iterations/neb0_image01_iter27_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 21:43:27
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 0.468 0.242 0.472- 5 1.64 6 1.64
2 0.553 0.476 0.368- 6 1.65 8 1.65
3 0.333 0.379 0.659- 5 1.64 7 1.65
4 0.271 0.645 0.623- 18 0.96 7 1.65
5 0.329 0.250 0.558- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.600 0.331 0.431- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.267 0.516 0.725- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.529 0.639 0.372- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.318 0.125 0.639- 5 1.49
10 0.214 0.261 0.463- 5 1.49
11 0.673 0.251 0.330- 6 1.49
12 0.684 0.350 0.553- 6 1.49
13 0.123 0.491 0.746- 7 1.48
14 0.341 0.536 0.853- 7 1.49
15 0.388 0.677 0.343- 8 1.49
16 0.615 0.705 0.270- 8 1.49
17 0.560 0.688 0.511- 8 1.50
18 0.342 0.709 0.617- 4 0.96
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)
0.467911100 0.242025510 0.471842230
0.553303040 0.475861260 0.367878820
0.333201860 0.379040700 0.658817700
0.270621910 0.645382260 0.622549190
0.328540640 0.249734310 0.558061800
0.599870580 0.331181550 0.431149430
0.267483380 0.515524270 0.725005630
0.528875810 0.639398310 0.372423940
0.317855250 0.124996000 0.639272320
0.213966580 0.261406790 0.462982510
0.673324240 0.251257720 0.329765140
0.684462800 0.350447720 0.552617090
0.122868750 0.491280080 0.745674130
0.341451220 0.535562630 0.853007880
0.388421270 0.677463460 0.342749250
0.615279060 0.704908030 0.269709260
0.560397620 0.688425280 0.510588380
0.342251020 0.708622090 0.616963300
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)
0.46791110 0.24202551 0.47184223
0.55330304 0.47586126 0.36787882
0.33320186 0.37904070 0.65881770
0.27062191 0.64538226 0.62254919
0.32854064 0.24973431 0.55806180
0.59987058 0.33118155 0.43114943
0.26748338 0.51552427 0.72500563
0.52887581 0.63939831 0.37242394
0.31785525 0.12499600 0.63927232
0.21396658 0.26140679 0.46298251
0.67332424 0.25125772 0.32976514
0.68446280 0.35044772 0.55261709
0.12286875 0.49128008 0.74567413
0.34145122 0.53556263 0.85300788
0.38842127 0.67746346 0.34274925
0.61527906 0.70490803 0.26970926
0.56039762 0.68842528 0.51058838
0.34225102 0.70862209 0.61696330
position of ions in cartesian coordinates (Angst):
4.67911100 2.42025510 4.71842230
5.53303040 4.75861260 3.67878820
3.33201860 3.79040700 6.58817700
2.70621910 6.45382260 6.22549190
3.28540640 2.49734310 5.58061800
5.99870580 3.31181550 4.31149430
2.67483380 5.15524270 7.25005630
5.28875810 6.39398310 3.72423940
3.17855250 1.24996000 6.39272320
2.13966580 2.61406790 4.62982510
6.73324240 2.51257720 3.29765140
6.84462800 3.50447720 5.52617090
1.22868750 4.91280080 7.45674130
3.41451220 5.35562630 8.53007880
3.88421270 6.77463460 3.42749250
6.15279060 7.04908030 2.69709260
5.60397620 6.88425280 5.10588380
3.42251020 7.08622090 6.16963300
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4064 (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) : 0.3659576E+03 (-0.1429536E+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 = 866.82893491
-Hartree energ DENC = -2661.92088975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82337602
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00153319
eigenvalues EBANDS = -271.49713292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.95757306 eV
energy without entropy = 365.95910625 energy(sigma->0) = 365.95808412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3629430E+03 (-0.3497138E+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 = 866.82893491
-Hartree energ DENC = -2661.92088975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82337602
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00279425
eigenvalues EBANDS = -634.44446925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.01456417 eV
energy without entropy = 3.01176992 energy(sigma->0) = 3.01363276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9863046E+02 (-0.9828406E+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 = 866.82893491
-Hartree energ DENC = -2661.92088975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82337602
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02068111
eigenvalues EBANDS = -733.09281326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61589297 eV
energy without entropy = -95.63657408 energy(sigma->0) = -95.62278668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4543179E+01 (-0.4532958E+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 = 866.82893491
-Hartree energ DENC = -2661.92088975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82337602
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02619593
eigenvalues EBANDS = -737.64150695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15907184 eV
energy without entropy = -100.18526777 energy(sigma->0) = -100.16780382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9065448E-01 (-0.9059849E-01)
number of electron 50.0000036 magnetization
augmentation part 2.6783705 magnetization
Broyden mixing:
rms(total) = 0.22156E+01 rms(broyden)= 0.22146E+01
rms(prec ) = 0.27275E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.82893491
-Hartree energ DENC = -2661.92088975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82337602
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02575082
eigenvalues EBANDS = -737.73171631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24972632 eV
energy without entropy = -100.27547714 energy(sigma->0) = -100.25830993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8628003E+01 (-0.3119845E+01)
number of electron 50.0000032 magnetization
augmentation part 2.1138795 magnetization
Broyden mixing:
rms(total) = 0.11638E+01 rms(broyden)= 0.11634E+01
rms(prec ) = 0.12971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
1.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.82893491
-Hartree energ DENC = -2764.88533458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58740898
PAW double counting = 3092.52542794 -3030.94133350
entropy T*S EENTRO = 0.01837985
eigenvalues EBANDS = -631.39035796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62172316 eV
energy without entropy = -91.64010302 energy(sigma->0) = -91.62784978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8078233E+00 (-0.1828650E+00)
number of electron 50.0000032 magnetization
augmentation part 2.0267553 magnetization
Broyden mixing:
rms(total) = 0.48262E+00 rms(broyden)= 0.48256E+00
rms(prec ) = 0.58953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
1.1446 1.3712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.82893491
-Hartree energ DENC = -2790.73103405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65653668
PAW double counting = 4694.36069004 -4632.88718535
entropy T*S EENTRO = 0.01723646
eigenvalues EBANDS = -606.69422973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81389985 eV
energy without entropy = -90.83113632 energy(sigma->0) = -90.81964534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3812493E+00 (-0.5617388E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0500457 magnetization
Broyden mixing:
rms(total) = 0.16857E+00 rms(broyden)= 0.16856E+00
rms(prec ) = 0.22970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.2027 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.82893491
-Hartree energ DENC = -2805.59977982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88808650
PAW double counting = 5392.07679541 -5330.60532684
entropy T*S EENTRO = 0.01651961
eigenvalues EBANDS = -592.67303150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43265054 eV
energy without entropy = -90.44917015 energy(sigma->0) = -90.43815708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8680712E-01 (-0.1387294E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0531322 magnetization
Broyden mixing:
rms(total) = 0.43200E-01 rms(broyden)= 0.43177E-01
rms(prec ) = 0.85611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
2.3636 1.1051 1.1051 1.4595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.82893491
-Hartree energ DENC = -2821.75575087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92904301
PAW double counting = 5696.21961022 -5634.80534610
entropy T*S EENTRO = 0.01633919
eigenvalues EBANDS = -577.41382499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34584343 eV
energy without entropy = -90.36218262 energy(sigma->0) = -90.35128982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5840423E-02 (-0.4468673E-02)
number of electron 50.0000031 magnetization
augmentation part 2.0426099 magnetization
Broyden mixing:
rms(total) = 0.31451E-01 rms(broyden)= 0.31437E-01
rms(prec ) = 0.54050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5279
2.2610 2.2610 0.9012 1.1082 1.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.82893491
-Hartree energ DENC = -2830.33111928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28961331
PAW double counting = 5729.53142677 -5668.13141961
entropy T*S EENTRO = 0.01624184
eigenvalues EBANDS = -569.17883215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34000300 eV
energy without entropy = -90.35624484 energy(sigma->0) = -90.34541695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3702953E-02 (-0.6452470E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0443590 magnetization
Broyden mixing:
rms(total) = 0.14829E-01 rms(broyden)= 0.14828E-01
rms(prec ) = 0.33414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5379
2.6592 1.9680 1.0810 1.0810 1.2190 1.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.82893491
-Hartree energ DENC = -2831.53427414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25382860
PAW double counting = 5680.92755673 -5619.49747325
entropy T*S EENTRO = 0.01605814
eigenvalues EBANDS = -567.97348814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34370596 eV
energy without entropy = -90.35976410 energy(sigma->0) = -90.34905867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3508089E-02 (-0.7102144E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0488382 magnetization
Broyden mixing:
rms(total) = 0.12781E-01 rms(broyden)= 0.12771E-01
rms(prec ) = 0.23202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
2.6707 2.5728 0.9511 1.1285 1.1285 1.0927 1.0927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.82893491
-Hartree energ DENC = -2833.88890361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31880483
PAW double counting = 5676.14226804 -5614.69784192
entropy T*S EENTRO = 0.01590517
eigenvalues EBANDS = -565.70153266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34721404 eV
energy without entropy = -90.36311921 energy(sigma->0) = -90.35251577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2708077E-02 (-0.1414134E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0478346 magnetization
Broyden mixing:
rms(total) = 0.75550E-02 rms(broyden)= 0.75540E-02
rms(prec ) = 0.14749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6509
3.3476 2.4737 2.1010 0.9392 1.0888 1.0888 1.0841 1.0841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.82893491
-Hartree energ DENC = -2834.81530710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30737154
PAW double counting = 5657.97528484 -5596.52780261
entropy T*S EENTRO = 0.01592832
eigenvalues EBANDS = -564.76948321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34992212 eV
energy without entropy = -90.36585044 energy(sigma->0) = -90.35523156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2985781E-02 (-0.1407782E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0463987 magnetization
Broyden mixing:
rms(total) = 0.56829E-02 rms(broyden)= 0.56798E-02
rms(prec ) = 0.91963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7088
4.3796 2.5411 2.2673 1.1256 1.1256 1.0526 0.9111 0.9881 0.9881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.82893491
-Hartree energ DENC = -2836.28032230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34359330
PAW double counting = 5669.05537390 -5607.60843845
entropy T*S EENTRO = 0.01588254
eigenvalues EBANDS = -563.34308299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35290790 eV
energy without entropy = -90.36879044 energy(sigma->0) = -90.35820208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2052450E-02 (-0.3134793E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0456104 magnetization
Broyden mixing:
rms(total) = 0.41221E-02 rms(broyden)= 0.41211E-02
rms(prec ) = 0.63061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7646
5.0929 2.6468 2.3757 1.0687 1.0687 1.4007 1.0691 1.0691 0.9272 0.9272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.82893491
-Hartree energ DENC = -2836.72595830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35234504
PAW double counting = 5671.96962319 -5610.52501530
entropy T*S EENTRO = 0.01583671
eigenvalues EBANDS = -562.90587779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35496035 eV
energy without entropy = -90.37079706 energy(sigma->0) = -90.36023925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1490226E-02 (-0.6998638E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0471743 magnetization
Broyden mixing:
rms(total) = 0.35696E-02 rms(broyden)= 0.35661E-02
rms(prec ) = 0.49485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8460
5.8220 2.9101 2.5684 1.7744 1.0189 1.0189 1.1378 1.1378 1.0629 0.9727
0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.82893491
-Hartree energ DENC = -2836.74576780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34261432
PAW double counting = 5668.27644419 -5606.82855342
entropy T*S EENTRO = 0.01579457
eigenvalues EBANDS = -562.88106854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35645058 eV
energy without entropy = -90.37224515 energy(sigma->0) = -90.36171544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.7479151E-03 (-0.1390937E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0472215 magnetization
Broyden mixing:
rms(total) = 0.20914E-02 rms(broyden)= 0.20909E-02
rms(prec ) = 0.27205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8579
6.4308 2.9718 2.3974 2.1595 1.0240 1.0240 1.1504 1.1504 1.0782 1.0782
0.9427 0.8879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.82893491
-Hartree energ DENC = -2836.78956326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34073556
PAW double counting = 5669.13489418 -5607.68686963
entropy T*S EENTRO = 0.01580661
eigenvalues EBANDS = -562.83628807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35719849 eV
energy without entropy = -90.37300511 energy(sigma->0) = -90.36246736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2489889E-03 (-0.5158853E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0471208 magnetization
Broyden mixing:
rms(total) = 0.11079E-02 rms(broyden)= 0.11075E-02
rms(prec ) = 0.15060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9395
6.8655 3.5695 2.5632 2.3823 1.6058 1.0263 1.0263 1.1277 1.1277 1.0637
1.0637 0.8959 0.8959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.82893491
-Hartree energ DENC = -2836.74744813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33799903
PAW double counting = 5669.05758053 -5607.60929480
entropy T*S EENTRO = 0.01580690
eigenvalues EBANDS = -562.87617712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35744748 eV
energy without entropy = -90.37325438 energy(sigma->0) = -90.36271645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2009517E-03 (-0.4547985E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0467245 magnetization
Broyden mixing:
rms(total) = 0.60383E-03 rms(broyden)= 0.60285E-03
rms(prec ) = 0.79555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9196
7.3044 3.9657 2.6310 2.2300 1.6424 1.0204 1.0204 1.0991 1.0991 1.0876
1.0876 0.9759 0.8554 0.8554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.82893491
-Hartree energ DENC = -2836.77517481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33973870
PAW double counting = 5671.16776171 -5609.72006045
entropy T*S EENTRO = 0.01580939
eigenvalues EBANDS = -562.84980908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35764843 eV
energy without entropy = -90.37345782 energy(sigma->0) = -90.36291823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2692808E-04 (-0.4541223E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0466876 magnetization
Broyden mixing:
rms(total) = 0.63421E-03 rms(broyden)= 0.63413E-03
rms(prec ) = 0.80320E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9435
7.4388 4.1020 2.5735 2.2039 2.2039 1.0479 1.0479 1.1505 1.1505 1.1982
1.1982 1.0422 0.9634 0.9634 0.8677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.82893491
-Hartree energ DENC = -2836.77553284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33994837
PAW double counting = 5671.04727008 -5609.59970566
entropy T*S EENTRO = 0.01580755
eigenvalues EBANDS = -562.84954897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35767536 eV
energy without entropy = -90.37348291 energy(sigma->0) = -90.36294455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5329307E-04 (-0.9135005E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0466937 magnetization
Broyden mixing:
rms(total) = 0.28871E-03 rms(broyden)= 0.28853E-03
rms(prec ) = 0.37763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9705
7.7304 4.5910 2.7540 2.7540 1.9216 1.6615 1.0325 1.0325 1.1067 1.1067
1.1243 1.1243 0.8968 0.8968 0.8973 0.8973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.82893491
-Hartree energ DENC = -2836.76289806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33961871
PAW double counting = 5670.14338632 -5608.69585165
entropy T*S EENTRO = 0.01580326
eigenvalues EBANDS = -562.86187334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35772866 eV
energy without entropy = -90.37353191 energy(sigma->0) = -90.36299641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9504504E-05 (-0.5737838E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0466937 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.82893491
-Hartree energ DENC = -2836.74958173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33884303
PAW double counting = 5669.86518174 -5608.41746907
entropy T*S EENTRO = 0.01580085
eigenvalues EBANDS = -562.87459909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35773816 eV
energy without entropy = -90.37353901 energy(sigma->0) = -90.36300511
--------------------------------------------------------------------------------------------------------
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 -79.6142 2 -79.7075 3 -79.6290 4 -79.7068 5 -93.0824
6 -93.1053 7 -93.0325 8 -92.8616 9 -39.6179 10 -39.5863
11 -39.6185 12 -39.5927 13 -39.5539 14 -39.6833 15 -39.7577
16 -39.7528 17 -39.8552 18 -44.1738
E-fermi : -5.7457 XC(G=0): -2.6536 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2199 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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--------------------------------------------------------------------------------------------------------
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
13.667 -16.745 -0.046 -0.022 0.004 0.057 0.028 -0.005
-16.745 20.545 0.058 0.028 -0.006 -0.073 -0.036 0.007
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-0.022 0.028 0.010 -10.235 0.059 -0.014 12.640 -0.079
0.004 -0.006 -0.036 0.059 -10.332 0.049 -0.079 12.770
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0.028 -0.036 -0.014 12.640 -0.079 0.019 -15.530 0.107
-0.005 0.007 0.049 -0.079 12.770 -0.066 0.107 -15.704
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.159 0.076 -0.015 0.064 0.031 -0.006
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0.159 0.148 2.270 -0.019 0.071 0.281 -0.014 0.050
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-0.006 -0.003 0.050 -0.082 0.414 0.014 -0.023 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -15.12234 996.76421 -114.81498 -61.88458 -31.34340 -577.39245
Hartree 727.11556 1409.49364 700.16304 -60.88992 -13.69686 -422.34080
E(xc) -204.14546 -203.32249 -204.38361 0.08426 -0.02287 -0.29725
Local -1291.31333 -2955.41142 -1181.96041 131.96834 42.83793 988.44935
n-local 16.66013 15.63718 15.69197 -0.24974 -0.88005 0.06750
augment 7.26441 6.34950 8.34488 -0.60569 0.23135 0.37670
Kinetic 749.74943 718.34914 765.91985 -7.27483 3.48643 10.64129
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2585432 -4.6071791 -3.5061994 1.1478332 0.6125235 -0.4956613
in kB -3.6185867 -7.3815180 -5.6175531 1.8390323 0.9813713 -0.7941373
external PRESSURE = -5.5392192 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
-----------------------------------------------------------------------------------------------
-.306E+02 0.184E+03 0.640E+02 0.324E+02 -.203E+03 -.731E+02 -.178E+01 0.187E+02 0.907E+01 -.687E-04 -.988E-03 0.164E-03
-.619E+02 -.443E+02 0.132E+03 0.577E+02 0.403E+02 -.146E+03 0.422E+01 0.404E+01 0.135E+02 0.460E-03 0.613E-03 0.844E-04
0.147E+02 0.468E+02 -.125E+03 -.137E+01 -.475E+02 0.133E+03 -.133E+02 0.924E+00 -.776E+01 -.343E-03 -.329E-03 0.182E-03
0.107E+03 -.149E+03 0.203E+02 -.139E+03 0.147E+03 -.381E+02 0.314E+02 0.132E+01 0.180E+02 -.119E-02 0.893E-03 0.108E-04
0.119E+03 0.131E+03 -.319E+00 -.121E+03 -.133E+03 -.131E+00 0.252E+01 0.195E+01 0.451E+00 -.405E-03 -.816E-03 -.610E-04
-.163E+03 0.603E+02 0.188E+02 0.167E+03 -.622E+02 -.178E+02 -.358E+01 0.197E+01 -.102E+01 0.757E-03 -.133E-02 0.576E-03
0.725E+02 -.274E+02 -.147E+03 -.749E+02 0.279E+02 0.150E+03 0.239E+01 -.654E+00 -.351E+01 -.496E-03 0.134E-02 -.152E-03
-.193E+02 -.141E+03 0.456E+02 0.186E+02 0.145E+03 -.455E+02 0.866E+00 -.414E+01 -.114E-01 -.210E-03 0.173E-02 0.188E-04
0.125E+02 0.426E+02 -.245E+02 -.127E+02 -.451E+02 0.262E+02 0.228E+00 0.263E+01 -.171E+01 -.708E-04 -.145E-03 0.356E-04
0.441E+02 0.119E+02 0.286E+02 -.465E+02 -.117E+02 -.306E+02 0.240E+01 -.238E+00 0.201E+01 -.873E-04 -.832E-04 0.358E-04
-.338E+02 0.276E+02 0.318E+02 0.354E+02 -.292E+02 -.341E+02 -.158E+01 0.175E+01 0.217E+01 0.103E-03 -.173E-03 -.467E-04
-.417E+02 0.236E+01 -.316E+02 0.434E+02 -.186E+01 0.342E+02 -.178E+01 -.363E+00 -.255E+01 0.142E-03 -.626E-04 0.129E-03
0.484E+02 0.323E+01 -.205E+02 -.516E+02 -.375E+01 0.210E+02 0.315E+01 0.511E+00 -.438E+00 -.714E-04 0.539E-04 0.189E-04
-.123E+02 -.992E+01 -.466E+02 0.138E+02 0.105E+02 0.492E+02 -.154E+01 -.366E+00 -.271E+01 -.101E-04 0.815E-04 0.974E-04
0.294E+02 -.237E+02 0.228E+02 -.325E+02 0.244E+02 -.234E+02 0.300E+01 -.838E+00 0.623E+00 -.120E-04 0.145E-03 0.546E-05
-.237E+02 -.264E+02 0.293E+02 0.255E+02 0.277E+02 -.313E+02 -.178E+01 -.137E+01 0.216E+01 0.249E-05 0.150E-03 -.461E-04
-.210E+02 -.287E+02 -.246E+02 0.217E+02 0.298E+02 0.273E+02 -.673E+00 -.964E+00 -.277E+01 -.285E-04 0.146E-03 0.532E-04
-.576E+02 -.785E+02 0.578E-01 0.645E+02 0.846E+02 -.694E+00 -.638E+01 -.591E+01 0.688E+00 -.628E-03 -.375E-03 0.715E-04
-----------------------------------------------------------------------------------------------
-.178E+02 -.189E+02 -.262E+02 -.711E-13 -.114E-12 0.266E-14 0.178E+02 0.189E+02 0.262E+02 -.215E-02 0.849E-03 0.118E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67911 2.42026 4.71842 0.006035 -0.008355 -0.009248
5.53303 4.75861 3.67879 0.027798 0.032025 -0.006731
3.33202 3.79041 6.58818 -0.027711 0.212406 0.048094
2.70622 6.45382 6.22549 -0.498871 -0.506981 0.185539
3.28541 2.49734 5.58062 -0.103302 -0.038855 0.001149
5.99871 3.31182 4.31149 -0.065596 0.040338 0.002978
2.67483 5.15524 7.25006 -0.034633 -0.199052 -0.165517
5.28876 6.39398 3.72424 0.170515 -0.190644 0.030358
3.17855 1.24996 6.39272 0.023361 0.066331 -0.028542
2.13967 2.61407 4.62983 0.036002 0.016755 0.046337
6.73324 2.51258 3.29765 -0.021504 0.122786 -0.096834
6.84463 3.50448 5.52617 -0.042904 0.140724 -0.031160
1.22869 4.91280 7.45674 -0.084372 -0.003857 0.061206
3.41451 5.35563 8.53008 0.009996 0.169614 -0.102704
3.88421 6.77463 3.42749 -0.119254 -0.162945 -0.042670
6.15279 7.04908 2.69709 0.073689 -0.035377 0.119982
5.60398 6.88425 5.10588 0.076252 0.072774 -0.063691
3.42251 7.08622 6.16963 0.574500 0.272313 0.051455
-----------------------------------------------------------------------------------
total drift: -0.006406 0.008186 0.009794
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3577381601 eV
energy without entropy= -90.3735390124 energy(sigma->0) = -90.36300511
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.215
2 1.231 2.973 0.004 4.208
3 1.234 2.975 0.004 4.214
4 1.242 2.957 0.010 4.209
5 0.671 0.956 0.308 1.935
6 0.670 0.952 0.304 1.926
7 0.672 0.954 0.297 1.922
8 0.685 0.973 0.202 1.859
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.151 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.16 15.73 1.14 26.02
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.607
User time (sec): 157.827
System time (sec): 0.780
Elapsed time (sec): 158.752
Maximum memory used (kb): 884708.
Average memory used (kb): N/A
Minor page faults: 105195
Major page faults: 0
Voluntary context switches: 2556