = 0.01336324
eigenvalues EBANDS = -558.39422729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87585930 eV
energy without entropy = -89.88922254 energy(sigma->0) = -89.88031371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.7229327E-03 (-0.6774886E-05)
number of electron 50.0000079 magnetization
augmentation part 2.0223921 magnetization
Broyden mixing:
rms(total) = 0.95452E-03 rms(broyden)= 0.95408E-03
rms(prec ) = 0.14853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9062
7.1475 3.4112 2.6675 2.1020 1.6075 1.0174 1.0174 1.0567 1.0567 0.9365
0.8703 0.9450 0.9450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.17578526
-Hartree energ DENC = -2972.64704628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.68032729
PAW double counting = 5230.65524334 -5168.95050291
entropy T*S EENTRO = 0.01336125
eigenvalues EBANDS = -558.43890138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87658223 eV
energy without entropy = -89.88994348 energy(sigma->0) = -89.88103598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.3059763E-03 (-0.2559513E-05)
number of electron 50.0000079 magnetization
augmentation part 2.0223487 magnetization
Broyden mixing:
rms(total) = 0.53388E-03 rms(broyden)= 0.53373E-03
rms(prec ) = 0.74335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9315
7.4027 3.8342 2.4084 2.4084 1.7252 1.0138 1.0138 0.9956 0.9956 1.1039
1.1039 1.1815 0.9087 0.9460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.17578526
-Hartree energ DENC = -2972.65125264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.68045265
PAW double counting = 5231.33976338 -5169.63535003
entropy T*S EENTRO = 0.01338262
eigenvalues EBANDS = -558.43482065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87688821 eV
energy without entropy = -89.89027083 energy(sigma->0) = -89.88134908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.9655305E-04 (-0.1344434E-05)
number of electron 50.0000079 magnetization
augmentation part 2.0223468 magnetization
Broyden mixing:
rms(total) = 0.27275E-03 rms(broyden)= 0.27231E-03
rms(prec ) = 0.39387E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9898
7.6768 4.4540 2.6082 2.4817 1.9985 1.5734 1.0072 1.0072 1.0424 1.0424
1.0521 1.0521 0.8983 0.9764 0.9764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.17578526
-Hartree energ DENC = -2972.63490521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67964091
PAW double counting = 5231.07783623 -5169.37338446
entropy T*S EENTRO = 0.01338466
eigenvalues EBANDS = -558.45049335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87698476 eV
energy without entropy = -89.89036942 energy(sigma->0) = -89.88144631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.3797667E-04 (-0.5363346E-06)
number of electron 50.0000079 magnetization
augmentation part 2.0223178 magnetization
Broyden mixing:
rms(total) = 0.20984E-03 rms(broyden)= 0.20977E-03
rms(prec ) = 0.27584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9508
7.7848 4.6145 2.6351 2.4956 1.9291 1.5703 1.0083 1.0083 1.1846 1.1846
1.0085 1.0085 1.0086 1.0086 0.8816 0.8816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.17578526
-Hartree energ DENC = -2972.63411724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67986357
PAW double counting = 5231.00927275 -5169.30479666
entropy T*S EENTRO = 0.01337831
eigenvalues EBANDS = -558.45155993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87702274 eV
energy without entropy = -89.89040105 energy(sigma->0) = -89.88148217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.7105911E-05 (-0.1551826E-06)
number of electron 50.0000079 magnetization
augmentation part 2.0223178 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.17578526
-Hartree energ DENC = -2972.63181711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67973992
PAW double counting = 5230.92342005 -5169.21891276
entropy T*S EENTRO = 0.01338003
eigenvalues EBANDS = -558.45377644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87702984 eV
energy without entropy = -89.89040987 energy(sigma->0) = -89.88148985
--------------------------------------------------------------------------------------------------------
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 -79.6334 2 -79.7009 3 -79.6129 4 -79.5211 5 -93.0453
6 -93.1881 7 -93.5235 8 -93.7495 9 -39.5911 10 -39.6153
11 -39.7626 12 -39.6914 13 -39.7051 14 -39.6426 15 -40.7658
16 -39.6171 17 -39.5064 18 -40.8527
E-fermi : -5.5851 XC(G=0): -2.6220 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1025 2.00000
2 -23.6313 2.00000
3 -23.3891 2.00000
4 -22.8577 2.00000
5 -14.0686 2.00000
6 -12.9604 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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-16.751 20.553 0.052 0.027 -0.000 -0.065 -0.034 0.001
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total augmentation occupancy for first ion, spin component: 1
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0.144 0.132 2.265 -0.025 0.073 0.277 -0.017 0.051
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-0.001 -0.000 0.051 -0.086 0.414 0.014 -0.024 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 13.83404 1178.47868 -193.13900 -94.58838 -44.10715 -714.05818
Hartree 737.16602 1642.70670 592.76034 -61.14418 -41.01366 -467.26972
E(xc) -203.15892 -202.52799 -203.17351 -0.16410 -0.16247 -0.67872
Local -1330.81823 -3382.28534 -981.19519 151.76645 84.53516 1159.73035
n-local 12.88602 12.20616 14.27998 0.83079 1.87659 -0.36865
augment 7.56874 7.04885 7.44212 0.14501 -0.19033 0.93044
Kinetic 745.75483 732.09632 745.32211 2.53619 0.23319 27.05115
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.2344383 -4.7435684 -10.1700907 -0.6182303 1.1713188 5.3366780
in kB -14.7952077 -7.6000378 -16.2942888 -0.9905145 1.8766604 8.5503045
external PRESSURE = -12.8965114 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
-----------------------------------------------------------------------------------------------
-.313E+02 0.185E+03 0.633E+02 0.314E+02 -.201E+03 -.720E+02 -.115E+00 0.165E+02 0.869E+01 -.811E-04 0.516E-04 0.149E-03
-.104E+03 -.438E+02 0.163E+03 0.108E+03 0.458E+02 -.183E+03 -.406E+01 -.174E+01 0.211E+02 0.377E-03 0.118E-03 -.370E-03
0.560E+02 0.512E+02 -.178E+03 -.487E+02 -.545E+02 0.196E+03 -.745E+01 0.420E+01 -.178E+02 -.400E-04 -.224E-03 0.316E-03
0.827E+02 -.144E+03 0.395E+01 -.913E+02 0.160E+03 -.901E+01 0.937E+01 -.171E+02 0.479E+01 0.276E-04 0.257E-03 0.305E-03
0.117E+03 0.141E+03 -.125E+02 -.119E+03 -.142E+03 0.132E+02 0.240E+01 0.139E+01 -.897E+00 -.578E-03 -.468E-04 0.476E-03
-.169E+03 0.699E+02 0.350E+02 0.172E+03 -.714E+02 -.342E+02 -.308E+01 0.193E+01 -.835E+00 0.493E-03 0.427E-03 -.166E-03
0.103E+03 -.873E+02 -.123E+03 -.104E+03 0.851E+02 0.127E+03 0.228E+01 0.188E+01 -.510E+01 0.145E-03 0.262E-03 -.195E-03
-.391E+02 -.132E+03 0.597E+02 0.492E+02 0.135E+03 -.592E+02 -.983E+01 -.300E+01 -.103E+00 -.226E-03 0.425E-04 0.281E-03
0.929E+01 0.412E+02 -.305E+02 -.928E+01 -.438E+02 0.324E+02 -.463E-01 0.249E+01 -.202E+01 -.704E-04 -.743E-04 0.299E-04
0.454E+02 0.152E+02 0.264E+02 -.477E+02 -.153E+02 -.282E+02 0.243E+01 0.177E-01 0.196E+01 -.748E-04 -.294E-04 0.475E-04
-.311E+02 0.262E+02 0.366E+02 0.324E+02 -.277E+02 -.391E+02 -.131E+01 0.160E+01 0.245E+01 0.879E-04 -.388E-04 -.796E-04
-.445E+02 0.517E+01 -.292E+02 0.465E+02 -.489E+01 0.316E+02 -.198E+01 -.300E+00 -.241E+01 0.868E-04 0.435E-04 0.471E-04
0.481E+02 -.821E+01 -.143E+02 -.500E+02 0.851E+01 0.141E+02 0.283E+01 0.143E+00 -.275E+00 -.396E-04 0.147E-04 0.431E-04
-.500E+01 -.182E+02 -.474E+02 0.590E+01 0.191E+02 0.492E+02 -.102E+01 -.626E+00 -.266E+01 0.594E-05 0.611E-04 0.116E-04
0.818E+01 -.220E+02 0.338E+02 -.699E+01 0.236E+02 -.420E+02 -.882E+00 -.851E+00 0.576E+01 0.318E-04 0.144E-04 0.718E-04
-.108E+02 -.283E+02 0.388E+02 0.101E+02 0.289E+02 -.396E+02 -.635E+00 -.112E+01 0.213E+01 0.278E-04 0.539E-04 -.229E-04
-.385E+02 -.315E+02 -.195E+02 0.406E+02 0.328E+02 0.215E+02 -.204E+01 -.146E+01 -.186E+01 -.477E-04 0.283E-04 0.324E-04
0.167E+02 -.231E+02 -.133E+02 -.181E+02 0.221E+02 0.213E+02 0.103E+01 0.908E+00 -.585E+01 0.396E-04 -.987E-05 0.557E-04
-----------------------------------------------------------------------------------------------
0.121E+02 -.481E+01 -.704E+01 -.568E-13 -.107E-13 -.568E-13 -.121E+02 0.483E+01 0.704E+01 0.165E-03 0.950E-03 0.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69866 2.24276 4.86430 0.028311 -0.130136 -0.001777
5.58456 4.60020 3.88877 -0.557965 0.195668 0.716288
3.30601 3.58872 6.72524 -0.152443 0.905997 0.089377
3.55802 6.07712 5.50449 0.770900 -1.449377 -0.281545
3.32630 2.26650 5.77093 0.070723 -0.239357 -0.136582
6.03494 3.07466 4.40621 -0.301790 0.437686 -0.065199
2.88415 5.20238 6.83609 0.505184 -0.345107 -0.495104
4.98571 6.08312 4.40788 0.303958 0.108897 0.407716
3.34142 1.10268 6.69138 -0.030431 -0.107179 -0.082774
2.15707 2.26241 4.83786 0.063761 -0.018567 0.076120
6.64846 2.34253 3.26500 -0.025201 0.127207 0.028066
6.97824 3.21800 5.55529 -0.028044 -0.015645 -0.044869
1.33684 5.17923 6.93783 0.906889 0.446696 -0.463112
3.43691 5.58703 8.21881 -0.126505 0.206654 -0.901141
3.36199 8.18951 4.20306 0.303825 0.730381 -2.383422
5.24721 6.85647 3.00763 -1.304043 -0.591292 1.364007
5.96517 6.76146 5.30841 -0.010789 -0.171431 0.068188
3.24921 8.09040 4.88139 -0.416338 -0.091094 2.105762
-----------------------------------------------------------------------------------
total drift: -0.002907 0.017460 0.003813
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.8770298415 eV
energy without entropy= -89.8904098731 energy(sigma->0) = -89.88148985
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.217
2 1.241 2.937 0.005 4.183
3 1.238 2.966 0.005 4.209
4 1.241 2.880 0.004 4.125
5 0.673 0.961 0.311 1.945
6 0.672 0.945 0.294 1.910
7 0.663 0.878 0.251 1.792
8 0.661 0.844 0.228 1.733
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.144 0.001 0.000 0.144
14 0.145 0.001 0.000 0.146
15 0.172 0.002 0.000 0.173
16 0.135 0.000 0.000 0.136
17 0.152 0.001 0.000 0.152
18 0.168 0.002 0.000 0.170
--------------------------------------------------
tot 9.15 15.40 1.10 25.64
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.416
User time (sec): 158.508
System time (sec): 0.908
Elapsed time (sec): 159.621
Maximum memory used (kb): 882440.
Average memory used (kb): N/A
Minor page faults: 154507
Major page faults: 0
Voluntary context switches: 2597