iterations/neb0_image03_iter238_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 07:36:25
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 0.456 0.267 0.490- 5 1.64 6 1.64
2 0.534 0.495 0.368- 6 1.64 8 1.65
3 0.304 0.352 0.699- 5 1.64 7 1.64
4 0.312 0.618 0.632- 18 0.97 7 1.66
5 0.324 0.239 0.582- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.583 0.351 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.256 0.504 0.738- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.565 0.657 0.361- 16 1.49 15 1.49 17 1.49 2 1.65
9 0.341 0.108 0.649- 5 1.48
10 0.207 0.240 0.490- 5 1.49
11 0.643 0.270 0.320- 6 1.49
12 0.683 0.376 0.538- 6 1.49
13 0.107 0.508 0.740- 7 1.49
14 0.317 0.537 0.869- 7 1.48
15 0.436 0.724 0.328- 8 1.49
16 0.665 0.685 0.255- 8 1.49
17 0.618 0.708 0.491- 8 1.49
18 0.261 0.634 0.551- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.455958130 0.267412210 0.489960250
0.534328290 0.494801300 0.368250360
0.303824450 0.352121040 0.698857010
0.312002220 0.618408850 0.631739220
0.323504300 0.238727600 0.581800640
0.583393750 0.350777020 0.429830960
0.255825210 0.504137050 0.738128260
0.564742340 0.656956660 0.361390980
0.340983950 0.107635870 0.648744220
0.206575210 0.239678720 0.489911120
0.642731140 0.269522250 0.319882170
0.683119700 0.375987130 0.538306240
0.106956180 0.508079880 0.739506540
0.316757440 0.536865230 0.869237160
0.435667440 0.724134340 0.327887860
0.665209380 0.684909010 0.255093320
0.617806880 0.708063850 0.491278580
0.260700180 0.634300050 0.551252750
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)
0.45595813 0.26741221 0.48996025
0.53432829 0.49480130 0.36825036
0.30382445 0.35212104 0.69885701
0.31200222 0.61840885 0.63173922
0.32350430 0.23872760 0.58180064
0.58339375 0.35077702 0.42983096
0.25582521 0.50413705 0.73812826
0.56474234 0.65695666 0.36139098
0.34098395 0.10763587 0.64874422
0.20657521 0.23967872 0.48991112
0.64273114 0.26952225 0.31988217
0.68311970 0.37598713 0.53830624
0.10695618 0.50807988 0.73950654
0.31675744 0.53686523 0.86923716
0.43566744 0.72413434 0.32788786
0.66520938 0.68490901 0.25509332
0.61780688 0.70806385 0.49127858
0.26070018 0.63430005 0.55125275
position of ions in cartesian coordinates (Angst):
4.55958130 2.67412210 4.89960250
5.34328290 4.94801300 3.68250360
3.03824450 3.52121040 6.98857010
3.12002220 6.18408850 6.31739220
3.23504300 2.38727600 5.81800640
5.83393750 3.50777020 4.29830960
2.55825210 5.04137050 7.38128260
5.64742340 6.56956660 3.61390980
3.40983950 1.07635870 6.48744220
2.06575210 2.39678720 4.89911120
6.42731140 2.69522250 3.19882170
6.83119700 3.75987130 5.38306240
1.06956180 5.08079880 7.39506540
3.16757440 5.36865230 8.69237160
4.35667440 7.24134340 3.27887860
6.65209380 6.84909010 2.55093320
6.17806880 7.08063850 4.91278580
2.60700180 6.34300050 5.51252750
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4062 (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 : 632
total energy-change (2. order) : 0.3633339E+03 (-0.1432522E+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 = 846.32291341
-Hartree energ DENC = -2640.88266477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78732528
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01069720
eigenvalues EBANDS = -274.62923861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.33385051 eV
energy without entropy = 363.32315331 energy(sigma->0) = 363.33028478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3628804E+03 (-0.3522727E+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 = 846.32291341
-Hartree energ DENC = -2640.88266477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78732528
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00231988
eigenvalues EBANDS = -637.50130403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.45340777 eV
energy without entropy = 0.45108789 energy(sigma->0) = 0.45263447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9649083E+02 (-0.9618038E+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 = 846.32291341
-Hartree energ DENC = -2640.88266477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78732528
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02280842
eigenvalues EBANDS = -734.01261908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03741875 eV
energy without entropy = -96.06022716 energy(sigma->0) = -96.04502155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4266884E+01 (-0.4256294E+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 = 846.32291341
-Hartree energ DENC = -2640.88266477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78732528
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02663796
eigenvalues EBANDS = -738.28333297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30430309 eV
energy without entropy = -100.33094105 energy(sigma->0) = -100.31318241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8384413E-01 (-0.8381406E-01)
number of electron 50.0000018 magnetization
augmentation part 2.6740259 magnetization
Broyden mixing:
rms(total) = 0.22238E+01 rms(broyden)= 0.22228E+01
rms(prec ) = 0.27362E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.32291341
-Hartree energ DENC = -2640.88266477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78732528
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02637746
eigenvalues EBANDS = -738.36691660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38814721 eV
energy without entropy = -100.41452468 energy(sigma->0) = -100.39693970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8660392E+01 (-0.3120154E+01)
number of electron 50.0000017 magnetization
augmentation part 2.1105182 magnetization
Broyden mixing:
rms(total) = 0.11701E+01 rms(broyden)= 0.11697E+01
rms(prec ) = 0.13050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.32291341
-Hartree energ DENC = -2744.40966015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56370070
PAW double counting = 3105.82152623 -3044.23860118
entropy T*S EENTRO = 0.02618173
eigenvalues EBANDS = -631.44896747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72775552 eV
energy without entropy = -91.75393725 energy(sigma->0) = -91.73648277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8428930E+00 (-0.1795340E+00)
number of electron 50.0000018 magnetization
augmentation part 2.0245661 magnetization
Broyden mixing:
rms(total) = 0.48412E+00 rms(broyden)= 0.48406E+00
rms(prec ) = 0.59227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
1.1333 1.3894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.32291341
-Hartree energ DENC = -2770.85417815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66578398
PAW double counting = 4729.05335698 -4667.58033831
entropy T*S EENTRO = 0.02518728
eigenvalues EBANDS = -606.15273886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88486248 eV
energy without entropy = -90.91004976 energy(sigma->0) = -90.89325824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3935132E+00 (-0.5610731E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0464414 magnetization
Broyden mixing:
rms(total) = 0.16870E+00 rms(broyden)= 0.16868E+00
rms(prec ) = 0.23183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
2.1908 1.1029 1.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.32291341
-Hartree energ DENC = -2786.24912157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92558628
PAW double counting = 5446.89386400 -5385.42611735
entropy T*S EENTRO = 0.02469658
eigenvalues EBANDS = -591.61832181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49134926 eV
energy without entropy = -90.51604584 energy(sigma->0) = -90.49958145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9189532E-01 (-0.1312188E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0502397 magnetization
Broyden mixing:
rms(total) = 0.43597E-01 rms(broyden)= 0.43576E-01
rms(prec ) = 0.88858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5173
2.3858 1.1101 1.1101 1.4632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.32291341
-Hartree energ DENC = -2802.35138495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95481561
PAW double counting = 5747.12099455 -5685.70731749
entropy T*S EENTRO = 0.02416467
eigenvalues EBANDS = -576.39879094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39945394 eV
energy without entropy = -90.42361861 energy(sigma->0) = -90.40750883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6939536E-02 (-0.4737050E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0398703 magnetization
Broyden mixing:
rms(total) = 0.33481E-01 rms(broyden)= 0.33467E-01
rms(prec ) = 0.58478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
2.1934 2.1934 0.9258 1.1316 1.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.32291341
-Hartree energ DENC = -2810.84477693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31844448
PAW double counting = 5785.30977945 -5723.91127270
entropy T*S EENTRO = 0.02371923
eigenvalues EBANDS = -568.24647255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39251441 eV
energy without entropy = -90.41623363 energy(sigma->0) = -90.40042082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4652626E-02 (-0.9009719E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0442889 magnetization
Broyden mixing:
rms(total) = 0.12096E-01 rms(broyden)= 0.12087E-01
rms(prec ) = 0.33427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
2.6424 2.1539 1.0482 1.0482 1.1351 1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.32291341
-Hartree energ DENC = -2811.91498949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25680680
PAW double counting = 5727.45028169 -5666.01478454
entropy T*S EENTRO = 0.02393524
eigenvalues EBANDS = -567.15648134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39716703 eV
energy without entropy = -90.42110227 energy(sigma->0) = -90.40514545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2679388E-02 (-0.4368981E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0447580 magnetization
Broyden mixing:
rms(total) = 0.11273E-01 rms(broyden)= 0.11271E-01
rms(prec ) = 0.23227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5892
2.7823 2.7823 1.2098 1.2098 0.9741 1.0829 1.0829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.32291341
-Hartree energ DENC = -2814.82269423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35662948
PAW double counting = 5735.20159535 -5673.76088050
entropy T*S EENTRO = 0.02371944
eigenvalues EBANDS = -564.35628057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39984642 eV
energy without entropy = -90.42356586 energy(sigma->0) = -90.40775290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.4506218E-02 (-0.1858486E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0448326 magnetization
Broyden mixing:
rms(total) = 0.86814E-02 rms(broyden)= 0.86789E-02
rms(prec ) = 0.14553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6742
3.4954 2.3254 2.3254 0.9344 1.1078 1.1078 1.0486 1.0486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.32291341
-Hartree energ DENC = -2816.16747930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34798347
PAW double counting = 5714.85782151 -5653.40680813
entropy T*S EENTRO = 0.02337625
eigenvalues EBANDS = -563.01731104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40435264 eV
energy without entropy = -90.42772889 energy(sigma->0) = -90.41214472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3015823E-02 (-0.1016163E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0431365 magnetization
Broyden mixing:
rms(total) = 0.50208E-02 rms(broyden)= 0.50193E-02
rms(prec ) = 0.83181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8109
4.7661 2.6491 2.3259 1.2116 1.1564 1.1564 0.9191 1.0568 1.0568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.32291341
-Hartree energ DENC = -2817.43504145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39375383
PAW double counting = 5731.90856611 -5670.45985482
entropy T*S EENTRO = 0.02334346
eigenvalues EBANDS = -561.79620021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40736846 eV
energy without entropy = -90.43071192 energy(sigma->0) = -90.41514962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2370173E-02 (-0.4475251E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0430313 magnetization
Broyden mixing:
rms(total) = 0.23819E-02 rms(broyden)= 0.23799E-02
rms(prec ) = 0.42831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8812
5.7474 2.7356 2.2482 1.7924 1.0622 1.0622 1.1266 1.1266 0.9327 0.9785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.32291341
-Hartree energ DENC = -2817.74799754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38913317
PAW double counting = 5725.84469979 -5664.39589501
entropy T*S EENTRO = 0.02336476
eigenvalues EBANDS = -561.48110842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40973864 eV
energy without entropy = -90.43310340 energy(sigma->0) = -90.41752689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1290950E-02 (-0.1867642E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0437882 magnetization
Broyden mixing:
rms(total) = 0.19525E-02 rms(broyden)= 0.19517E-02
rms(prec ) = 0.30288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9046
5.9361 2.9311 2.5912 1.0825 1.0825 1.6896 1.5142 1.1446 1.1446 0.9374
0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.32291341
-Hartree energ DENC = -2817.67570733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37906226
PAW double counting = 5724.25017651 -5662.79996153
entropy T*S EENTRO = 0.02336057
eigenvalues EBANDS = -561.54602468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41102959 eV
energy without entropy = -90.43439015 energy(sigma->0) = -90.41881644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.7555812E-03 (-0.1204502E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0436615 magnetization
Broyden mixing:
rms(total) = 0.10161E-02 rms(broyden)= 0.10153E-02
rms(prec ) = 0.14686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9136
6.2972 3.2446 2.5353 2.1048 1.7051 1.0771 1.0771 1.1221 1.1221 0.9304
0.9304 0.8173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.32291341
-Hartree energ DENC = -2817.72108956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37940535
PAW double counting = 5726.95826080 -5665.50891888
entropy T*S EENTRO = 0.02331733
eigenvalues EBANDS = -561.50082481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41178517 eV
energy without entropy = -90.43510249 energy(sigma->0) = -90.41955761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1950138E-03 (-0.3291262E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0434875 magnetization
Broyden mixing:
rms(total) = 0.10573E-02 rms(broyden)= 0.10569E-02
rms(prec ) = 0.13930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9479
7.0505 3.7650 2.5766 2.1668 1.4433 1.0808 1.0808 0.9267 0.9784 1.1004
1.1004 1.0262 1.0262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.32291341
-Hartree energ DENC = -2817.70072901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37764927
PAW double counting = 5726.73526497 -5665.28610111
entropy T*S EENTRO = 0.02329532
eigenvalues EBANDS = -561.51942424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41198018 eV
energy without entropy = -90.43527550 energy(sigma->0) = -90.41974529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6517261E-04 (-0.1032322E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0434966 magnetization
Broyden mixing:
rms(total) = 0.44108E-03 rms(broyden)= 0.44081E-03
rms(prec ) = 0.64218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9469
7.1676 4.0170 2.5450 2.3280 1.5496 1.1202 1.1202 1.0799 1.0799 1.1636
1.1636 1.0873 0.9171 0.9171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.32291341
-Hartree energ DENC = -2817.69250562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37705468
PAW double counting = 5726.28962570 -5664.84033520
entropy T*S EENTRO = 0.02330363
eigenvalues EBANDS = -561.52725316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41204535 eV
energy without entropy = -90.43534899 energy(sigma->0) = -90.41981323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.7344853E-04 (-0.1361723E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0435643 magnetization
Broyden mixing:
rms(total) = 0.28089E-03 rms(broyden)= 0.28038E-03
rms(prec ) = 0.39935E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0144
7.6245 4.6095 2.8272 2.5022 1.9478 1.1450 1.1450 1.0944 1.0944 1.1387
1.1387 1.0881 1.0881 0.9262 0.8459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.32291341
-Hartree energ DENC = -2817.67829531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37647941
PAW double counting = 5725.98369723 -5664.53430665
entropy T*S EENTRO = 0.02331552
eigenvalues EBANDS = -561.54107361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41211880 eV
energy without entropy = -90.43543432 energy(sigma->0) = -90.41989064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3557608E-04 (-0.5081029E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0435414 magnetization
Broyden mixing:
rms(total) = 0.22448E-03 rms(broyden)= 0.22443E-03
rms(prec ) = 0.28708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9605
7.7044 4.6912 2.8426 2.4303 2.0639 1.4075 1.0889 1.0889 1.0193 1.0193
1.1338 1.1338 0.9565 0.9565 0.9154 0.9154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.32291341
-Hartree energ DENC = -2817.67870371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37682277
PAW double counting = 5726.24851693 -5664.79921216
entropy T*S EENTRO = 0.02331163
eigenvalues EBANDS = -561.54095445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41215438 eV
energy without entropy = -90.43546601 energy(sigma->0) = -90.41992492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5758697E-05 (-0.1115754E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0435414 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.32291341
-Hartree energ DENC = -2817.67868461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37682728
PAW double counting = 5726.17694115 -5664.72761138
entropy T*S EENTRO = 0.02330752
eigenvalues EBANDS = -561.54100471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41216014 eV
energy without entropy = -90.43546766 energy(sigma->0) = -90.41992931
--------------------------------------------------------------------------------------------------------
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 -79.7060 2 -79.6174 3 -79.6213 4 -79.6307 5 -93.1005
6 -93.1018 7 -92.9480 8 -92.7028 9 -39.6665 10 -39.6493
11 -39.5942 12 -39.6133 13 -39.5485 14 -39.6078 15 -39.6986
16 -39.6466 17 -39.6136 18 -44.0189
E-fermi : -5.7816 XC(G=0): -2.6708 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2023 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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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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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
13.686 -16.769 -0.027 -0.016 0.002 0.034 0.020 -0.003
-16.769 20.577 0.035 0.020 -0.003 -0.044 -0.025 0.003
-0.027 0.035 -10.250 0.026 -0.049 12.661 -0.035 0.066
-0.016 0.020 0.026 -10.263 0.068 -0.035 12.679 -0.091
0.002 -0.003 -0.049 0.068 -10.337 0.066 -0.091 12.778
0.034 -0.044 12.661 -0.035 0.066 -15.559 0.047 -0.088
0.020 -0.025 -0.035 12.679 -0.091 0.047 -15.582 0.122
-0.003 0.003 0.066 -0.091 12.778 -0.088 0.122 -15.716
total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.094 0.054 -0.009 0.037 0.022 -0.003
0.582 0.140 0.088 0.050 -0.007 0.017 0.010 -0.001
0.094 0.088 2.278 -0.052 0.100 0.282 -0.036 0.067
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-0.009 -0.007 0.100 -0.139 2.455 0.067 -0.094 0.401
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-0.003 -0.001 0.067 -0.094 0.401 0.019 -0.026 0.074
------------------------ 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 -90.72649 871.70140 65.34591 56.18079 -130.52840 -593.61735
Hartree 677.38587 1334.48668 805.81000 24.37563 -66.01228 -444.82634
E(xc) -204.29270 -203.62105 -204.18148 0.09476 -0.18986 -0.20591
Local -1173.44239 -2767.86941 -1448.35163 -77.73981 187.13923 1035.20541
n-local 15.92110 16.25404 16.95614 -0.19944 -0.25690 0.53419
augment 7.79934 7.00022 7.00721 -0.06290 0.47790 -0.20953
Kinetic 756.73711 731.58988 746.71632 -2.79525 9.32322 3.14918
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0850980 -2.9251883 -3.1644646 -0.1462281 -0.0470733 0.0296379
in kB -4.9428741 -4.6866704 -5.0700335 -0.2342833 -0.0754198 0.0474852
external PRESSURE = -4.8998593 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 0.151E+03 0.555E+02 0.357E+02 -.162E+03 -.619E+02 -.753E+00 0.112E+02 0.641E+01 0.227E-03 -.407E-03 -.518E-04
-.153E+02 -.419E+02 0.126E+03 -.298E+00 0.384E+02 -.137E+03 0.157E+02 0.336E+01 0.110E+02 0.337E-03 0.216E-03 0.214E-03
0.460E+02 0.823E+02 -.152E+03 -.402E+02 -.898E+02 0.168E+03 -.574E+01 0.727E+01 -.156E+02 -.267E-03 -.202E-03 0.560E-03
-.620E+01 -.176E+03 -.196E+02 0.385E+02 0.192E+03 0.332E+02 -.321E+02 -.159E+02 -.135E+02 -.116E-03 0.606E-03 0.106E-03
0.941E+02 0.145E+03 0.430E+01 -.966E+02 -.148E+03 -.484E+01 0.251E+01 0.277E+01 0.556E+00 -.304E-03 0.207E-03 0.661E-03
-.154E+03 0.662E+02 0.299E+02 0.158E+03 -.668E+02 -.300E+02 -.402E+01 0.674E+00 0.557E-01 0.404E-03 -.387E-03 0.758E-04
0.943E+02 -.488E+02 -.135E+03 -.966E+02 0.505E+02 0.137E+03 0.217E+01 -.149E+01 -.196E+01 -.559E-04 -.528E-03 0.622E-04
-.491E+02 -.141E+03 0.440E+02 0.500E+02 0.144E+03 -.440E+02 -.104E+01 -.327E+01 0.937E-01 0.191E-04 0.584E-03 0.114E-04
0.296E+01 0.457E+02 -.206E+02 -.258E+01 -.486E+02 0.221E+02 -.387E+00 0.286E+01 -.146E+01 -.692E-04 -.105E-03 0.443E-04
0.437E+02 0.160E+02 0.277E+02 -.463E+02 -.160E+02 -.296E+02 0.247E+01 -.889E-02 0.197E+01 -.103E-03 -.291E-04 0.828E-05
-.295E+02 0.288E+02 0.348E+02 0.307E+02 -.305E+02 -.370E+02 -.126E+01 0.172E+01 0.234E+01 0.694E-04 -.918E-04 0.108E-04
-.440E+02 0.139E+01 -.272E+02 0.460E+02 -.893E+00 0.295E+02 -.208E+01 -.520E+00 -.226E+01 0.792E-04 -.329E-04 0.110E-04
0.494E+02 -.632E+01 -.136E+02 -.525E+02 0.638E+01 0.137E+02 0.314E+01 -.879E-01 -.408E-01 -.518E-04 0.141E-05 0.295E-04
-.764E+01 -.141E+02 -.469E+02 0.897E+01 0.148E+02 0.498E+02 -.133E+01 -.714E+00 -.286E+01 -.322E-04 0.304E-04 0.374E-04
0.243E+02 -.299E+02 0.194E+02 -.269E+02 0.313E+02 -.201E+02 0.266E+01 -.139E+01 0.707E+00 -.252E-04 0.107E-03 0.200E-04
-.289E+02 -.187E+02 0.299E+02 0.311E+02 0.193E+02 -.322E+02 -.210E+01 -.591E+00 0.222E+01 0.155E-04 0.848E-04 -.248E-04
-.239E+02 -.274E+02 -.241E+02 0.249E+02 0.284E+02 0.268E+02 -.108E+01 -.107E+01 -.271E+01 -.292E-04 0.795E-04 -.696E-05
0.576E+02 -.352E+02 0.759E+02 -.619E+02 0.368E+02 -.830E+02 0.427E+01 -.157E+01 0.704E+01 -.113E-03 0.954E-04 -.992E-04
-----------------------------------------------------------------------------------------------
0.191E+02 -.322E+01 0.809E+01 0.782E-13 -.995E-13 0.568E-13 -.191E+02 0.322E+01 -.809E+01 -.177E-04 0.229E-03 0.167E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.55958 2.67412 4.89960 0.130996 0.047760 -0.030515
5.34328 4.94801 3.68250 0.045698 -0.077903 0.018843
3.03824 3.52121 6.98857 0.068223 -0.154960 -0.092408
3.12002 6.18409 6.31739 0.102455 -0.063929 0.137459
3.23504 2.38728 5.81801 0.032599 0.087624 0.015162
5.83394 3.50777 4.29831 0.044322 0.009847 -0.006454
2.55825 5.04137 7.38128 -0.038441 0.170199 -0.046306
5.64742 6.56957 3.61391 -0.097165 0.007872 0.077083
3.40984 1.07636 6.48744 -0.000129 -0.039358 0.026890
2.06575 2.39679 4.89911 -0.091008 -0.008413 -0.004356
6.42731 2.69522 3.19882 -0.060613 0.022066 0.049649
6.83120 3.75987 5.38306 -0.052708 -0.027600 -0.002189
1.06956 5.08080 7.39507 -0.044194 -0.028850 0.038294
3.16757 5.36865 8.69237 -0.002668 0.013785 -0.011929
4.35667 7.24134 3.27888 0.045144 0.029363 0.016647
6.65209 6.84909 2.55093 0.018072 0.009675 -0.080381
6.17807 7.08064 4.91279 -0.027226 -0.027448 -0.003730
2.60700 6.34300 5.51253 -0.073359 0.030271 -0.101757
-----------------------------------------------------------------------------------
total drift: -0.002813 -0.001327 0.004473
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4121601370 eV
energy without entropy= -90.4354676606 energy(sigma->0) = -90.41992931
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.220
2 1.235 2.972 0.005 4.211
3 1.236 2.976 0.005 4.217
4 1.245 2.945 0.011 4.201
5 0.670 0.958 0.311 1.939
6 0.668 0.956 0.309 1.933
7 0.675 0.962 0.300 1.937
8 0.687 0.977 0.202 1.866
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 158.953
User time (sec): 158.085
System time (sec): 0.868
Elapsed time (sec): 159.157
Maximum memory used (kb): 895708.
Average memory used (kb): N/A
Minor page faults: 138306
Major page faults: 0
Voluntary context switches: 3588