./iterations/neb0_image09_iter69_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:41:51
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 0.213 0.495- 6 1.64 5 1.64
2 0.560 0.452 0.402- 8 1.64 6 1.65
3 0.329 0.355 0.675- 5 1.64 7 1.65
4 0.368 0.585 0.538- 8 1.64 7 1.65
5 0.336 0.216 0.587- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.297 0.516 0.669- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.340 0.102 0.682- 5 1.48
10 0.218 0.209 0.496- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.306 0.556- 6 1.49
13 0.150 0.538 0.655- 7 1.49
14 0.351 0.577 0.794- 7 1.49
15 0.324 0.878 0.413- 18 0.75
16 0.476 0.678 0.329- 8 1.48
17 0.611 0.664 0.536- 8 1.49
18 0.307 0.852 0.482- 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)
0.472471370 0.212892970 0.494651740
0.559803970 0.451689590 0.402104380
0.328959470 0.354870990 0.674626790
0.368317930 0.585267380 0.538307930
0.336157380 0.216366970 0.586556900
0.603036060 0.298834380 0.445091500
0.296544520 0.516263270 0.669449690
0.506549640 0.599014180 0.451195560
0.340073400 0.102496630 0.681538830
0.218405740 0.209053070 0.496045170
0.658835110 0.232176980 0.324796090
0.701819990 0.306483800 0.556498900
0.150299370 0.538231500 0.655452060
0.351312350 0.576669570 0.793778270
0.323541070 0.877978680 0.413498370
0.475915110 0.678376080 0.329483110
0.610793700 0.663662580 0.536046360
0.307249980 0.852189320 0.481936320
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)
0.47247137 0.21289297 0.49465174
0.55980397 0.45168959 0.40210438
0.32895947 0.35487099 0.67462679
0.36831793 0.58526738 0.53830793
0.33615738 0.21636697 0.58655690
0.60303606 0.29883438 0.44509150
0.29654452 0.51626327 0.66944969
0.50654964 0.59901418 0.45119556
0.34007340 0.10249663 0.68153883
0.21840574 0.20905307 0.49604517
0.65883511 0.23217698 0.32479609
0.70181999 0.30648380 0.55649890
0.15029937 0.53823150 0.65545206
0.35131235 0.57666957 0.79377827
0.32354107 0.87797868 0.41349837
0.47591511 0.67837608 0.32948311
0.61079370 0.66366258 0.53604636
0.30724998 0.85218932 0.48193632
position of ions in cartesian coordinates (Angst):
4.72471370 2.12892970 4.94651740
5.59803970 4.51689590 4.02104380
3.28959470 3.54870990 6.74626790
3.68317930 5.85267380 5.38307930
3.36157380 2.16366970 5.86556900
6.03036060 2.98834380 4.45091500
2.96544520 5.16263270 6.69449690
5.06549640 5.99014180 4.51195560
3.40073400 1.02496630 6.81538830
2.18405740 2.09053070 4.96045170
6.58835110 2.32176980 3.24796090
7.01819990 3.06483800 5.56498900
1.50299370 5.38231500 6.55452060
3.51312350 5.76669570 7.93778270
3.23541070 8.77978680 4.13498370
4.75915110 6.78376080 3.29483110
6.10793700 6.63662580 5.36046360
3.07249980 8.52189320 4.81936320
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 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) : 0.3749441E+03 (-0.1428259E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -2872.43246048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10582441
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01687000
eigenvalues EBANDS = -266.88271800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.94409456 eV
energy without entropy = 374.92722456 energy(sigma->0) = 374.93847123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3723761E+03 (-0.3599985E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -2872.43246048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10582441
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00531847
eigenvalues EBANDS = -639.24723595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.56802508 eV
energy without entropy = 2.56270661 energy(sigma->0) = 2.56625226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9928201E+02 (-0.9894521E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -2872.43246048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10582441
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01426945
eigenvalues EBANDS = -738.53819814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71398613 eV
energy without entropy = -96.72825558 energy(sigma->0) = -96.71874262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4535876E+01 (-0.4526721E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -2872.43246048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10582441
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01818066
eigenvalues EBANDS = -743.07798563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24986240 eV
energy without entropy = -101.26804307 energy(sigma->0) = -101.25592262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9000804E-01 (-0.8996815E-01)
number of electron 49.9999974 magnetization
augmentation part 2.6996825 magnetization
Broyden mixing:
rms(total) = 0.22717E+01 rms(broyden)= 0.22708E+01
rms(prec ) = 0.27749E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -2872.43246048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10582441
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01788151
eigenvalues EBANDS = -743.16769452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33987044 eV
energy without entropy = -101.35775195 energy(sigma->0) = -101.34583095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8668946E+01 (-0.3085779E+01)
number of electron 49.9999977 magnetization
augmentation part 2.1319735 magnetization
Broyden mixing:
rms(total) = 0.11918E+01 rms(broyden)= 0.11914E+01
rms(prec ) = 0.13243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
1.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -2974.49245377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93806608
PAW double counting = 3159.24826728 -3097.64105092
entropy T*S EENTRO = 0.01655910
eigenvalues EBANDS = -637.78722425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67092464 eV
energy without entropy = -92.68748374 energy(sigma->0) = -92.67644434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8704380E+00 (-0.1727133E+00)
number of electron 49.9999977 magnetization
augmentation part 2.0453710 magnetization
Broyden mixing:
rms(total) = 0.47980E+00 rms(broyden)= 0.47973E+00
rms(prec ) = 0.58394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.1142 1.4399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -3001.08318217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12531886
PAW double counting = 4883.10930909 -4821.62958517
entropy T*S EENTRO = 0.01481499
eigenvalues EBANDS = -612.38407410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80048666 eV
energy without entropy = -91.81530166 energy(sigma->0) = -91.80542499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3778785E+00 (-0.5436106E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0643450 magnetization
Broyden mixing:
rms(total) = 0.16308E+00 rms(broyden)= 0.16307E+00
rms(prec ) = 0.22264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.1955 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -3016.76397323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42629074
PAW double counting = 5654.12809659 -5592.65981720
entropy T*S EENTRO = 0.01374368
eigenvalues EBANDS = -597.61386059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42260818 eV
energy without entropy = -91.43635185 energy(sigma->0) = -91.42718940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8290070E-01 (-0.1318687E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0667419 magnetization
Broyden mixing:
rms(total) = 0.42414E-01 rms(broyden)= 0.42392E-01
rms(prec ) = 0.86169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5859
2.4455 1.0981 1.0981 1.7021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -3032.59824153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42985524
PAW double counting = 5957.51897321 -5896.10330346
entropy T*S EENTRO = 0.01369905
eigenvalues EBANDS = -582.64760182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33970748 eV
energy without entropy = -91.35340653 energy(sigma->0) = -91.34427383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8973655E-02 (-0.4675254E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0558478 magnetization
Broyden mixing:
rms(total) = 0.30694E-01 rms(broyden)= 0.30681E-01
rms(prec ) = 0.53795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6549
2.4953 2.4953 0.9531 1.1655 1.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -3042.71542592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82442114
PAW double counting = 5970.57645133 -5909.17622865
entropy T*S EENTRO = 0.01398989
eigenvalues EBANDS = -572.90085346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33073382 eV
energy without entropy = -91.34472371 energy(sigma->0) = -91.33539712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4557598E-02 (-0.1406761E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0636300 magnetization
Broyden mixing:
rms(total) = 0.15122E-01 rms(broyden)= 0.15113E-01
rms(prec ) = 0.30435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6690
2.8181 1.9650 1.9650 0.9491 1.1584 1.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -3043.85019688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72111802
PAW double counting = 5885.97829099 -5824.52889019
entropy T*S EENTRO = 0.01393584
eigenvalues EBANDS = -571.71646102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33529142 eV
energy without entropy = -91.34922726 energy(sigma->0) = -91.33993670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2864538E-02 (-0.3035153E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0638703 magnetization
Broyden mixing:
rms(total) = 0.11613E-01 rms(broyden)= 0.11612E-01
rms(prec ) = 0.19775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7935
3.6772 2.5584 2.0194 0.9704 1.0263 1.1514 1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -3046.91800179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82469015
PAW double counting = 5905.81567194 -5844.36441148
entropy T*S EENTRO = 0.01389727
eigenvalues EBANDS = -568.75691389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33815596 eV
energy without entropy = -91.35205323 energy(sigma->0) = -91.34278838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.3896374E-02 (-0.1835076E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0608682 magnetization
Broyden mixing:
rms(total) = 0.44612E-02 rms(broyden)= 0.44566E-02
rms(prec ) = 0.88051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8670
4.4335 2.5281 2.2247 1.4528 0.9641 1.0280 1.1525 1.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -3048.61969288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84445522
PAW double counting = 5908.16297709 -5846.71375892
entropy T*S EENTRO = 0.01394797
eigenvalues EBANDS = -567.07689264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34205233 eV
energy without entropy = -91.35600030 energy(sigma->0) = -91.34670165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3346494E-02 (-0.5475884E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0608372 magnetization
Broyden mixing:
rms(total) = 0.31094E-02 rms(broyden)= 0.31077E-02
rms(prec ) = 0.52640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9450
5.6046 2.6803 2.3865 1.6052 0.9161 1.0743 1.0743 1.0819 1.0819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -3049.16516152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84869445
PAW double counting = 5913.69132159 -5852.24232590
entropy T*S EENTRO = 0.01398842
eigenvalues EBANDS = -566.53882771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34539882 eV
energy without entropy = -91.35938724 energy(sigma->0) = -91.35006163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1585076E-02 (-0.1426898E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0603892 magnetization
Broyden mixing:
rms(total) = 0.32805E-02 rms(broyden)= 0.32801E-02
rms(prec ) = 0.45842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9878
6.1773 2.7509 2.2629 2.0613 1.2097 1.2097 0.9611 0.9611 1.1419 1.1419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -3049.38020467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85286083
PAW double counting = 5914.91082244 -5853.46361810
entropy T*S EENTRO = 0.01397400
eigenvalues EBANDS = -566.32773024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34698390 eV
energy without entropy = -91.36095790 energy(sigma->0) = -91.35164190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1285838E-02 (-0.3427636E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0616502 magnetization
Broyden mixing:
rms(total) = 0.19725E-02 rms(broyden)= 0.19702E-02
rms(prec ) = 0.27086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0148
6.9006 3.2367 2.5272 1.9965 1.1554 1.1554 1.2379 0.9526 0.9526 1.0237
1.0237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -3049.16982269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83607051
PAW double counting = 5906.69466381 -5845.24423688
entropy T*S EENTRO = 0.01394449
eigenvalues EBANDS = -566.52580082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34826974 eV
energy without entropy = -91.36221423 energy(sigma->0) = -91.35291790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2592068E-03 (-0.3938261E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0615042 magnetization
Broyden mixing:
rms(total) = 0.12905E-02 rms(broyden)= 0.12904E-02
rms(prec ) = 0.16904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9891
7.0490 3.3385 2.5350 2.1849 1.5259 1.1292 1.1292 1.1293 1.1293 0.9318
0.9318 0.8552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -3049.21329110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83843072
PAW double counting = 5908.54095360 -5847.09143428
entropy T*S EENTRO = 0.01396290
eigenvalues EBANDS = -566.48406263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34852895 eV
energy without entropy = -91.36249184 energy(sigma->0) = -91.35318325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2427860E-03 (-0.5219860E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0613728 magnetization
Broyden mixing:
rms(total) = 0.10506E-02 rms(broyden)= 0.10499E-02
rms(prec ) = 0.13312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0290
7.3057 4.1005 2.5151 2.5151 1.8150 1.1405 1.1405 1.0645 1.0645 0.9127
0.9127 0.9452 0.9452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -3049.18090489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83707428
PAW double counting = 5908.36292223 -5846.91326135
entropy T*S EENTRO = 0.01397465
eigenvalues EBANDS = -566.51548851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34877173 eV
energy without entropy = -91.36274638 energy(sigma->0) = -91.35342995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7777402E-04 (-0.7878331E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0612741 magnetization
Broyden mixing:
rms(total) = 0.51214E-03 rms(broyden)= 0.51205E-03
rms(prec ) = 0.66122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0241
7.6071 4.2804 2.6895 2.3858 1.9132 1.0699 1.0699 1.1604 1.1604 1.0920
1.0920 0.9347 0.9414 0.9414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -3049.17971423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83740796
PAW double counting = 5908.87094742 -5847.42153874
entropy T*S EENTRO = 0.01396766
eigenvalues EBANDS = -566.51683141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34884951 eV
energy without entropy = -91.36281716 energy(sigma->0) = -91.35350539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3321955E-04 (-0.1470062E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0611678 magnetization
Broyden mixing:
rms(total) = 0.35879E-03 rms(broyden)= 0.35813E-03
rms(prec ) = 0.47297E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0352
7.7602 4.6326 2.7053 2.5964 1.7356 1.7356 0.9996 0.9996 1.1818 1.1818
1.1386 1.1386 0.9296 0.9296 0.8630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -3049.19425684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83844797
PAW double counting = 5909.33271390 -5847.88352061
entropy T*S EENTRO = 0.01396081
eigenvalues EBANDS = -566.50313980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34888273 eV
energy without entropy = -91.36284353 energy(sigma->0) = -91.35353633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.2100912E-04 (-0.3099163E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0611813 magnetization
Broyden mixing:
rms(total) = 0.21697E-03 rms(broyden)= 0.21694E-03
rms(prec ) = 0.27866E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0337
7.9172 4.8618 2.8594 2.6112 2.0956 1.8291 1.0313 1.0313 1.1855 1.1855
1.1072 1.1072 0.9264 0.9264 0.9320 0.9320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -3049.18635764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83795650
PAW double counting = 5909.36294823 -5847.91370746
entropy T*S EENTRO = 0.01396423
eigenvalues EBANDS = -566.51061943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34890373 eV
energy without entropy = -91.36286796 energy(sigma->0) = -91.35355848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4833264E-05 (-0.2006812E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0611813 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.41176065
-Hartree energ DENC = -3049.18999661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83820608
PAW double counting = 5909.52761354 -5848.07841887
entropy T*S EENTRO = 0.01396665
eigenvalues EBANDS = -566.50719121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34890857 eV
energy without entropy = -91.36287522 energy(sigma->0) = -91.35356412
--------------------------------------------------------------------------------------------------------
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 -79.6858 2 -79.6831 3 -79.7504 4 -79.7245 5 -93.1388
6 -93.1220 7 -93.1894 8 -93.1062 9 -39.6940 10 -39.6638
11 -39.6877 12 -39.6347 13 -39.7419 14 -39.7343 15 -40.3890
16 -39.6458 17 -39.6317 18 -40.3986
E-fermi : -5.7196 XC(G=0): -2.5944 alpha+bet : -1.5350
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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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-16.761 20.566 0.054 0.026 -0.003 -0.068 -0.032 0.003
-0.043 0.054 -10.248 0.013 -0.037 12.659 -0.017 0.049
-0.020 0.026 0.013 -10.254 0.065 -0.017 12.667 -0.088
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 80.78296 1259.83992 -259.21324 -79.73800 -60.91989 -727.50622
Hartree 789.10130 1708.34856 551.73455 -58.62955 -41.26469 -470.71381
E(xc) -204.66364 -204.05900 -204.73166 -0.05682 -0.09718 -0.63346
Local -1450.55172 -3528.39724 -877.57218 137.33974 98.69610 1173.50434
n-local 15.41190 14.38658 14.84477 0.01560 0.29229 0.68550
augment 7.61171 6.97638 7.89909 0.04998 0.06087 0.79049
Kinetic 752.15555 732.78230 756.52068 1.01359 3.23704 23.60873
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6189080 -2.5894446 -2.9849373 -0.0054561 0.0045427 -0.2644358
in kB -4.1959550 -4.1487494 -4.7823988 -0.0087416 0.0072782 -0.4236730
external PRESSURE = -4.3757011 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.190E+03 0.584E+02 0.361E+02 -.207E+03 -.667E+02 -.913E+00 0.174E+02 0.831E+01 0.905E-05 -.200E-03 -.301E-04
-.119E+03 -.404E+02 0.167E+03 0.120E+03 0.412E+02 -.185E+03 -.192E+01 -.870E+00 0.184E+02 0.179E-03 0.195E-03 -.199E-03
0.718E+02 0.528E+02 -.190E+03 -.668E+02 -.571E+02 0.208E+03 -.495E+01 0.446E+01 -.183E+02 -.410E-04 0.125E-04 0.395E-03
0.970E+02 -.157E+03 0.203E+02 -.110E+03 0.167E+03 -.289E+02 0.133E+02 -.107E+02 0.868E+01 0.883E-04 0.583E-04 0.566E-04
0.113E+03 0.141E+03 -.259E+02 -.116E+03 -.143E+03 0.259E+02 0.267E+01 0.216E+01 -.105E+00 0.317E-03 0.200E-03 0.153E-04
-.169E+03 0.765E+02 0.416E+02 0.172E+03 -.776E+02 -.414E+02 -.320E+01 0.115E+01 -.232E+00 -.291E-03 -.263E-03 0.105E-03
0.111E+03 -.883E+02 -.130E+03 -.113E+03 0.900E+02 0.132E+03 0.184E+01 -.175E+01 -.219E+01 0.942E-04 -.281E-03 0.130E-03
-.818E+02 -.152E+03 0.592E+02 0.834E+02 0.155E+03 -.596E+02 -.154E+01 -.282E+01 0.371E+00 -.958E-05 0.948E-04 0.113E-04
0.829E+01 0.402E+02 -.328E+02 -.819E+01 -.427E+02 0.348E+02 -.870E-01 0.247E+01 -.206E+01 -.146E-04 -.286E-04 0.229E-04
0.460E+02 0.169E+02 0.248E+02 -.485E+02 -.171E+02 -.268E+02 0.251E+01 0.166E+00 0.194E+01 -.102E-04 0.269E-05 0.124E-04
-.300E+02 0.252E+02 0.396E+02 0.312E+02 -.266E+02 -.422E+02 -.121E+01 0.144E+01 0.262E+01 0.126E-04 -.189E-04 -.443E-04
-.460E+02 0.710E+01 -.283E+02 0.481E+02 -.696E+01 0.306E+02 -.208E+01 -.158E+00 -.235E+01 0.201E-04 0.147E-04 0.329E-04
0.515E+02 -.143E+02 -.855E+01 -.547E+02 0.148E+02 0.826E+01 0.315E+01 -.477E+00 0.310E+00 -.244E-04 -.167E-04 0.504E-04
-.508E+01 -.248E+02 -.484E+02 0.625E+01 0.261E+02 0.511E+02 -.118E+01 -.130E+01 -.267E+01 0.842E-05 0.103E-04 0.454E-04
0.533E+01 -.127E+02 0.289E+02 -.424E+01 0.145E+02 -.336E+02 -.109E+01 -.173E+01 0.464E+01 0.375E-04 -.174E-05 0.456E-04
0.682E+00 -.320E+02 0.430E+02 -.132E+01 0.337E+02 -.456E+02 0.672E+00 -.172E+01 0.264E+01 0.222E-04 0.432E-04 -.365E-04
-.400E+02 -.319E+02 -.193E+02 0.422E+02 0.333E+02 0.211E+02 -.219E+01 -.137E+01 -.178E+01 -.668E-05 0.119E-04 0.629E-05
0.161E+02 -.416E+01 -.129E+02 -.172E+02 0.240E+01 0.176E+02 0.112E+01 0.177E+01 -.463E+01 0.516E-04 0.270E-04 -.113E-04
-----------------------------------------------------------------------------------------------
-.488E+01 -.817E+01 -.136E+02 0.107E-13 0.604E-13 0.320E-13 0.487E+01 0.814E+01 0.136E+02 0.442E-03 -.140E-03 0.608E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72471 2.12893 4.94652 -0.087267 -0.054394 0.045162
5.59804 4.51690 4.02104 0.042660 -0.082660 -0.015329
3.28959 3.54871 6.74627 -0.027729 0.147639 0.094676
3.68318 5.85267 5.38308 -0.157905 -0.061626 0.156619
3.36157 2.16367 5.86557 0.035092 -0.079016 -0.064843
6.03036 2.98834 4.45091 0.039122 0.106361 -0.044349
2.96545 5.16263 6.69450 0.071603 -0.032405 -0.104271
5.06550 5.99014 4.51196 0.115282 0.069193 -0.108208
3.40073 1.02497 6.81539 0.013804 -0.015809 0.020807
2.18406 2.09053 4.96045 -0.030969 -0.012650 -0.032887
6.58835 2.32177 3.24796 -0.003805 -0.008750 0.015001
7.01820 3.06484 5.56499 0.016717 -0.015404 -0.004819
1.50299 5.38232 6.55452 -0.023652 -0.000614 0.015261
3.51312 5.76670 7.93778 -0.011300 -0.014529 0.014917
3.23541 8.77979 4.13498 0.000083 0.076248 -0.048584
4.75915 6.78376 3.29483 0.030710 -0.032805 0.026473
6.10794 6.63663 5.36046 0.011817 -0.003464 -0.013878
3.07250 8.52189 4.81936 -0.034262 0.014686 0.048251
-----------------------------------------------------------------------------------
total drift: -0.013021 -0.031003 -0.007396
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3489085677 eV
energy without entropy= -91.3628752166 energy(sigma->0) = -91.35356412
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.236 2.973 0.005 4.214
4 1.236 2.975 0.005 4.216
5 0.673 0.958 0.306 1.937
6 0.672 0.957 0.307 1.936
7 0.673 0.955 0.303 1.931
8 0.673 0.959 0.308 1.940
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 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 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 158.012
User time (sec): 157.124
System time (sec): 0.888
Elapsed time (sec): 158.185
Maximum memory used (kb): 889552.
Average memory used (kb): N/A
Minor page faults: 174774
Major page faults: 0
Voluntary context switches: 2494