iterations/neb0_image01_iter210_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:17:35
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 0.464 0.257 0.478- 5 1.64 6 1.64
2 0.556 0.477 0.351- 6 1.64 8 1.65
3 0.323 0.374 0.677- 5 1.64 7 1.65
4 0.269 0.638 0.627- 18 0.97 7 1.65
5 0.327 0.251 0.569- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.597 0.337 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.513 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.539 0.640 0.361- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.329 0.123 0.644- 5 1.49
10 0.210 0.259 0.477- 5 1.49
11 0.665 0.250 0.328- 6 1.48
12 0.684 0.369 0.543- 6 1.49
13 0.108 0.494 0.751- 7 1.49
14 0.324 0.542 0.862- 7 1.49
15 0.404 0.679 0.313- 8 1.49
16 0.643 0.707 0.278- 8 1.49
17 0.555 0.685 0.503- 8 1.50
18 0.358 0.676 0.611- 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)
0.463583930 0.256914850 0.478043860
0.556385820 0.476907830 0.350658150
0.323210580 0.374217580 0.676933700
0.269273210 0.638016510 0.626900510
0.327321280 0.250864620 0.568748250
0.596831880 0.337090090 0.426412160
0.254617190 0.512789000 0.733428500
0.539221550 0.640383360 0.360536000
0.329024480 0.122963590 0.644261330
0.210081640 0.259489970 0.477282420
0.665486880 0.250495650 0.327703300
0.683688450 0.368970620 0.543104090
0.108242640 0.494081000 0.750646180
0.323810780 0.542318780 0.861696040
0.403611900 0.678634220 0.313039250
0.643389060 0.707332120 0.277518460
0.554724830 0.685193720 0.503162310
0.357579790 0.675854300 0.610983390
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)
0.46358393 0.25691485 0.47804386
0.55638582 0.47690783 0.35065815
0.32321058 0.37421758 0.67693370
0.26927321 0.63801651 0.62690051
0.32732128 0.25086462 0.56874825
0.59683188 0.33709009 0.42641216
0.25461719 0.51278900 0.73342850
0.53922155 0.64038336 0.36053600
0.32902448 0.12296359 0.64426133
0.21008164 0.25948997 0.47728242
0.66548688 0.25049565 0.32770330
0.68368845 0.36897062 0.54310409
0.10824264 0.49408100 0.75064618
0.32381078 0.54231878 0.86169604
0.40361190 0.67863422 0.31303925
0.64338906 0.70733212 0.27751846
0.55472483 0.68519372 0.50316231
0.35757979 0.67585430 0.61098339
position of ions in cartesian coordinates (Angst):
4.63583930 2.56914850 4.78043860
5.56385820 4.76907830 3.50658150
3.23210580 3.74217580 6.76933700
2.69273210 6.38016510 6.26900510
3.27321280 2.50864620 5.68748250
5.96831880 3.37090090 4.26412160
2.54617190 5.12789000 7.33428500
5.39221550 6.40383360 3.60536000
3.29024480 1.22963590 6.44261330
2.10081640 2.59489970 4.77282420
6.65486880 2.50495650 3.27703300
6.83688450 3.68970620 5.43104090
1.08242640 4.94081000 7.50646180
3.23810780 5.42318780 8.61696040
4.03611900 6.78634220 3.13039250
6.43389060 7.07332120 2.77518460
5.54724830 6.85193720 5.03162310
3.57579790 6.75854300 6.10983390
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3657005E+03 (-0.1429977E+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 = 837.06869096
-Hartree energ DENC = -2631.42402677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85761469
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145853
eigenvalues EBANDS = -272.52807308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.70048233 eV
energy without entropy = 365.69902380 energy(sigma->0) = 365.69999616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3624762E+03 (-0.3494586E+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 = 837.06869096
-Hartree energ DENC = -2631.42402677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85761469
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00206719
eigenvalues EBANDS = -635.00488624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22427782 eV
energy without entropy = 3.22221063 energy(sigma->0) = 3.22358875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9865922E+02 (-0.9831484E+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 = 837.06869096
-Hartree energ DENC = -2631.42402677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85761469
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02101736
eigenvalues EBANDS = -733.68305820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.43494396 eV
energy without entropy = -95.45596133 energy(sigma->0) = -95.44194975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4796631E+01 (-0.4784908E+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 = 837.06869096
-Hartree energ DENC = -2631.42402677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85761469
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03099578
eigenvalues EBANDS = -738.48966741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23157475 eV
energy without entropy = -100.26257053 energy(sigma->0) = -100.24190668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9568599E-01 (-0.9563621E-01)
number of electron 49.9999934 magnetization
augmentation part 2.6716610 magnetization
Broyden mixing:
rms(total) = 0.22231E+01 rms(broyden)= 0.22221E+01
rms(prec ) = 0.27329E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.06869096
-Hartree energ DENC = -2631.42402677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85761469
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03056058
eigenvalues EBANDS = -738.58491819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32726074 eV
energy without entropy = -100.35782132 energy(sigma->0) = -100.33744760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8632155E+01 (-0.3091013E+01)
number of electron 49.9999943 magnetization
augmentation part 2.1089762 magnetization
Broyden mixing:
rms(total) = 0.11680E+01 rms(broyden)= 0.11676E+01
rms(prec ) = 0.13003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
1.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.06869096
-Hartree energ DENC = -2734.35989616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62989165
PAW double counting = 3107.86970815 -3046.28413818
entropy T*S EENTRO = 0.02447520
eigenvalues EBANDS = -632.27898851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69510570 eV
energy without entropy = -91.71958090 energy(sigma->0) = -91.70326410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8078813E+00 (-0.1829655E+00)
number of electron 49.9999944 magnetization
augmentation part 2.0221124 magnetization
Broyden mixing:
rms(total) = 0.48405E+00 rms(broyden)= 0.48398E+00
rms(prec ) = 0.58903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
1.1410 1.3891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.06869096
-Hartree energ DENC = -2760.52137677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72501175
PAW double counting = 4736.59826502 -4675.12410259
entropy T*S EENTRO = 0.02234584
eigenvalues EBANDS = -607.29120976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88722436 eV
energy without entropy = -90.90957020 energy(sigma->0) = -90.89467297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3760379E+00 (-0.5536612E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0451767 magnetization
Broyden mixing:
rms(total) = 0.16692E+00 rms(broyden)= 0.16691E+00
rms(prec ) = 0.22604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2027 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.06869096
-Hartree energ DENC = -2775.37988695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96492544
PAW double counting = 5456.59398145 -5395.12160738
entropy T*S EENTRO = 0.01997101
eigenvalues EBANDS = -593.29241219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51118646 eV
energy without entropy = -90.53115747 energy(sigma->0) = -90.51784347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8218981E-01 (-0.1325851E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0485408 magnetization
Broyden mixing:
rms(total) = 0.42272E-01 rms(broyden)= 0.42250E-01
rms(prec ) = 0.83292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5350
2.3916 1.1095 1.1095 1.5294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.06869096
-Hartree energ DENC = -2791.14144364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98828225
PAW double counting = 5763.72744424 -5702.31067923
entropy T*S EENTRO = 0.01893716
eigenvalues EBANDS = -578.41537959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42899665 eV
energy without entropy = -90.44793381 energy(sigma->0) = -90.43530904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4500115E-02 (-0.4728383E-02)
number of electron 49.9999945 magnetization
augmentation part 2.0374223 magnetization
Broyden mixing:
rms(total) = 0.32265E-01 rms(broyden)= 0.32251E-01
rms(prec ) = 0.53749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5506
2.2851 2.2851 0.9243 1.1293 1.1293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.06869096
-Hartree energ DENC = -2799.86393359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36220321
PAW double counting = 5801.89998761 -5740.49844674
entropy T*S EENTRO = 0.01829490
eigenvalues EBANDS = -570.04644408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42449653 eV
energy without entropy = -90.44279143 energy(sigma->0) = -90.43059483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4083903E-02 (-0.7847415E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0409420 magnetization
Broyden mixing:
rms(total) = 0.12049E-01 rms(broyden)= 0.12046E-01
rms(prec ) = 0.30492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5513
2.6630 1.9606 1.0053 1.2338 1.2225 1.2225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.06869096
-Hartree energ DENC = -2800.46067058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28982223
PAW double counting = 5743.94048448 -5682.50341957
entropy T*S EENTRO = 0.01795560
eigenvalues EBANDS = -569.41659474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42858044 eV
energy without entropy = -90.44653603 energy(sigma->0) = -90.43456564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3403113E-02 (-0.6596083E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0447858 magnetization
Broyden mixing:
rms(total) = 0.13337E-01 rms(broyden)= 0.13328E-01
rms(prec ) = 0.23161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5082
2.6041 2.6041 0.9536 1.1247 1.1247 1.0731 1.0731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.06869096
-Hartree energ DENC = -2802.93544425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36867664
PAW double counting = 5746.82378284 -5685.37650754
entropy T*S EENTRO = 0.01753392
eigenvalues EBANDS = -567.03386732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43198355 eV
energy without entropy = -90.44951747 energy(sigma->0) = -90.43782819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2411808E-02 (-0.1670363E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0426998 magnetization
Broyden mixing:
rms(total) = 0.75134E-02 rms(broyden)= 0.75116E-02
rms(prec ) = 0.14532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6293
3.2338 2.5713 1.9250 0.9270 1.0869 1.0869 1.1019 1.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.06869096
-Hartree energ DENC = -2803.89011294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36635517
PAW double counting = 5732.17690188 -5670.72874088
entropy T*S EENTRO = 0.01746630
eigenvalues EBANDS = -566.08010704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43439536 eV
energy without entropy = -90.45186166 energy(sigma->0) = -90.44021746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3178848E-02 (-0.1471853E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0413176 magnetization
Broyden mixing:
rms(total) = 0.69488E-02 rms(broyden)= 0.69456E-02
rms(prec ) = 0.10174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7020
4.3366 2.4190 2.4190 1.1515 1.1515 1.0556 0.8813 0.9518 0.9518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.06869096
-Hartree energ DENC = -2805.30912177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40062155
PAW double counting = 5740.69097978 -5679.24279364
entropy T*S EENTRO = 0.01727125
eigenvalues EBANDS = -564.69837353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43757421 eV
energy without entropy = -90.45484546 energy(sigma->0) = -90.44333129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1612821E-02 (-0.2978047E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0404826 magnetization
Broyden mixing:
rms(total) = 0.55576E-02 rms(broyden)= 0.55568E-02
rms(prec ) = 0.78555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7228
4.8674 2.5012 2.5012 1.0648 1.0648 1.1725 1.1087 1.1087 0.9195 0.9195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.06869096
-Hartree energ DENC = -2805.81458098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41491967
PAW double counting = 5744.05021656 -5682.60416368
entropy T*S EENTRO = 0.01716059
eigenvalues EBANDS = -564.20658134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43918703 eV
energy without entropy = -90.45634761 energy(sigma->0) = -90.44490722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1384805E-02 (-0.1094263E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0427319 magnetization
Broyden mixing:
rms(total) = 0.37990E-02 rms(broyden)= 0.37928E-02
rms(prec ) = 0.53211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8408
5.9322 2.8537 2.5804 1.7895 1.0255 1.0255 1.1134 1.1134 0.9748 0.9748
0.8656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.06869096
-Hartree energ DENC = -2805.71662883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39920766
PAW double counting = 5737.73961766 -5676.28917999
entropy T*S EENTRO = 0.01714346
eigenvalues EBANDS = -564.29457396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44057183 eV
energy without entropy = -90.45771530 energy(sigma->0) = -90.44628632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8128453E-03 (-0.1416525E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0426920 magnetization
Broyden mixing:
rms(total) = 0.33399E-02 rms(broyden)= 0.33397E-02
rms(prec ) = 0.41654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8716
6.4630 3.0735 2.3352 2.3352 1.0319 1.0319 1.1343 1.1343 1.0172 1.0172
1.0049 0.8807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.06869096
-Hartree energ DENC = -2805.76808189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39721965
PAW double counting = 5738.55574231 -5677.10612015
entropy T*S EENTRO = 0.01716056
eigenvalues EBANDS = -564.24114731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44138468 eV
energy without entropy = -90.45854524 energy(sigma->0) = -90.44710486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3323884E-03 (-0.8802514E-05)
number of electron 49.9999945 magnetization
augmentation part 2.0426174 magnetization
Broyden mixing:
rms(total) = 0.18038E-02 rms(broyden)= 0.18032E-02
rms(prec ) = 0.22964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9513
7.0049 3.5865 2.5125 2.3089 1.7860 1.0623 1.0623 1.1344 1.1344 1.0024
1.0024 0.8846 0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.06869096
-Hartree energ DENC = -2805.71561092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39263194
PAW double counting = 5739.18563838 -5677.73523197
entropy T*S EENTRO = 0.01713905
eigenvalues EBANDS = -564.29012570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44171706 eV
energy without entropy = -90.45885611 energy(sigma->0) = -90.44743008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1720227E-03 (-0.9509435E-05)
number of electron 49.9999945 magnetization
augmentation part 2.0418038 magnetization
Broyden mixing:
rms(total) = 0.10119E-02 rms(broyden)= 0.10100E-02
rms(prec ) = 0.12625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9288
7.2257 4.0401 2.6408 2.1260 1.8397 1.0515 1.0515 1.1113 1.1113 1.1002
1.1002 0.9821 0.8427 0.7807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.06869096
-Hartree energ DENC = -2805.79095559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39808917
PAW double counting = 5743.31748559 -5681.86837622
entropy T*S EENTRO = 0.01712836
eigenvalues EBANDS = -564.21910255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44188909 eV
energy without entropy = -90.45901745 energy(sigma->0) = -90.44759854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2808049E-04 (-0.8113927E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0418293 magnetization
Broyden mixing:
rms(total) = 0.97532E-03 rms(broyden)= 0.97523E-03
rms(prec ) = 0.11814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9224
7.3933 4.0480 2.6011 2.1743 2.1743 1.0880 1.0880 1.1456 1.1456 1.2080
1.2080 1.0053 0.8957 0.8302 0.8302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.06869096
-Hartree energ DENC = -2805.77876031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39742876
PAW double counting = 5742.71524382 -5681.26606582
entropy T*S EENTRO = 0.01713959
eigenvalues EBANDS = -564.23074536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44191717 eV
energy without entropy = -90.45905675 energy(sigma->0) = -90.44763036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.3880361E-04 (-0.7838930E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0418983 magnetization
Broyden mixing:
rms(total) = 0.65004E-03 rms(broyden)= 0.64994E-03
rms(prec ) = 0.82153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9105
7.5140 4.2504 2.6765 2.6765 2.0949 1.0848 1.0848 1.3429 1.0536 1.0536
1.1270 1.1270 0.9054 0.8882 0.8882 0.7996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.06869096
-Hartree energ DENC = -2805.76812140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39713279
PAW double counting = 5741.39444057 -5679.94525983
entropy T*S EENTRO = 0.01714954
eigenvalues EBANDS = -564.24113980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44195597 eV
energy without entropy = -90.45910551 energy(sigma->0) = -90.44767248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8864917E-05 (-0.5371855E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0418983 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.06869096
-Hartree energ DENC = -2805.75632770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39645831
PAW double counting = 5740.94019781 -5679.49083206
entropy T*S EENTRO = 0.01714055
eigenvalues EBANDS = -564.25244390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44196484 eV
energy without entropy = -90.45910539 energy(sigma->0) = -90.44767835
--------------------------------------------------------------------------------------------------------
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 -79.7127 2 -79.7471 3 -79.6538 4 -79.6039 5 -93.1080
6 -93.1263 7 -92.9492 8 -92.9154 9 -39.6462 10 -39.6359
11 -39.6753 12 -39.6538 13 -39.6132 14 -39.5595 15 -39.8228
16 -39.8467 17 -39.9659 18 -43.8623
E-fermi : -5.8139 XC(G=0): -2.6573 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2051 2.00000
2 -24.0204 2.00000
3 -23.6849 2.00000
4 -23.3573 2.00000
5 -14.1305 2.00000
6 -13.4052 2.00000
7 -12.6582 2.00000
8 -11.6188 2.00000
9 -10.6187 2.00000
10 -9.7221 2.00000
11 -9.4761 2.00000
12 -9.2566 2.00000
13 -9.0536 2.00000
14 -8.6114 2.00000
15 -8.4615 2.00000
16 -8.2254 2.00000
17 -7.9453 2.00000
18 -7.7722 2.00000
19 -7.1489 2.00000
20 -6.8929 2.00000
21 -6.7601 2.00000
22 -6.5728 2.00000
23 -6.3304 2.00159
24 -6.2113 2.01667
25 -5.9744 1.98128
26 -0.0254 0.00000
27 0.0349 0.00000
28 0.5322 0.00000
29 0.6615 0.00000
30 0.7197 0.00000
31 1.0823 0.00000
32 1.3701 0.00000
33 1.4949 0.00000
34 1.6402 0.00000
35 1.6417 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2057 2.00000
2 -24.0210 2.00000
3 -23.6853 2.00000
4 -23.3577 2.00000
5 -14.1308 2.00000
6 -13.4055 2.00000
7 -12.6588 2.00000
8 -11.6192 2.00000
9 -10.6183 2.00000
10 -9.7218 2.00000
11 -9.4787 2.00000
12 -9.2569 2.00000
13 -9.0534 2.00000
14 -8.6118 2.00000
15 -8.4615 2.00000
16 -8.2251 2.00000
17 -7.9464 2.00000
18 -7.7730 2.00000
19 -7.1511 2.00000
20 -6.8947 2.00000
21 -6.7607 2.00000
22 -6.5738 2.00000
23 -6.3329 2.00150
24 -6.2056 2.01825
25 -5.9800 1.99486
26 0.0057 0.00000
27 0.1270 0.00000
28 0.5815 0.00000
29 0.6723 0.00000
30 0.7752 0.00000
31 0.9265 0.00000
32 1.2338 0.00000
33 1.4290 0.00000
34 1.6214 0.00000
35 1.6934 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2057 2.00000
2 -24.0210 2.00000
3 -23.6853 2.00000
4 -23.3577 2.00000
5 -14.1305 2.00000
6 -13.4054 2.00000
7 -12.6596 2.00000
8 -11.6195 2.00000
9 -10.6167 2.00000
10 -9.7229 2.00000
11 -9.4768 2.00000
12 -9.2573 2.00000
13 -9.0534 2.00000
14 -8.6102 2.00000
15 -8.4650 2.00000
16 -8.2273 2.00000
17 -7.9495 2.00000
18 -7.7722 2.00000
19 -7.1480 2.00000
20 -6.8950 2.00000
21 -6.7647 2.00000
22 -6.5722 2.00000
23 -6.3270 2.00172
24 -6.2116 2.01660
25 -5.9697 1.96894
26 -0.0096 0.00000
27 0.0737 0.00000
28 0.5034 0.00000
29 0.6540 0.00000
30 0.9624 0.00000
31 0.9698 0.00000
32 1.0687 0.00000
33 1.4042 0.00000
34 1.5688 0.00000
35 1.7086 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2056 2.00000
2 -24.0210 2.00000
3 -23.6854 2.00000
4 -23.3576 2.00000
5 -14.1309 2.00000
6 -13.4052 2.00000
7 -12.6588 2.00000
8 -11.6196 2.00000
9 -10.6185 2.00000
10 -9.7227 2.00000
11 -9.4773 2.00000
12 -9.2587 2.00000
13 -9.0518 2.00000
14 -8.6101 2.00000
15 -8.4621 2.00000
16 -8.2270 2.00000
17 -7.9467 2.00000
18 -7.7727 2.00000
19 -7.1505 2.00000
20 -6.8913 2.00000
21 -6.7612 2.00000
22 -6.5725 2.00000
23 -6.3327 2.00151
24 -6.2134 2.01611
25 -5.9749 1.98262
26 0.0002 0.00000
27 0.1501 0.00000
28 0.4750 0.00000
29 0.6656 0.00000
30 0.7796 0.00000
31 1.0080 0.00000
32 1.1579 0.00000
33 1.4105 0.00000
34 1.5918 0.00000
35 1.6741 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2056 2.00000
2 -24.0210 2.00000
3 -23.6853 2.00000
4 -23.3577 2.00000
5 -14.1305 2.00000
6 -13.4053 2.00000
7 -12.6598 2.00000
8 -11.6193 2.00000
9 -10.6160 2.00000
10 -9.7222 2.00000
11 -9.4790 2.00000
12 -9.2572 2.00000
13 -9.0527 2.00000
14 -8.6101 2.00000
15 -8.4648 2.00000
16 -8.2266 2.00000
17 -7.9499 2.00000
18 -7.7723 2.00000
19 -7.1498 2.00000
20 -6.8957 2.00000
21 -6.7642 2.00000
22 -6.5724 2.00000
23 -6.3288 2.00165
24 -6.2052 2.01836
25 -5.9743 1.98102
26 0.0231 0.00000
27 0.1278 0.00000
28 0.5853 0.00000
29 0.7223 0.00000
30 0.8470 0.00000
31 1.0278 0.00000
32 1.2006 0.00000
33 1.2649 0.00000
34 1.4587 0.00000
35 1.5375 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2057 2.00000
2 -24.0209 2.00000
3 -23.6853 2.00000
4 -23.3577 2.00000
5 -14.1306 2.00000
6 -13.4050 2.00000
7 -12.6599 2.00000
8 -11.6195 2.00000
9 -10.6162 2.00000
10 -9.7231 2.00000
11 -9.4774 2.00000
12 -9.2591 2.00000
13 -9.0511 2.00000
14 -8.6084 2.00000
15 -8.4653 2.00000
16 -8.2285 2.00000
17 -7.9502 2.00000
18 -7.7721 2.00000
19 -7.1490 2.00000
20 -6.8922 2.00000
21 -6.7649 2.00000
22 -6.5711 2.00000
23 -6.3289 2.00165
24 -6.2129 2.01624
25 -5.9693 1.96771
26 0.0259 0.00000
27 0.1442 0.00000
28 0.5309 0.00000
29 0.6763 0.00000
30 0.8201 0.00000
31 1.0068 0.00000
32 1.1066 0.00000
33 1.2887 0.00000
34 1.4474 0.00000
35 1.7707 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2054 2.00000
2 -24.0210 2.00000
3 -23.6853 2.00000
4 -23.3578 2.00000
5 -14.1309 2.00000
6 -13.4052 2.00000
7 -12.6589 2.00000
8 -11.6193 2.00000
9 -10.6178 2.00000
10 -9.7220 2.00000
11 -9.4792 2.00000
12 -9.2586 2.00000
13 -9.0511 2.00000
14 -8.6100 2.00000
15 -8.4619 2.00000
16 -8.2262 2.00000
17 -7.9471 2.00000
18 -7.7731 2.00000
19 -7.1523 2.00000
20 -6.8921 2.00000
21 -6.7607 2.00000
22 -6.5728 2.00000
23 -6.3345 2.00145
24 -6.2069 2.01789
25 -5.9795 1.99369
26 0.0173 0.00000
27 0.2259 0.00000
28 0.6183 0.00000
29 0.6647 0.00000
30 0.8049 0.00000
31 0.9903 0.00000
32 1.1810 0.00000
33 1.2668 0.00000
34 1.3888 0.00000
35 1.5732 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2053 2.00000
2 -24.0205 2.00000
3 -23.6848 2.00000
4 -23.3573 2.00000
5 -14.1304 2.00000
6 -13.4048 2.00000
7 -12.6597 2.00000
8 -11.6189 2.00000
9 -10.6153 2.00000
10 -9.7221 2.00000
11 -9.4792 2.00000
12 -9.2587 2.00000
13 -9.0501 2.00000
14 -8.6079 2.00000
15 -8.4646 2.00000
16 -8.2273 2.00000
17 -7.9502 2.00000
18 -7.7717 2.00000
19 -7.1502 2.00000
20 -6.8924 2.00000
21 -6.7641 2.00000
22 -6.5709 2.00000
23 -6.3299 2.00161
24 -6.2059 2.01815
25 -5.9735 1.97894
26 0.0539 0.00000
27 0.1960 0.00000
28 0.5801 0.00000
29 0.6715 0.00000
30 0.9522 0.00000
31 1.0793 0.00000
32 1.1354 0.00000
33 1.2842 0.00000
34 1.4090 0.00000
35 1.5217 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.685 -16.768 -0.036 -0.019 0.002 0.045 0.024 -0.002
-16.768 20.575 0.046 0.024 -0.002 -0.058 -0.031 0.002
-0.036 0.046 -10.248 0.016 -0.039 12.659 -0.022 0.052
-0.019 0.024 0.016 -10.260 0.066 -0.022 12.675 -0.088
0.002 -0.002 -0.039 0.066 -10.349 0.052 -0.088 12.794
0.045 -0.058 12.659 -0.022 0.052 -15.556 0.029 -0.070
0.024 -0.031 -0.022 12.675 -0.088 0.029 -15.578 0.119
-0.002 0.002 0.052 -0.088 12.794 -0.070 0.119 -15.737
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.125 0.066 -0.006 0.050 0.027 -0.002
0.580 0.141 0.117 0.062 -0.005 0.023 0.012 -0.001
0.125 0.117 2.265 -0.032 0.079 0.275 -0.022 0.054
0.066 0.062 -0.032 2.302 -0.133 -0.022 0.294 -0.091
-0.006 -0.005 0.079 -0.133 2.470 0.054 -0.091 0.413
0.050 0.023 0.275 -0.022 0.054 0.038 -0.006 0.015
0.027 0.012 -0.022 0.294 -0.091 -0.006 0.044 -0.025
-0.002 -0.001 0.054 -0.091 0.413 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -7.70550 861.52833 -16.75615 -44.57581 -72.96747 -603.30415
Hartree 719.07690 1316.48979 770.18128 -47.81370 -37.95788 -425.86939
E(xc) -204.12484 -203.62052 -204.41072 0.06355 -0.07274 -0.37607
Local -1284.76628 -2736.92307 -1347.06086 98.93072 106.29097 1013.01270
n-local 17.09934 16.50261 16.09062 0.36807 -0.67964 -0.29203
augment 6.82689 6.78112 8.13299 -0.48892 0.31789 0.67337
Kinetic 743.04813 728.87395 763.30000 -6.52662 4.99162 16.16954
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0123121 -2.8347341 -2.9897810 -0.0427183 -0.0772504 0.0139722
in kB -4.8262582 -4.5417466 -4.7901593 -0.0684424 -0.1237689 0.0223860
external PRESSURE = -4.7193880 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
-----------------------------------------------------------------------------------------------
-.272E+02 0.165E+03 0.559E+02 0.278E+02 -.179E+03 -.638E+02 -.586E+00 0.148E+02 0.782E+01 -.134E-03 -.422E-03 0.207E-03
-.534E+02 -.354E+02 0.143E+03 0.490E+02 0.302E+02 -.160E+03 0.443E+01 0.528E+01 0.172E+02 0.443E-03 -.393E-04 -.893E-03
0.133E+02 0.582E+02 -.134E+03 -.835E+00 -.607E+02 0.144E+03 -.124E+02 0.253E+01 -.108E+02 0.496E-04 -.212E-03 0.415E-03
0.102E+03 -.164E+03 0.255E+02 -.136E+03 0.173E+03 -.401E+02 0.338E+02 -.919E+01 0.145E+02 -.976E-03 0.721E-03 0.271E-03
0.107E+03 0.135E+03 0.671E+00 -.110E+03 -.137E+03 -.951E+00 0.279E+01 0.241E+01 0.321E+00 -.408E-03 -.288E-03 0.442E-03
-.156E+03 0.662E+02 0.153E+02 0.160E+03 -.672E+02 -.146E+02 -.375E+01 0.959E+00 -.658E+00 0.116E-03 0.936E-03 -.592E-03
0.848E+02 -.304E+02 -.142E+03 -.862E+02 0.318E+02 0.145E+03 0.139E+01 -.144E+01 -.259E+01 -.169E-03 0.808E-03 -.293E-03
-.203E+02 -.144E+03 0.392E+02 0.197E+02 0.147E+03 -.393E+02 0.608E+00 -.316E+01 0.100E+00 0.220E-03 -.825E-03 -.298E-03
0.826E+01 0.444E+02 -.231E+02 -.823E+01 -.472E+02 0.247E+02 -.357E-01 0.275E+01 -.163E+01 -.733E-04 -.139E-03 0.975E-04
0.441E+02 0.133E+02 0.276E+02 -.466E+02 -.131E+02 -.295E+02 0.248E+01 -.178E+00 0.195E+01 -.999E-04 -.450E-04 0.553E-04
-.322E+02 0.304E+02 0.308E+02 0.337E+02 -.323E+02 -.330E+02 -.150E+01 0.188E+01 0.216E+01 0.694E-04 -.609E-04 -.137E-03
-.417E+02 -.527E+00 -.307E+02 0.436E+02 0.119E+01 0.332E+02 -.184E+01 -.662E+00 -.247E+01 0.964E-04 0.370E-04 0.107E-03
0.482E+02 0.148E+01 -.184E+02 -.514E+02 -.186E+01 0.188E+02 0.315E+01 0.388E+00 -.377E+00 -.899E-04 0.462E-04 0.345E-04
-.103E+02 -.125E+02 -.461E+02 0.118E+02 0.132E+02 0.489E+02 -.147E+01 -.620E+00 -.274E+01 0.145E-04 0.817E-04 0.908E-04
0.290E+02 -.237E+02 0.234E+02 -.319E+02 0.245E+02 -.245E+02 0.289E+01 -.805E+00 0.101E+01 -.393E-04 0.331E-04 -.694E-04
-.278E+02 -.269E+02 0.243E+02 0.300E+02 0.283E+02 -.260E+02 -.219E+01 -.141E+01 0.175E+01 0.575E-04 0.476E-04 -.109E-03
-.173E+02 -.285E+02 -.248E+02 0.177E+02 0.294E+02 0.276E+02 -.392E+00 -.904E+00 -.279E+01 0.172E-04 0.720E-04 0.103E-03
-.710E+02 -.562E+02 0.947E+01 0.782E+02 0.595E+02 -.109E+02 -.731E+01 -.336E+01 0.150E+01 -.669E-03 -.158E-03 0.175E-03
-----------------------------------------------------------------------------------------------
-.200E+02 -.927E+01 -.243E+02 -.853E-13 0.924E-13 0.320E-13 0.201E+02 0.927E+01 0.243E+02 -.157E-02 0.593E-03 -.394E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63584 2.56915 4.78044 0.052081 0.010429 -0.028501
5.56386 4.76908 3.50658 -0.011844 0.066470 -0.021734
3.23211 3.74218 6.76934 0.021923 -0.062714 -0.024523
2.69273 6.38017 6.26901 0.070076 0.068666 -0.054994
3.27321 2.50865 5.68748 -0.056277 0.014954 0.040812
5.96832 3.37090 4.26412 0.016883 -0.009318 0.005301
2.54617 5.12789 7.33429 -0.002836 -0.020458 0.024267
5.39222 6.40383 3.60536 0.018639 -0.012373 0.004947
3.29024 1.22964 6.44261 -0.000333 -0.021462 0.007041
2.10082 2.59490 4.77282 -0.018044 -0.000492 0.003043
6.65487 2.50496 3.27703 0.003848 -0.032356 -0.023379
6.83688 3.68971 5.43104 0.010144 0.006066 0.037893
1.08243 4.94081 7.50646 0.001270 0.007675 -0.023399
3.23811 5.42319 8.61696 0.012522 0.014975 0.033741
4.03612 6.78634 3.13039 -0.031675 0.007569 -0.025291
6.43389 7.07332 2.77518 -0.001181 -0.009553 0.023351
5.54725 6.85194 5.03162 -0.011503 -0.000309 -0.012013
3.57580 6.75854 6.10983 -0.073695 -0.027769 0.033439
-----------------------------------------------------------------------------------
total drift: 0.020918 -0.003527 0.000753
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4419648363 eV
energy without entropy= -90.4591053896 energy(sigma->0) = -90.44767835
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.980 0.005 4.219
2 1.234 2.975 0.005 4.213
3 1.235 2.976 0.005 4.216
4 1.245 2.944 0.010 4.200
5 0.671 0.958 0.310 1.938
6 0.671 0.959 0.310 1.940
7 0.675 0.963 0.301 1.939
8 0.687 0.977 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.632
User time (sec): 158.816
System time (sec): 0.816
Elapsed time (sec): 159.796
Maximum memory used (kb): 896188.
Average memory used (kb): N/A
Minor page faults: 171160
Major page faults: 0
Voluntary context switches: 2329