iterations/neb0_image09_iter252_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 08:16:06
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.214 0.495- 6 1.64 5 1.64
2 0.570 0.451 0.407- 8 1.64 6 1.64
3 0.323 0.350 0.675- 7 1.64 5 1.65
4 0.375 0.580 0.542- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.295 0.446- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.513 0.672- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.512 0.597 0.453- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.334 0.098 0.672- 5 1.48
10 0.219 0.210 0.486- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.706 0.294 0.557- 6 1.49
13 0.156 0.544 0.659- 7 1.49
14 0.359 0.567 0.798- 7 1.49
15 0.315 0.916 0.434- 18 0.75
16 0.475 0.673 0.330- 8 1.49
17 0.615 0.667 0.534- 8 1.49
18 0.278 0.859 0.466- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472476980 0.214248470 0.494527800
0.570382910 0.450557850 0.406519410
0.322823630 0.350133580 0.674803010
0.375016370 0.580149020 0.542104130
0.333311980 0.214857230 0.581623920
0.606665910 0.295227170 0.445889180
0.300673560 0.513094810 0.672089110
0.511905800 0.596977680 0.452521610
0.334104440 0.097522550 0.672359110
0.219101900 0.210283340 0.486190460
0.658902880 0.228506210 0.324153580
0.706155150 0.294383860 0.556812790
0.155881920 0.544400330 0.659401130
0.359052210 0.567086710 0.797868770
0.314841180 0.916413190 0.434340800
0.475214750 0.672645770 0.330022200
0.615125160 0.667249980 0.534080140
0.278449400 0.858780190 0.465750500
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)
0.47247698 0.21424847 0.49452780
0.57038291 0.45055785 0.40651941
0.32282363 0.35013358 0.67480301
0.37501637 0.58014902 0.54210413
0.33331198 0.21485723 0.58162392
0.60666591 0.29522717 0.44588918
0.30067356 0.51309481 0.67208911
0.51190580 0.59697768 0.45252161
0.33410444 0.09752255 0.67235911
0.21910190 0.21028334 0.48619046
0.65890288 0.22850621 0.32415358
0.70615515 0.29438386 0.55681279
0.15588192 0.54440033 0.65940113
0.35905221 0.56708671 0.79786877
0.31484118 0.91641319 0.43434080
0.47521475 0.67264577 0.33002220
0.61512516 0.66724998 0.53408014
0.27844940 0.85878019 0.46575050
position of ions in cartesian coordinates (Angst):
4.72476980 2.14248470 4.94527800
5.70382910 4.50557850 4.06519410
3.22823630 3.50133580 6.74803010
3.75016370 5.80149020 5.42104130
3.33311980 2.14857230 5.81623920
6.06665910 2.95227170 4.45889180
3.00673560 5.13094810 6.72089110
5.11905800 5.96977680 4.52521610
3.34104440 0.97522550 6.72359110
2.19101900 2.10283340 4.86190460
6.58902880 2.28506210 3.24153580
7.06155150 2.94383860 5.56812790
1.55881920 5.44400330 6.59401130
3.59052210 5.67086710 7.97868770
3.14841180 9.16413190 4.34340800
4.75214750 6.72645770 3.30022200
6.15125160 6.67249980 5.34080140
2.78449400 8.58780190 4.65750500
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1350
Maximum index for augmentation-charges 4065 (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) : 0.3742204E+03 (-0.1428222E+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 = 1068.77077412
-Hartree energ DENC = -2859.92086592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05940481
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02032692
eigenvalues EBANDS = -267.43407568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.22038223 eV
energy without entropy = 374.20005531 energy(sigma->0) = 374.21360659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3709057E+03 (-0.3582732E+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 = 1068.77077412
-Hartree energ DENC = -2859.92086592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05940481
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145517
eigenvalues EBANDS = -638.32090402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31468214 eV
energy without entropy = 3.31322697 energy(sigma->0) = 3.31419708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000801E+03 (-0.9975169E+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 = 1068.77077412
-Hartree energ DENC = -2859.92086592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05940481
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01428292
eigenvalues EBANDS = -738.41383445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76542054 eV
energy without entropy = -96.77970346 energy(sigma->0) = -96.77018151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4520960E+01 (-0.4510456E+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 = 1068.77077412
-Hartree energ DENC = -2859.92086592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05940481
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01761722
eigenvalues EBANDS = -742.93812924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28638103 eV
energy without entropy = -101.30399825 energy(sigma->0) = -101.29225343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8851265E-01 (-0.8847499E-01)
number of electron 49.9999934 magnetization
augmentation part 2.7034220 magnetization
Broyden mixing:
rms(total) = 0.22731E+01 rms(broyden)= 0.22722E+01
rms(prec ) = 0.27766E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.77077412
-Hartree energ DENC = -2859.92086592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05940481
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01727521
eigenvalues EBANDS = -743.02629988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37489368 eV
energy without entropy = -101.39216889 energy(sigma->0) = -101.38065209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8691851E+01 (-0.3100566E+01)
number of electron 49.9999941 magnetization
augmentation part 2.1343595 magnetization
Broyden mixing:
rms(total) = 0.11914E+01 rms(broyden)= 0.11910E+01
rms(prec ) = 0.13237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
1.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.77077412
-Hartree energ DENC = -2962.07435725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90932633
PAW double counting = 3159.79190727 -3098.18935748
entropy T*S EENTRO = 0.01781159
eigenvalues EBANDS = -637.54429839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68304262 eV
energy without entropy = -92.70085421 energy(sigma->0) = -92.68897982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8712092E+00 (-0.1721411E+00)
number of electron 49.9999942 magnetization
augmentation part 2.0484546 magnetization
Broyden mixing:
rms(total) = 0.47958E+00 rms(broyden)= 0.47951E+00
rms(prec ) = 0.58313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.1136 1.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.77077412
-Hartree energ DENC = -2988.51927081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09804739
PAW double counting = 4880.59202348 -4819.11627537
entropy T*S EENTRO = 0.01561200
eigenvalues EBANDS = -612.28789543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81183343 eV
energy without entropy = -91.82744543 energy(sigma->0) = -91.81703743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3760416E+00 (-0.5418683E-01)
number of electron 49.9999943 magnetization
augmentation part 2.0669862 magnetization
Broyden mixing:
rms(total) = 0.16260E+00 rms(broyden)= 0.16259E+00
rms(prec ) = 0.22133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1950 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.77077412
-Hartree energ DENC = -3004.12898841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40511184
PAW double counting = 5653.36953349 -5591.90710270
entropy T*S EENTRO = 0.01421378
eigenvalues EBANDS = -597.59448515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43579182 eV
energy without entropy = -91.45000560 energy(sigma->0) = -91.44052975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8088336E-01 (-0.1326835E-01)
number of electron 49.9999943 magnetization
augmentation part 2.0694223 magnetization
Broyden mixing:
rms(total) = 0.42235E-01 rms(broyden)= 0.42214E-01
rms(prec ) = 0.84878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5751
2.4288 1.0978 1.0978 1.6761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.77077412
-Hartree energ DENC = -3019.81404142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40867193
PAW double counting = 5955.39112600 -5893.98137015
entropy T*S EENTRO = 0.01419290
eigenvalues EBANDS = -582.77941304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35490847 eV
energy without entropy = -91.36910137 energy(sigma->0) = -91.35963944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8044779E-02 (-0.4438497E-02)
number of electron 49.9999943 magnetization
augmentation part 2.0586909 magnetization
Broyden mixing:
rms(total) = 0.30117E-01 rms(broyden)= 0.30105E-01
rms(prec ) = 0.52912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6423
2.4732 2.4732 0.9465 1.1594 1.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.77077412
-Hartree energ DENC = -3029.59827046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79361548
PAW double counting = 5967.76729228 -5906.37295566
entropy T*S EENTRO = 0.01456808
eigenvalues EBANDS = -573.35703872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34686369 eV
energy without entropy = -91.36143177 energy(sigma->0) = -91.35171972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4396191E-02 (-0.1218610E-02)
number of electron 49.9999943 magnetization
augmentation part 2.0657370 magnetization
Broyden mixing:
rms(total) = 0.13332E-01 rms(broyden)= 0.13324E-01
rms(prec ) = 0.29213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6537
2.7968 1.9268 1.9268 0.9487 1.1614 1.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.77077412
-Hartree energ DENC = -3030.82309888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70646241
PAW double counting = 5891.37223740 -5829.93189135
entropy T*S EENTRO = 0.01450177
eigenvalues EBANDS = -572.09539654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35125988 eV
energy without entropy = -91.36576165 energy(sigma->0) = -91.35609380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3174713E-02 (-0.2798724E-03)
number of electron 49.9999943 magnetization
augmentation part 2.0662233 magnetization
Broyden mixing:
rms(total) = 0.10723E-01 rms(broyden)= 0.10722E-01
rms(prec ) = 0.18962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7744
3.5805 2.5360 2.0324 1.1496 1.1496 0.9863 0.9863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.77077412
-Hartree energ DENC = -3033.81979741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80395883
PAW double counting = 5906.30748438 -5844.86393139
entropy T*S EENTRO = 0.01447233
eigenvalues EBANDS = -569.20254664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35443459 eV
energy without entropy = -91.36890692 energy(sigma->0) = -91.35925870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3518951E-02 (-0.1387767E-03)
number of electron 49.9999943 magnetization
augmentation part 2.0640302 magnetization
Broyden mixing:
rms(total) = 0.42649E-02 rms(broyden)= 0.42622E-02
rms(prec ) = 0.87550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8529
4.2933 2.5316 2.1707 1.4983 0.9495 1.0500 1.1650 1.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.77077412
-Hartree energ DENC = -3035.42517258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81904603
PAW double counting = 5905.95199011 -5844.50921740
entropy T*S EENTRO = 0.01452188
eigenvalues EBANDS = -567.61504689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35795354 eV
energy without entropy = -91.37247542 energy(sigma->0) = -91.36279417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3459796E-02 (-0.7128097E-04)
number of electron 49.9999943 magnetization
augmentation part 2.0635821 magnetization
Broyden mixing:
rms(total) = 0.34730E-02 rms(broyden)= 0.34705E-02
rms(prec ) = 0.55977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8957
5.4053 2.6574 2.2752 1.4877 0.9251 1.0901 1.0901 1.0653 1.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.77077412
-Hartree energ DENC = -3036.03948305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82380906
PAW double counting = 5911.65925733 -5850.21779290
entropy T*S EENTRO = 0.01455848
eigenvalues EBANDS = -567.00768756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36141334 eV
energy without entropy = -91.37597181 energy(sigma->0) = -91.36626616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1084594E-02 (-0.1164963E-04)
number of electron 49.9999943 magnetization
augmentation part 2.0631948 magnetization
Broyden mixing:
rms(total) = 0.32304E-02 rms(broyden)= 0.32300E-02
rms(prec ) = 0.46835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9721
6.0864 2.7693 2.3038 1.9404 0.9581 0.9581 1.1304 1.1304 1.2219 1.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.77077412
-Hartree energ DENC = -3036.18925019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82723618
PAW double counting = 5912.68490603 -5851.24453405
entropy T*S EENTRO = 0.01454288
eigenvalues EBANDS = -566.86132409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36249793 eV
energy without entropy = -91.37704081 energy(sigma->0) = -91.36734556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1494050E-02 (-0.3896721E-04)
number of electron 49.9999943 magnetization
augmentation part 2.0643172 magnetization
Broyden mixing:
rms(total) = 0.21198E-02 rms(broyden)= 0.21170E-02
rms(prec ) = 0.29385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0109
6.8612 3.2006 2.5441 1.9782 1.1578 1.1578 0.9522 0.9522 1.1969 1.0591
1.0591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.77077412
-Hartree energ DENC = -3036.06698009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81445596
PAW double counting = 5906.72591960 -5845.28289942
entropy T*S EENTRO = 0.01451248
eigenvalues EBANDS = -566.97492582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36399198 eV
energy without entropy = -91.37850446 energy(sigma->0) = -91.36882948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3209747E-03 (-0.6907346E-05)
number of electron 49.9999943 magnetization
augmentation part 2.0642300 magnetization
Broyden mixing:
rms(total) = 0.11427E-02 rms(broyden)= 0.11423E-02
rms(prec ) = 0.15484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9880
7.0276 3.3863 2.5786 2.1637 1.5574 1.0637 1.0637 1.1344 1.1344 0.9296
0.9296 0.8875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.77077412
-Hartree energ DENC = -3036.09048469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81528278
PAW double counting = 5908.26709072 -5846.82485487
entropy T*S EENTRO = 0.01452938
eigenvalues EBANDS = -566.95180158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36431296 eV
energy without entropy = -91.37884233 energy(sigma->0) = -91.36915608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.2449751E-03 (-0.3862278E-05)
number of electron 49.9999943 magnetization
augmentation part 2.0642004 magnetization
Broyden mixing:
rms(total) = 0.93653E-03 rms(broyden)= 0.93612E-03
rms(prec ) = 0.11766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0343
7.2926 4.0834 2.5410 2.4866 1.7892 1.1600 1.1600 1.0831 1.0831 0.9194
0.9194 0.9640 0.9640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.77077412
-Hartree energ DENC = -3036.04987988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81325343
PAW double counting = 5907.32760049 -5845.88505631
entropy T*S EENTRO = 0.01453248
eigenvalues EBANDS = -566.99093344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36455793 eV
energy without entropy = -91.37909041 energy(sigma->0) = -91.36940209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1003761E-03 (-0.1113073E-05)
number of electron 49.9999943 magnetization
augmentation part 2.0640344 magnetization
Broyden mixing:
rms(total) = 0.42684E-03 rms(broyden)= 0.42667E-03
rms(prec ) = 0.56971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0386
7.6047 4.3996 2.7279 2.4268 1.9034 1.0240 1.0240 1.1686 1.1686 1.0857
1.0857 0.9455 0.9879 0.9879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.77077412
-Hartree energ DENC = -3036.05847110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81416087
PAW double counting = 5908.26728896 -5846.82515422
entropy T*S EENTRO = 0.01453383
eigenvalues EBANDS = -566.98294197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36465831 eV
energy without entropy = -91.37919214 energy(sigma->0) = -91.36950292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3393227E-04 (-0.7426340E-06)
number of electron 49.9999943 magnetization
augmentation part 2.0639229 magnetization
Broyden mixing:
rms(total) = 0.19586E-03 rms(broyden)= 0.19546E-03
rms(prec ) = 0.27476E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0358
7.7652 4.5799 2.6634 2.6634 1.8730 1.6669 1.0104 1.0104 1.1765 1.1765
1.1181 1.1181 0.9110 0.9110 0.8936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.77077412
-Hartree energ DENC = -3036.06474035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81481687
PAW double counting = 5908.49170488 -5847.04966728
entropy T*S EENTRO = 0.01452988
eigenvalues EBANDS = -566.97726153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36469224 eV
energy without entropy = -91.37922212 energy(sigma->0) = -91.36953553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1809592E-04 (-0.4087582E-06)
number of electron 49.9999943 magnetization
augmentation part 2.0639550 magnetization
Broyden mixing:
rms(total) = 0.27334E-03 rms(broyden)= 0.27326E-03
rms(prec ) = 0.34293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0216
7.8860 4.7487 2.7341 2.7341 2.0673 1.7406 1.0297 1.0297 1.2075 1.2075
1.0989 1.0989 0.9270 0.8925 0.9719 0.9719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.77077412
-Hartree energ DENC = -3036.05670783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81435699
PAW double counting = 5908.32498324 -5846.88282200
entropy T*S EENTRO = 0.01452833
eigenvalues EBANDS = -566.98497437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36471034 eV
energy without entropy = -91.37923867 energy(sigma->0) = -91.36955311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3120269E-05 (-0.6788875E-07)
number of electron 49.9999943 magnetization
augmentation part 2.0639550 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.77077412
-Hartree energ DENC = -3036.05772059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81441287
PAW double counting = 5908.33706326 -5846.89490564
entropy T*S EENTRO = 0.01452925
eigenvalues EBANDS = -566.98401792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36471346 eV
energy without entropy = -91.37924271 energy(sigma->0) = -91.36955654
--------------------------------------------------------------------------------------------------------
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 -79.7006 2 -79.7244 3 -79.7301 4 -79.7481 5 -93.1377
6 -93.1435 7 -93.1589 8 -93.1606 9 -39.6746 10 -39.6565
11 -39.6934 12 -39.6464 13 -39.6921 14 -39.6904 15 -40.4193
16 -39.6791 17 -39.6656 18 -40.4213
E-fermi : -5.7146 XC(G=0): -2.6025 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3290 2.00000
2 -23.8059 2.00000
3 -23.8005 2.00000
4 -23.2536 2.00000
5 -14.3163 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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-16.765 20.572 0.049 0.024 -0.003 -0.062 -0.030 0.004
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-0.019 0.024 0.012 -10.254 0.064 -0.016 12.666 -0.086
0.002 -0.003 -0.037 0.064 -10.350 0.049 -0.086 12.795
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0.023 -0.030 -0.016 12.666 -0.086 0.022 -15.566 0.116
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total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.137 0.064 -0.008 0.055 0.026 -0.003
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0.137 0.126 2.261 -0.029 0.073 0.276 -0.018 0.050
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-0.003 -0.002 0.050 -0.087 0.417 0.014 -0.025 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 130.65635 1239.39543 -301.28313 -38.41594 -36.79557 -731.11220
Hartree 827.05207 1684.66356 524.34204 -33.87432 -23.50671 -472.27195
E(xc) -204.57214 -203.96082 -204.85572 0.05738 -0.07883 -0.65556
Local -1536.32546 -3480.78036 -813.45370 74.65828 57.15307 1177.95880
n-local 14.87383 13.89613 15.36006 -0.47649 0.21335 0.97607
augment 7.63308 6.97533 7.98569 0.00947 0.05370 0.78776
Kinetic 750.23588 729.46512 761.37991 -1.89193 2.95983 24.03123
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9133364 -2.8125508 -2.9917912 0.0664467 -0.0011590 -0.2858492
in kB -4.6676815 -4.5062052 -4.7933800 0.1064594 -0.0018570 -0.4579811
external PRESSURE = -4.6557556 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
-----------------------------------------------------------------------------------------------
-.348E+02 0.183E+03 0.575E+02 0.357E+02 -.199E+03 -.651E+02 -.922E+00 0.159E+02 0.759E+01 0.287E-04 0.315E-03 0.321E-03
-.129E+03 -.446E+02 0.157E+03 0.134E+03 0.463E+02 -.175E+03 -.422E+01 -.160E+01 0.171E+02 0.183E-03 0.187E-03 -.447E-03
0.838E+02 0.566E+02 -.187E+03 -.814E+02 -.622E+02 0.206E+03 -.242E+01 0.557E+01 -.188E+02 -.739E-04 -.419E-04 0.655E-03
0.891E+02 -.159E+03 0.179E+02 -.101E+03 0.169E+03 -.262E+02 0.124E+02 -.993E+01 0.830E+01 -.808E-04 0.276E-03 0.185E-04
0.114E+03 0.138E+03 -.186E+02 -.117E+03 -.141E+03 0.184E+02 0.253E+01 0.243E+01 0.154E+00 -.903E-03 0.370E-03 0.944E-03
-.166E+03 0.808E+02 0.416E+02 0.169E+03 -.821E+02 -.415E+02 -.326E+01 0.135E+01 -.685E-01 0.729E-03 0.966E-03 -.422E-03
0.106E+03 -.911E+02 -.132E+03 -.107E+03 0.929E+02 0.134E+03 0.162E+01 -.177E+01 -.212E+01 0.169E-03 -.318E-03 -.897E-05
-.768E+02 -.154E+03 0.607E+02 0.783E+02 0.157E+03 -.613E+02 -.152E+01 -.301E+01 0.585E+00 -.499E-04 -.342E-03 -.527E-04
0.931E+01 0.408E+02 -.313E+02 -.929E+01 -.433E+02 0.333E+02 -.195E-01 0.255E+01 -.197E+01 -.651E-04 -.495E-04 0.866E-04
0.451E+02 0.154E+02 0.269E+02 -.475E+02 -.155E+02 -.290E+02 0.242E+01 0.110E+00 0.203E+01 -.896E-04 0.383E-05 0.284E-04
-.289E+02 0.255E+02 0.401E+02 0.300E+02 -.270E+02 -.428E+02 -.113E+01 0.145E+01 0.265E+01 0.654E-04 0.879E-05 -.898E-04
-.453E+02 0.943E+01 -.281E+02 0.474E+02 -.944E+01 0.305E+02 -.211E+01 0.276E-01 -.234E+01 0.777E-04 0.483E-04 0.421E-04
0.506E+02 -.169E+02 -.908E+01 -.537E+02 0.176E+02 0.882E+01 0.310E+01 -.676E+00 0.279E+00 -.127E-04 -.821E-05 0.456E-04
-.662E+01 -.234E+02 -.488E+02 0.786E+01 0.246E+02 0.515E+02 -.125E+01 -.115E+01 -.269E+01 0.114E-04 0.112E-04 0.454E-04
-.158E+00 -.131E+02 0.178E+02 0.262E+01 0.170E+02 -.199E+02 -.245E+01 -.386E+01 0.213E+01 0.683E-05 -.536E-04 0.311E-04
0.292E+01 -.317E+02 0.431E+02 -.368E+01 0.333E+02 -.457E+02 0.808E+00 -.164E+01 0.265E+01 0.124E-04 0.164E-04 -.341E-04
-.388E+02 -.331E+02 -.182E+02 0.410E+02 0.346E+02 0.199E+02 -.218E+01 -.149E+01 -.172E+01 -.235E-04 0.133E-05 0.394E-05
0.223E+02 0.836E+01 -.166E+01 -.248E+02 -.123E+02 0.378E+01 0.246E+01 0.390E+01 -.211E+01 0.493E-04 0.768E-05 0.192E-04
-----------------------------------------------------------------------------------------------
-.384E+01 -.816E+01 -.116E+02 -.568E-13 0.302E-13 -.608E-13 0.383E+01 0.814E+01 0.116E+02 0.342E-04 0.140E-02 0.119E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72477 2.14248 4.94528 -0.006448 -0.032492 -0.011963
5.70383 4.50558 4.06519 0.007980 0.019608 -0.005705
3.22824 3.50134 6.74803 -0.013133 0.001965 -0.008233
3.75016 5.80149 5.42104 0.044084 0.020309 -0.047405
3.33312 2.14857 5.81624 -0.003520 -0.005330 0.014172
6.06666 2.95227 4.45889 -0.011386 0.000657 0.005220
3.00674 5.13095 6.72089 -0.035468 -0.007016 0.056334
5.11906 5.96978 4.52522 -0.008903 0.023604 -0.007151
3.34104 0.97523 6.72359 0.003508 0.000524 0.026855
2.19102 2.10283 4.86190 -0.014704 0.007886 -0.001552
6.58903 2.28506 3.24154 -0.001118 -0.005791 -0.013772
7.06155 2.94384 5.56813 0.015760 0.016174 0.000722
1.55882 5.44400 6.59401 -0.008870 -0.014265 0.018722
3.59052 5.67087 7.97869 -0.006041 0.001724 -0.012622
3.14841 9.16413 4.34341 0.009016 0.023465 -0.026223
4.75215 6.72646 3.30022 0.047392 -0.030268 0.024352
6.15125 6.67250 5.34080 -0.006960 -0.005961 -0.021273
2.78449 8.58780 4.65750 -0.011189 -0.014794 0.009522
-----------------------------------------------------------------------------------
total drift: -0.016184 -0.016456 0.021806
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3647134569 eV
energy without entropy= -91.3792427111 energy(sigma->0) = -91.36955654
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.218
2 1.235 2.976 0.005 4.216
3 1.237 2.971 0.005 4.213
4 1.236 2.976 0.005 4.216
5 0.673 0.956 0.306 1.935
6 0.671 0.957 0.308 1.936
7 0.673 0.957 0.307 1.937
8 0.672 0.954 0.306 1.932
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 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 158.983
User time (sec): 158.223
System time (sec): 0.760
Elapsed time (sec): 159.146
Maximum memory used (kb): 896620.
Average memory used (kb): N/A
Minor page faults: 102241
Major page faults: 0
Voluntary context switches: 2285