./iterations/neb0_image08_iter139_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 02:58:03
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 0.471 0.223 0.492- 5 1.64 6 1.65
2 0.576 0.460 0.405- 6 1.64 8 1.64
3 0.323 0.349 0.680- 7 1.65 5 1.65
4 0.375 0.578 0.543- 8 1.64 7 1.64
5 0.331 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.304 0.447- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.302 0.513 0.674- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.510 0.603 0.453- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.328 0.096 0.658- 5 1.48
10 0.217 0.225 0.481- 5 1.49
11 0.662 0.234 0.329- 6 1.48
12 0.703 0.305 0.561- 6 1.49
13 0.157 0.544 0.661- 7 1.49
14 0.361 0.568 0.799- 7 1.49
15 0.329 0.873 0.440- 18 0.74
16 0.468 0.676 0.331- 8 1.48
17 0.608 0.680 0.534- 8 1.49
18 0.284 0.819 0.465- 15 0.74
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)
0.470945350 0.223456020 0.491766360
0.575877110 0.459928860 0.405375640
0.322744840 0.349486510 0.679565910
0.375459370 0.577720170 0.543409680
0.330767010 0.220660790 0.577058970
0.607388830 0.304128280 0.447032150
0.301510410 0.512612230 0.674211420
0.509548380 0.602608580 0.453120810
0.328026000 0.096445800 0.657877760
0.216637050 0.225217400 0.481374750
0.662223460 0.233701020 0.328791720
0.703218310 0.305034310 0.560724480
0.156767710 0.544457150 0.661439860
0.360638890 0.568486950 0.798666290
0.328684560 0.873363190 0.440117190
0.467603870 0.675835920 0.331427150
0.608124440 0.679951450 0.534173140
0.283920620 0.819423330 0.464924610
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)
0.47094535 0.22345602 0.49176636
0.57587711 0.45992886 0.40537564
0.32274484 0.34948651 0.67956591
0.37545937 0.57772017 0.54340968
0.33076701 0.22066079 0.57705897
0.60738883 0.30412828 0.44703215
0.30151041 0.51261223 0.67421142
0.50954838 0.60260858 0.45312081
0.32802600 0.09644580 0.65787776
0.21663705 0.22521740 0.48137475
0.66222346 0.23370102 0.32879172
0.70321831 0.30503431 0.56072448
0.15676771 0.54445715 0.66143986
0.36063889 0.56848695 0.79866629
0.32868456 0.87336319 0.44011719
0.46760387 0.67583592 0.33142715
0.60812444 0.67995145 0.53417314
0.28392062 0.81942333 0.46492461
position of ions in cartesian coordinates (Angst):
4.70945350 2.23456020 4.91766360
5.75877110 4.59928860 4.05375640
3.22744840 3.49486510 6.79565910
3.75459370 5.77720170 5.43409680
3.30767010 2.20660790 5.77058970
6.07388830 3.04128280 4.47032150
3.01510410 5.12612230 6.74211420
5.09548380 6.02608580 4.53120810
3.28026000 0.96445800 6.57877760
2.16637050 2.25217400 4.81374750
6.62223460 2.33701020 3.28791720
7.03218310 3.05034310 5.60724480
1.56767710 5.44457150 6.61439860
3.60638890 5.68486950 7.98666290
3.28684560 8.73363190 4.40117190
4.67603870 6.75835920 3.31427150
6.08124440 6.79951450 5.34173140
2.83920620 8.19423330 4.64924610
--------------------------------------------------------------------------------------------------------
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 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) : 0.3751787E+03 (-0.1428424E+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 = 1081.35930092
-Hartree energ DENC = -2871.90930527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14246629
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00639643
eigenvalues EBANDS = -267.14499240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.17868395 eV
energy without entropy = 375.17228752 energy(sigma->0) = 375.17655181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3717111E+03 (-0.3593223E+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 = 1081.35930092
-Hartree energ DENC = -2871.90930527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14246629
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00154736
eigenvalues EBANDS = -638.85119911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.46762817 eV
energy without entropy = 3.46608081 energy(sigma->0) = 3.46711239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1002971E+03 (-0.9997554E+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 = 1081.35930092
-Hartree energ DENC = -2871.90930527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14246629
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01457293
eigenvalues EBANDS = -739.16129318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.82944033 eV
energy without entropy = -96.84401325 energy(sigma->0) = -96.83429797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4406339E+01 (-0.4395593E+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 = 1081.35930092
-Hartree energ DENC = -2871.90930527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14246629
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01879542
eigenvalues EBANDS = -743.57185496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23577962 eV
energy without entropy = -101.25457504 energy(sigma->0) = -101.24204476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8567519E-01 (-0.8564419E-01)
number of electron 49.9999994 magnetization
augmentation part 2.7005864 magnetization
Broyden mixing:
rms(total) = 0.22752E+01 rms(broyden)= 0.22744E+01
rms(prec ) = 0.27779E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.35930092
-Hartree energ DENC = -2871.90930527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14246629
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01839423
eigenvalues EBANDS = -743.65712897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32145481 eV
energy without entropy = -101.33984904 energy(sigma->0) = -101.32758622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8672327E+01 (-0.3084179E+01)
number of electron 49.9999994 magnetization
augmentation part 2.1320089 magnetization
Broyden mixing:
rms(total) = 0.11913E+01 rms(broyden)= 0.11909E+01
rms(prec ) = 0.13240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
1.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.35930092
-Hartree energ DENC = -2973.79289444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97933602
PAW double counting = 3163.24917399 -3101.64320985
entropy T*S EENTRO = 0.01926729
eigenvalues EBANDS = -638.45525307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64912794 eV
energy without entropy = -92.66839524 energy(sigma->0) = -92.65555038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8764853E+00 (-0.1718787E+00)
number of electron 49.9999995 magnetization
augmentation part 2.0461304 magnetization
Broyden mixing:
rms(total) = 0.48021E+00 rms(broyden)= 0.48015E+00
rms(prec ) = 0.58403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
1.1139 1.4479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.35930092
-Hartree energ DENC = -3000.39024775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17346900
PAW double counting = 4890.05848322 -4828.58049968
entropy T*S EENTRO = 0.01653126
eigenvalues EBANDS = -613.04483084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77264267 eV
energy without entropy = -91.78917393 energy(sigma->0) = -91.77815309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3789691E+00 (-0.5533143E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0650080 magnetization
Broyden mixing:
rms(total) = 0.16137E+00 rms(broyden)= 0.16135E+00
rms(prec ) = 0.22003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1941 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.35930092
-Hartree energ DENC = -3016.06156266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48404633
PAW double counting = 5668.74299178 -5607.27826221
entropy T*S EENTRO = 0.01467056
eigenvalues EBANDS = -598.29000947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39367355 eV
energy without entropy = -91.40834411 energy(sigma->0) = -91.39856374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7993924E-01 (-0.1325351E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0676171 magnetization
Broyden mixing:
rms(total) = 0.42334E-01 rms(broyden)= 0.42313E-01
rms(prec ) = 0.85085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5919
2.4464 1.1003 1.1003 1.7205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.35930092
-Hartree energ DENC = -3031.66525972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47836150
PAW double counting = 5971.55338793 -5910.14117792
entropy T*S EENTRO = 0.01451679
eigenvalues EBANDS = -583.54801501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31373431 eV
energy without entropy = -91.32825110 energy(sigma->0) = -91.31857324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8061776E-02 (-0.4660777E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0566234 magnetization
Broyden mixing:
rms(total) = 0.30641E-01 rms(broyden)= 0.30628E-01
rms(prec ) = 0.53032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6441
2.4746 2.4746 0.9480 1.1617 1.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.35930092
-Hartree energ DENC = -3041.72231436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87514032
PAW double counting = 5985.87764767 -5924.48200199
entropy T*S EENTRO = 0.01492042
eigenvalues EBANDS = -573.86351669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30567253 eV
energy without entropy = -91.32059295 energy(sigma->0) = -91.31064600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4390298E-02 (-0.1273768E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0636590 magnetization
Broyden mixing:
rms(total) = 0.13346E-01 rms(broyden)= 0.13338E-01
rms(prec ) = 0.29159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6589
2.8095 1.9271 1.9271 0.9526 1.1684 1.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.35930092
-Hartree energ DENC = -3042.76678439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77939926
PAW double counting = 5906.32488397 -5844.88262794
entropy T*S EENTRO = 0.01484248
eigenvalues EBANDS = -572.77422832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31006283 eV
energy without entropy = -91.32490531 energy(sigma->0) = -91.31501032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.3134120E-02 (-0.3062236E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0646712 magnetization
Broyden mixing:
rms(total) = 0.11779E-01 rms(broyden)= 0.11778E-01
rms(prec ) = 0.19830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7644
3.5219 2.5829 1.9400 1.0074 1.0074 1.1457 1.1457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.35930092
-Hartree energ DENC = -3045.72402370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87503509
PAW double counting = 5921.55742187 -5860.11120413
entropy T*S EENTRO = 0.01477735
eigenvalues EBANDS = -569.91965553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31319695 eV
energy without entropy = -91.32797430 energy(sigma->0) = -91.31812273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.3510179E-02 (-0.1332462E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0623907 magnetization
Broyden mixing:
rms(total) = 0.45495E-02 rms(broyden)= 0.45470E-02
rms(prec ) = 0.90545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8331
4.3393 2.5607 2.1157 1.2914 0.9395 1.0627 1.1778 1.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.35930092
-Hartree energ DENC = -3047.25732649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88688892
PAW double counting = 5921.27243233 -5859.82717676
entropy T*S EENTRO = 0.01484755
eigenvalues EBANDS = -568.40082479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31670713 eV
energy without entropy = -91.33155468 energy(sigma->0) = -91.32165631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2990880E-02 (-0.6569951E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0613426 magnetization
Broyden mixing:
rms(total) = 0.40913E-02 rms(broyden)= 0.40889E-02
rms(prec ) = 0.62841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9169
5.4017 2.6513 2.3959 1.4656 0.9138 1.1202 1.1202 1.0918 1.0918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.35930092
-Hartree energ DENC = -3047.99334737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90109353
PAW double counting = 5929.68959856 -5868.24642225
entropy T*S EENTRO = 0.01490066
eigenvalues EBANDS = -567.67997325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31969801 eV
energy without entropy = -91.33459867 energy(sigma->0) = -91.32466489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1896993E-02 (-0.2161024E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0607865 magnetization
Broyden mixing:
rms(total) = 0.42249E-02 rms(broyden)= 0.42244E-02
rms(prec ) = 0.56198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9802
6.2334 2.8457 2.3870 1.9297 1.1842 1.1842 0.9402 0.9402 1.0788 1.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.35930092
-Hartree energ DENC = -3048.26339029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90736648
PAW double counting = 5931.57976834 -5870.13852326
entropy T*S EENTRO = 0.01487275
eigenvalues EBANDS = -567.41614113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32159500 eV
energy without entropy = -91.33646775 energy(sigma->0) = -91.32655258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1108761E-02 (-0.4044269E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0624657 magnetization
Broyden mixing:
rms(total) = 0.19875E-02 rms(broyden)= 0.19846E-02
rms(prec ) = 0.27820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0003
6.8450 3.1856 2.5425 1.9921 1.1556 1.1556 1.2066 0.9509 0.9509 1.0090
1.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.35930092
-Hartree energ DENC = -3048.02609660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88835517
PAW double counting = 5922.63827278 -5861.19308205
entropy T*S EENTRO = 0.01484498
eigenvalues EBANDS = -567.63945016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32270376 eV
energy without entropy = -91.33754874 energy(sigma->0) = -91.32765209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4008849E-03 (-0.7146819E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0624466 magnetization
Broyden mixing:
rms(total) = 0.14718E-02 rms(broyden)= 0.14713E-02
rms(prec ) = 0.18645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0218
6.9920 3.5789 2.6607 2.2540 1.7246 1.0911 1.0911 1.0900 1.0900 0.9031
0.8932 0.8932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.35930092
-Hartree energ DENC = -3048.05213339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88954891
PAW double counting = 5923.74292137 -5862.29852597
entropy T*S EENTRO = 0.01486992
eigenvalues EBANDS = -567.61423759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32310465 eV
energy without entropy = -91.33797456 energy(sigma->0) = -91.32806128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2566456E-03 (-0.4415963E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0622138 magnetization
Broyden mixing:
rms(total) = 0.10571E-02 rms(broyden)= 0.10568E-02
rms(prec ) = 0.12850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0208
7.3177 4.0714 2.6537 2.3602 1.7942 1.1629 1.1629 1.0772 1.0772 0.9047
0.9047 0.8919 0.8919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.35930092
-Hartree energ DENC = -3048.03231301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88881709
PAW double counting = 5923.95183665 -5862.50766242
entropy T*S EENTRO = 0.01487406
eigenvalues EBANDS = -567.63336577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32336129 eV
energy without entropy = -91.33823535 energy(sigma->0) = -91.32831931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5303134E-04 (-0.5880458E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0620781 magnetization
Broyden mixing:
rms(total) = 0.50288E-03 rms(broyden)= 0.50276E-03
rms(prec ) = 0.64457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0307
7.5944 4.2529 2.6794 2.4062 1.7392 1.0360 1.0360 1.4531 1.1731 1.1731
1.0886 0.9470 0.9256 0.9256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.35930092
-Hartree energ DENC = -3048.03592272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88933546
PAW double counting = 5924.78045316 -5863.33659965
entropy T*S EENTRO = 0.01486848
eigenvalues EBANDS = -567.63000117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32341432 eV
energy without entropy = -91.33828280 energy(sigma->0) = -91.32837048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.4192304E-04 (-0.1127230E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0620941 magnetization
Broyden mixing:
rms(total) = 0.28148E-03 rms(broyden)= 0.28088E-03
rms(prec ) = 0.37178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0201
7.8102 4.5715 2.7132 2.4370 1.8250 1.8250 1.0144 1.0144 1.1555 1.1555
1.0484 1.0484 0.8997 0.8918 0.8918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.35930092
-Hartree energ DENC = -3048.03247809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88926385
PAW double counting = 5925.03295004 -5863.58907562
entropy T*S EENTRO = 0.01486147
eigenvalues EBANDS = -567.63343000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32345625 eV
energy without entropy = -91.33831771 energy(sigma->0) = -91.32841007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1275228E-04 (-0.2617840E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0620712 magnetization
Broyden mixing:
rms(total) = 0.28747E-03 rms(broyden)= 0.28744E-03
rms(prec ) = 0.36120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9892
7.8990 4.6698 2.7557 2.5389 1.9259 1.9259 1.0363 1.0363 1.1435 1.1435
1.0314 1.0314 0.9337 0.9337 0.9111 0.9111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.35930092
-Hartree energ DENC = -3048.03742182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88959876
PAW double counting = 5925.36903971 -5863.92532032
entropy T*S EENTRO = 0.01486380
eigenvalues EBANDS = -567.62868123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32346900 eV
energy without entropy = -91.33833280 energy(sigma->0) = -91.32842360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.5143298E-05 (-0.8277239E-07)
number of electron 49.9999996 magnetization
augmentation part 2.0620712 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.35930092
-Hartree energ DENC = -3048.03672611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88955597
PAW double counting = 5925.42374270 -5863.98005015
entropy T*S EENTRO = 0.01486498
eigenvalues EBANDS = -567.62931364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32347414 eV
energy without entropy = -91.33833912 energy(sigma->0) = -91.32842913
--------------------------------------------------------------------------------------------------------
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 -79.6955 2 -79.7297 3 -79.7385 4 -79.8000 5 -93.1413
6 -93.1455 7 -93.1656 8 -93.1435 9 -39.6986 10 -39.6608
11 -39.7024 12 -39.6478 13 -39.6902 14 -39.7029 15 -40.4450
16 -39.6595 17 -39.6694 18 -40.4610
E-fermi : -5.7273 XC(G=0): -2.5921 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3575 2.00000
2 -23.8321 2.00000
3 -23.8161 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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-16.764 20.571 0.047 0.025 -0.004 -0.060 -0.032 0.005
-0.037 0.047 -10.247 0.012 -0.038 12.657 -0.016 0.051
-0.020 0.025 0.012 -10.251 0.062 -0.016 12.663 -0.082
0.003 -0.004 -0.038 0.062 -10.351 0.051 -0.082 12.797
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total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.128 0.069 -0.011 0.052 0.028 -0.004
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0.128 0.121 2.258 -0.027 0.074 0.275 -0.017 0.052
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-0.004 -0.002 0.052 -0.084 0.419 0.015 -0.024 0.079
------------------------ 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 152.63906 1205.81314 -277.09498 -32.36248 -49.00241 -731.32050
Hartree 843.22782 1661.55257 543.25060 -34.34817 -33.29077 -473.30428
E(xc) -204.60163 -204.08732 -204.93215 0.07373 -0.08172 -0.65818
Local -1573.09294 -3426.16358 -856.03975 70.53435 79.21892 1179.21780
n-local 14.65716 14.62311 15.29359 -0.47731 0.35220 1.03053
augment 7.61077 6.94264 7.94087 -0.05022 0.05259 0.77393
Kinetic 749.44499 731.25672 761.60046 -3.60777 2.51578 23.75846
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5817239 -2.5296563 -2.4483007 -0.2378749 -0.2354085 -0.5022310
in kB -4.1363795 -4.0529580 -3.9226118 -0.3811178 -0.3771662 -0.8046631
external PRESSURE = -4.0373164 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
-----------------------------------------------------------------------------------------------
-.331E+02 0.183E+03 0.641E+02 0.342E+02 -.198E+03 -.723E+02 -.108E+01 0.153E+02 0.813E+01 0.729E-04 -.630E-04 0.871E-04
-.139E+03 -.475E+02 0.158E+03 0.146E+03 0.501E+02 -.176E+03 -.668E+01 -.259E+01 0.178E+02 0.201E-03 0.261E-03 -.641E-03
0.805E+02 0.649E+02 -.196E+03 -.778E+02 -.717E+02 0.217E+03 -.278E+01 0.681E+01 -.209E+02 0.163E-04 -.537E-04 0.793E-03
0.895E+02 -.149E+03 0.141E+02 -.102E+03 0.157E+03 -.222E+02 0.121E+02 -.825E+01 0.813E+01 0.255E-04 0.190E-03 0.103E-03
0.117E+03 0.140E+03 -.903E+01 -.120E+03 -.142E+03 0.868E+01 0.256E+01 0.229E+01 0.328E+00 -.456E-03 0.365E-03 0.749E-03
-.164E+03 0.825E+02 0.377E+02 0.168E+03 -.839E+02 -.374E+02 -.365E+01 0.127E+01 -.180E+00 0.275E-03 0.948E-03 -.370E-03
0.105E+03 -.907E+02 -.134E+03 -.107E+03 0.925E+02 0.136E+03 0.155E+01 -.178E+01 -.208E+01 0.101E-03 -.509E-03 0.194E-03
-.737E+02 -.156E+03 0.604E+02 0.747E+02 0.159E+03 -.612E+02 -.821E+00 -.318E+01 0.652E+00 0.277E-03 -.565E-03 -.251E-03
0.108E+02 0.423E+02 -.274E+02 -.109E+02 -.450E+02 0.292E+02 0.595E-01 0.271E+01 -.175E+01 -.459E-04 -.552E-04 0.790E-04
0.452E+02 0.142E+02 0.281E+02 -.476E+02 -.141E+02 -.301E+02 0.242E+01 -.776E-01 0.203E+01 -.690E-04 0.370E-05 0.222E-04
-.296E+02 0.265E+02 0.390E+02 0.308E+02 -.280E+02 -.416E+02 -.119E+01 0.155E+01 0.258E+01 0.457E-04 0.128E-04 -.936E-04
-.448E+02 0.934E+01 -.295E+02 0.469E+02 -.936E+01 0.319E+02 -.205E+01 -.203E-01 -.242E+01 0.552E-04 0.571E-04 0.431E-04
0.508E+02 -.170E+02 -.944E+01 -.539E+02 0.177E+02 0.919E+01 0.310E+01 -.687E+00 0.278E+00 -.274E-04 -.198E-04 0.652E-04
-.693E+01 -.238E+02 -.488E+02 0.819E+01 0.250E+02 0.515E+02 -.127E+01 -.120E+01 -.267E+01 0.158E-04 0.519E-05 0.609E-04
-.266E+01 -.215E+02 0.153E+02 0.587E+01 0.255E+02 -.171E+02 -.309E+01 -.373E+01 0.173E+01 0.327E-04 -.145E-05 0.310E-04
0.441E+01 -.313E+02 0.438E+02 -.529E+01 0.329E+02 -.465E+02 0.939E+00 -.161E+01 0.266E+01 0.362E-04 0.131E-04 -.586E-04
-.375E+02 -.347E+02 -.181E+02 0.396E+02 0.363E+02 0.198E+02 -.207E+01 -.164E+01 -.171E+01 -.905E-05 0.476E-06 0.297E-05
0.269E+02 -.358E+00 0.881E+00 -.302E+02 -.354E+01 0.926E+00 0.312E+01 0.376E+01 -.172E+01 0.496E-04 0.252E-04 0.342E-04
-----------------------------------------------------------------------------------------------
-.122E+01 -.893E+01 -.109E+02 -.355E-13 0.524E-13 0.377E-13 0.121E+01 0.893E+01 0.109E+02 0.597E-03 0.615E-03 0.851E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70945 2.23456 4.91766 0.103732 0.087662 -0.068517
5.75877 4.59929 4.05376 -0.042466 -0.002534 0.012919
3.22745 3.49487 6.79566 -0.022470 -0.011180 -0.035785
3.75459 5.77720 5.43410 -0.116298 -0.080660 0.041852
3.30767 2.20661 5.77059 0.019248 -0.035660 -0.027665
6.07389 3.04128 4.47032 -0.094307 -0.102640 0.055562
3.01510 5.12612 6.74211 -0.110958 0.030543 0.151674
5.09548 6.02609 4.53121 0.164947 0.066591 -0.130094
3.28026 0.96446 6.57878 0.009021 -0.004375 0.067947
2.16637 2.25217 4.81375 0.008565 0.025746 -0.014641
6.62223 2.33701 3.28792 0.023084 0.027701 -0.056310
7.03218 3.05034 5.60724 0.034106 -0.032324 0.058565
1.56768 5.44457 6.61440 -0.001957 -0.019122 0.021444
3.60639 5.68487 7.98666 -0.003954 -0.003777 0.012372
3.28685 8.73363 4.40117 0.116449 0.246910 -0.088114
4.67604 6.75836 3.31427 0.061490 -0.007370 -0.056394
6.08124 6.79951 5.34173 0.020774 -0.050865 -0.034411
2.83921 8.19423 4.64925 -0.169006 -0.134649 0.089596
-----------------------------------------------------------------------------------
total drift: -0.006595 -0.003149 0.004078
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3234741413 eV
energy without entropy= -91.3383391198 energy(sigma->0) = -91.32842913
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.215
2 1.236 2.973 0.005 4.214
3 1.239 2.967 0.005 4.211
4 1.235 2.983 0.005 4.223
5 0.673 0.957 0.305 1.935
6 0.672 0.955 0.306 1.933
7 0.673 0.960 0.308 1.941
8 0.673 0.959 0.309 1.942
9 0.153 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 0.153 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 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.338
User time (sec): 157.594
System time (sec): 0.744
Elapsed time (sec): 158.541
Maximum memory used (kb): 890352.
Average memory used (kb): N/A
Minor page faults: 149509
Major page faults: 0
Voluntary context switches: 2402