iterations/neb0_image07_iter223_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:54:15
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 0.475 0.228 0.496- 6 1.64 5 1.64
2 0.596 0.461 0.425- 8 1.64 6 1.65
3 0.309 0.349 0.676- 7 1.65 5 1.65
4 0.352 0.550 0.501- 8 1.65 7 1.65
5 0.335 0.216 0.581- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.299 0.453- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.291 0.511 0.650- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.496 0.590 0.433- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.344 0.099 0.672- 5 1.48
10 0.223 0.203 0.484- 5 1.49
11 0.660 0.233 0.328- 6 1.48
12 0.716 0.287 0.563- 6 1.49
13 0.147 0.549 0.649- 7 1.49
14 0.367 0.580 0.758- 7 1.49
15 0.342 0.921 0.503- 18 0.75
16 0.469 0.636 0.295- 8 1.48
17 0.559 0.693 0.520- 8 1.49
18 0.314 0.865 0.544- 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)
0.474690840 0.228361040 0.496046490
0.596410330 0.460508740 0.424802010
0.309107930 0.348987430 0.675735900
0.351518210 0.550352950 0.501398020
0.334654730 0.216177300 0.581135350
0.615726290 0.299476120 0.452872950
0.291106040 0.510696530 0.649826120
0.496012800 0.590000940 0.433453890
0.343560400 0.099482380 0.671636960
0.222635250 0.203237500 0.484381410
0.660280910 0.233206630 0.327735400
0.715917540 0.286914750 0.562589630
0.147356620 0.549487080 0.649222410
0.367163730 0.580167610 0.757590260
0.341888530 0.920987550 0.502723060
0.468848290 0.636233100 0.295435920
0.558889210 0.693393260 0.520002580
0.314318280 0.864846910 0.544469440
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)
0.47469084 0.22836104 0.49604649
0.59641033 0.46050874 0.42480201
0.30910793 0.34898743 0.67573590
0.35151821 0.55035295 0.50139802
0.33465473 0.21617730 0.58113535
0.61572629 0.29947612 0.45287295
0.29110604 0.51069653 0.64982612
0.49601280 0.59000094 0.43345389
0.34356040 0.09948238 0.67163696
0.22263525 0.20323750 0.48438141
0.66028091 0.23320663 0.32773540
0.71591754 0.28691475 0.56258963
0.14735662 0.54948708 0.64922241
0.36716373 0.58016761 0.75759026
0.34188853 0.92098755 0.50272306
0.46884829 0.63623310 0.29543592
0.55888921 0.69339326 0.52000258
0.31431828 0.86484691 0.54446944
position of ions in cartesian coordinates (Angst):
4.74690840 2.28361040 4.96046490
5.96410330 4.60508740 4.24802010
3.09107930 3.48987430 6.75735900
3.51518210 5.50352950 5.01398020
3.34654730 2.16177300 5.81135350
6.15726290 2.99476120 4.52872950
2.91106040 5.10696530 6.49826120
4.96012800 5.90000940 4.33453890
3.43560400 0.99482380 6.71636960
2.22635250 2.03237500 4.84381410
6.60280910 2.33206630 3.27735400
7.15917540 2.86914750 5.62589630
1.47356620 5.49487080 6.49222410
3.67163730 5.80167610 7.57590260
3.41888530 9.20987550 5.02723060
4.68848290 6.36233100 2.95435920
5.58889210 6.93393260 5.20002580
3.14318280 8.64846910 5.44469440
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3713783E+03 (-0.1432442E+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 = 1098.55063891
-Hartree energ DENC = -2889.82338781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16323256
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00210154
eigenvalues EBANDS = -270.23491114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.37828898 eV
energy without entropy = 371.38039052 energy(sigma->0) = 371.37898949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3676055E+03 (-0.3556160E+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 = 1098.55063891
-Hartree energ DENC = -2889.82338781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16323256
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01214408
eigenvalues EBANDS = -637.85469100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.77275474 eV
energy without entropy = 3.76061066 energy(sigma->0) = 3.76870671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003328E+03 (-0.1000290E+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 = 1098.55063891
-Hartree energ DENC = -2889.82338781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16323256
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01528293
eigenvalues EBANDS = -738.19061213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.56002755 eV
energy without entropy = -96.57531047 energy(sigma->0) = -96.56512186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4547541E+01 (-0.4535656E+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 = 1098.55063891
-Hartree energ DENC = -2889.82338781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16323256
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01938517
eigenvalues EBANDS = -742.74225495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10756812 eV
energy without entropy = -101.12695330 energy(sigma->0) = -101.11402985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9071865E-01 (-0.9066529E-01)
number of electron 50.0000032 magnetization
augmentation part 2.6924372 magnetization
Broyden mixing:
rms(total) = 0.22659E+01 rms(broyden)= 0.22650E+01
rms(prec ) = 0.27676E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.55063891
-Hartree energ DENC = -2889.82338781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16323256
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01904967
eigenvalues EBANDS = -742.83263809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.19828677 eV
energy without entropy = -101.21733644 energy(sigma->0) = -101.20463666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8613759E+01 (-0.3067052E+01)
number of electron 50.0000027 magnetization
augmentation part 2.1245054 magnetization
Broyden mixing:
rms(total) = 0.11870E+01 rms(broyden)= 0.11867E+01
rms(prec ) = 0.13190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
1.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.55063891
-Hartree energ DENC = -2991.23492389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97293287
PAW double counting = 3153.76126371 -3092.14124749
entropy T*S EENTRO = 0.01946298
eigenvalues EBANDS = -638.14780577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.58452748 eV
energy without entropy = -92.60399046 energy(sigma->0) = -92.59101514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8518662E+00 (-0.1744815E+00)
number of electron 50.0000027 magnetization
augmentation part 2.0382507 magnetization
Broyden mixing:
rms(total) = 0.47995E+00 rms(broyden)= 0.47988E+00
rms(prec ) = 0.58344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
1.1166 1.4428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.55063891
-Hartree energ DENC = -3017.63216858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14093842
PAW double counting = 4866.37296240 -4804.87517223
entropy T*S EENTRO = 0.01756708
eigenvalues EBANDS = -612.94257843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73266123 eV
energy without entropy = -91.75022831 energy(sigma->0) = -91.73851693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3730051E+00 (-0.5447729E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0588036 magnetization
Broyden mixing:
rms(total) = 0.16145E+00 rms(broyden)= 0.16144E+00
rms(prec ) = 0.22045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1949 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.55063891
-Hartree energ DENC = -3033.13907472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43037208
PAW double counting = 5637.86450987 -5576.37562907
entropy T*S EENTRO = 0.01541358
eigenvalues EBANDS = -598.34103803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35965618 eV
energy without entropy = -91.37506977 energy(sigma->0) = -91.36479404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8088883E-01 (-0.1309960E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0597797 magnetization
Broyden mixing:
rms(total) = 0.42044E-01 rms(broyden)= 0.42023E-01
rms(prec ) = 0.84697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5725
2.4320 1.0930 1.0930 1.6720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.55063891
-Hartree energ DENC = -3048.89260371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43068903
PAW double counting = 5938.30439069 -5876.87143151
entropy T*S EENTRO = 0.01483581
eigenvalues EBANDS = -583.45043776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27876735 eV
energy without entropy = -91.29360316 energy(sigma->0) = -91.28371262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8637596E-02 (-0.3987068E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0502133 magnetization
Broyden mixing:
rms(total) = 0.28513E-01 rms(broyden)= 0.28503E-01
rms(prec ) = 0.52033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6462
2.4774 2.4774 0.9591 1.1585 1.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.55063891
-Hartree energ DENC = -3058.41442472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80060691
PAW double counting = 5951.20272334 -5889.78112043
entropy T*S EENTRO = 0.01526333
eigenvalues EBANDS = -574.27896830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27012976 eV
energy without entropy = -91.28539309 energy(sigma->0) = -91.27521753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4256581E-02 (-0.1079643E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0565470 magnetization
Broyden mixing:
rms(total) = 0.13658E-01 rms(broyden)= 0.13650E-01
rms(prec ) = 0.29516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6249
2.7530 1.9713 1.7114 0.9727 1.1704 1.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.55063891
-Hartree energ DENC = -3060.05647382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72898419
PAW double counting = 5874.47482522 -5813.00938150
entropy T*S EENTRO = 0.01550140
eigenvalues EBANDS = -572.61363195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27438634 eV
energy without entropy = -91.28988774 energy(sigma->0) = -91.27955347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3010174E-02 (-0.2497616E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0558260 magnetization
Broyden mixing:
rms(total) = 0.86983E-02 rms(broyden)= 0.86975E-02
rms(prec ) = 0.18203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7921
3.6552 2.5661 2.0337 1.1457 1.1457 0.9810 1.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.55063891
-Hartree energ DENC = -3062.98185654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83071043
PAW double counting = 5894.87126423 -5833.40584887
entropy T*S EENTRO = 0.01531951
eigenvalues EBANDS = -569.79277538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27739651 eV
energy without entropy = -91.29271603 energy(sigma->0) = -91.28250302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3816460E-02 (-0.1381509E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0553286 magnetization
Broyden mixing:
rms(total) = 0.55954E-02 rms(broyden)= 0.55938E-02
rms(prec ) = 0.99492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7423
3.7134 2.4120 2.1539 0.9377 1.1481 1.1481 1.2127 1.2127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.55063891
-Hartree energ DENC = -3064.60289505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83383994
PAW double counting = 5886.13484130 -5824.66402594
entropy T*S EENTRO = 0.01532974
eigenvalues EBANDS = -568.18409306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28121297 eV
energy without entropy = -91.29654271 energy(sigma->0) = -91.28632289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.3187868E-02 (-0.9645809E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0556361 magnetization
Broyden mixing:
rms(total) = 0.48257E-02 rms(broyden)= 0.48233E-02
rms(prec ) = 0.74456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8371
5.0446 2.5322 2.3563 0.9158 1.0577 1.1878 1.1878 1.1258 1.1258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.55063891
-Hartree energ DENC = -3065.05724727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83620808
PAW double counting = 5891.30889380 -5829.83975591
entropy T*S EENTRO = 0.01569023
eigenvalues EBANDS = -567.73397987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28440084 eV
energy without entropy = -91.30009107 energy(sigma->0) = -91.28963092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1376601E-02 (-0.3711729E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0545125 magnetization
Broyden mixing:
rms(total) = 0.37091E-02 rms(broyden)= 0.37079E-02
rms(prec ) = 0.53530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8602
5.7343 2.7333 2.1867 1.9247 1.1325 1.1325 0.9508 0.9508 0.9281 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.55063891
-Hartree energ DENC = -3065.44366273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84714537
PAW double counting = 5897.13850197 -5835.67275530
entropy T*S EENTRO = 0.01561178
eigenvalues EBANDS = -567.35640864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28577744 eV
energy without entropy = -91.30138922 energy(sigma->0) = -91.29098137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1077446E-02 (-0.2005341E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0545744 magnetization
Broyden mixing:
rms(total) = 0.15167E-02 rms(broyden)= 0.15152E-02
rms(prec ) = 0.25670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9850
6.7919 3.1161 2.5230 2.0135 1.1669 1.1669 1.1149 0.9355 1.0027 1.0017
1.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.55063891
-Hartree energ DENC = -3065.41414429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83921327
PAW double counting = 5893.96436874 -5832.49786251
entropy T*S EENTRO = 0.01553944
eigenvalues EBANDS = -567.37975965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28685489 eV
energy without entropy = -91.30239433 energy(sigma->0) = -91.29203470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8326702E-03 (-0.1168570E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0550389 magnetization
Broyden mixing:
rms(total) = 0.12680E-02 rms(broyden)= 0.12672E-02
rms(prec ) = 0.17477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0102
7.1295 3.4481 2.5652 2.1883 1.6360 1.0012 1.0012 1.1468 1.1468 0.9761
0.9761 0.9068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.55063891
-Hartree energ DENC = -3065.35417352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83472267
PAW double counting = 5892.43555679 -5830.96771779
entropy T*S EENTRO = 0.01550506
eigenvalues EBANDS = -567.43737086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28768756 eV
energy without entropy = -91.30319261 energy(sigma->0) = -91.29285591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2868018E-03 (-0.2484776E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0549544 magnetization
Broyden mixing:
rms(total) = 0.63900E-03 rms(broyden)= 0.63891E-03
rms(prec ) = 0.83819E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0806
7.4014 4.1981 2.6099 2.6099 1.8336 1.0324 1.0324 1.1633 1.1633 1.1332
1.0581 0.9474 0.8654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.55063891
-Hartree energ DENC = -3065.33417026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83378532
PAW double counting = 5891.66512976 -5830.19709340
entropy T*S EENTRO = 0.01554144
eigenvalues EBANDS = -567.45695732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28797436 eV
energy without entropy = -91.30351580 energy(sigma->0) = -91.29315484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1169694E-03 (-0.2469943E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0548183 magnetization
Broyden mixing:
rms(total) = 0.45091E-03 rms(broyden)= 0.45037E-03
rms(prec ) = 0.58564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0321
7.6040 4.4189 2.6096 2.4832 1.8873 1.0454 1.0454 1.1535 1.1535 1.2769
0.9868 0.9868 0.8989 0.8989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.55063891
-Hartree energ DENC = -3065.32600661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83368325
PAW double counting = 5892.00828224 -5830.54023889
entropy T*S EENTRO = 0.01556378
eigenvalues EBANDS = -567.46516521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28809133 eV
energy without entropy = -91.30365511 energy(sigma->0) = -91.29327926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1596633E-04 (-0.1942634E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0548305 magnetization
Broyden mixing:
rms(total) = 0.23047E-03 rms(broyden)= 0.23043E-03
rms(prec ) = 0.31389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0382
7.7882 4.6049 2.7056 2.4896 1.9505 1.3442 1.3442 1.0591 1.0591 1.1670
1.1670 1.0220 1.0220 0.9597 0.8896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.55063891
-Hartree energ DENC = -3065.32688688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83386386
PAW double counting = 5892.28019121 -5830.81223652
entropy T*S EENTRO = 0.01554713
eigenvalues EBANDS = -567.46437619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28810729 eV
energy without entropy = -91.30365442 energy(sigma->0) = -91.29328967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.1933448E-04 (-0.3957035E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0548480 magnetization
Broyden mixing:
rms(total) = 0.15200E-03 rms(broyden)= 0.15166E-03
rms(prec ) = 0.20238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0553
7.9365 4.8618 2.8132 2.6570 1.9953 1.9953 1.0852 1.0852 1.1515 1.1515
1.1592 1.1592 1.0067 1.0067 0.9105 0.9105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.55063891
-Hartree energ DENC = -3065.32688543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83389414
PAW double counting = 5892.25894408 -5830.79107292
entropy T*S EENTRO = 0.01553464
eigenvalues EBANDS = -567.46433124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28812663 eV
energy without entropy = -91.30366126 energy(sigma->0) = -91.29330484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7127201E-05 (-0.9824941E-07)
number of electron 50.0000027 magnetization
augmentation part 2.0548480 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.55063891
-Hartree energ DENC = -3065.32742201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83390603
PAW double counting = 5892.39973632 -5830.93196428
entropy T*S EENTRO = 0.01554029
eigenvalues EBANDS = -567.46372020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28813376 eV
energy without entropy = -91.30367404 energy(sigma->0) = -91.29331385
--------------------------------------------------------------------------------------------------------
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 -79.7600 2 -79.7098 3 -79.6933 4 -79.7528 5 -93.1339
6 -93.1654 7 -93.1742 8 -93.1302 9 -39.6837 10 -39.6708
11 -39.6853 12 -39.6469 13 -39.7400 14 -39.7203 15 -40.5595
16 -39.7300 17 -39.6704 18 -40.5459
E-fermi : -5.7211 XC(G=0): -2.5779 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3528 2.00000
2 -23.8219 2.00000
3 -23.7979 2.00000
4 -23.2683 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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--------------------------------------------------------------------------------------------------------
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
13.693 -16.779 -0.029 -0.021 -0.001 0.036 0.026 0.002
-16.779 20.590 0.037 0.026 0.002 -0.046 -0.033 -0.002
-0.029 0.037 -10.255 0.013 -0.040 12.669 -0.017 0.054
-0.021 0.026 0.013 -10.262 0.061 -0.017 12.678 -0.082
-0.001 0.002 -0.040 0.061 -10.368 0.054 -0.082 12.820
0.036 -0.046 12.669 -0.017 0.054 -15.571 0.023 -0.072
0.026 -0.033 -0.017 12.678 -0.082 0.023 -15.583 0.110
0.002 -0.002 0.054 -0.082 12.820 -0.072 0.110 -15.773
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.102 0.068 0.005 0.041 0.028 0.002
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0.005 0.004 0.080 -0.121 2.490 0.055 -0.084 0.427
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0.002 0.001 0.055 -0.084 0.427 0.016 -0.024 0.082
------------------------ 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 328.42592 1151.65716 -381.53456 -73.89072 -140.39581 -686.45463
Hartree 981.65251 1624.31304 459.36311 -54.54921 -90.52658 -446.21916
E(xc) -204.48601 -204.05819 -204.86755 0.03325 -0.17863 -0.61289
Local -1885.04959 -3336.79649 -668.32372 129.42048 223.59585 1109.24974
n-local 14.99532 14.76575 15.75025 -0.75432 0.76548 1.00346
augment 7.40074 6.97632 7.89694 0.07759 0.13281 0.71736
Kinetic 746.76015 733.46186 761.17459 -0.20816 6.52647 22.06750
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7678999 -2.1475020 -3.0078799 0.1289124 -0.0804046 -0.2486299
in kB -4.4346665 -3.4406790 -4.8191570 0.2065406 -0.1288224 -0.3983492
external PRESSURE = -4.2315009 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
-----------------------------------------------------------------------------------------------
-.364E+02 0.175E+03 0.590E+02 0.358E+02 -.187E+03 -.674E+02 0.463E+00 0.118E+02 0.849E+01 0.896E-04 -.125E-03 -.893E-04
-.186E+03 -.658E+02 0.100E+03 0.201E+03 0.716E+02 -.107E+03 -.159E+02 -.590E+01 0.710E+01 0.135E-03 0.777E-04 -.152E-03
0.959E+02 0.546E+02 -.207E+03 -.969E+02 -.605E+02 0.230E+03 0.100E+01 0.598E+01 -.231E+02 -.230E-03 0.127E-03 -.178E-03
0.130E+03 -.123E+03 0.827E+02 -.146E+03 0.124E+03 -.979E+02 0.164E+02 -.371E+00 0.154E+02 0.307E-04 0.209E-03 -.910E-04
0.102E+03 0.147E+03 -.180E+02 -.105E+03 -.150E+03 0.182E+02 0.270E+01 0.281E+01 -.176E+00 -.123E-03 -.406E-03 -.123E-03
-.165E+03 0.886E+02 0.382E+02 0.168E+03 -.903E+02 -.384E+02 -.295E+01 0.181E+01 0.217E+00 0.130E-03 0.443E-03 -.157E-03
0.101E+03 -.108E+03 -.125E+03 -.102E+03 0.110E+03 0.127E+03 0.830E+00 -.208E+01 -.192E+01 -.120E-04 0.504E-03 -.894E-04
-.531E+02 -.160E+03 0.791E+02 0.535E+02 0.163E+03 -.797E+02 -.373E+00 -.306E+01 0.603E+00 0.123E-03 -.243E-03 -.501E-05
0.614E+01 0.406E+02 -.321E+02 -.592E+01 -.431E+02 0.342E+02 -.192E+00 0.257E+01 -.199E+01 -.155E-04 -.700E-04 0.289E-05
0.439E+02 0.195E+02 0.279E+02 -.463E+02 -.198E+02 -.300E+02 0.241E+01 0.275E+00 0.207E+01 -.119E-04 -.213E-04 0.333E-05
-.271E+02 0.262E+02 0.413E+02 0.281E+02 -.276E+02 -.440E+02 -.950E+00 0.144E+01 0.271E+01 0.121E-04 0.947E-05 -.223E-04
-.437E+02 0.126E+02 -.286E+02 0.457E+02 -.129E+02 0.309E+02 -.213E+01 0.244E+00 -.232E+01 0.857E-05 0.278E-04 -.974E-05
0.491E+02 -.196E+02 -.116E+02 -.521E+02 0.203E+02 0.116E+02 0.308E+01 -.844E+00 0.235E-01 0.965E-05 0.192E-04 0.273E-04
-.110E+02 -.289E+02 -.460E+02 0.126E+02 0.304E+02 0.483E+02 -.161E+01 -.145E+01 -.230E+01 -.538E-05 0.572E-04 0.264E-04
-.434E+00 -.993E+01 0.150E+02 0.227E+01 0.136E+02 -.178E+02 -.185E+01 -.375E+01 0.279E+01 0.159E-04 -.256E-04 0.344E-04
0.308E+01 -.263E+02 0.488E+02 -.368E+01 0.274E+02 -.519E+02 0.598E+00 -.993E+00 0.302E+01 0.267E-04 0.687E-05 -.397E-05
-.277E+02 -.412E+02 -.174E+02 0.292E+02 0.435E+02 0.192E+02 -.133E+01 -.221E+01 -.186E+01 -.338E-04 0.188E-06 -.202E-04
0.162E+02 0.872E+01 -.121E+02 -.180E+02 -.125E+02 0.149E+02 0.185E+01 0.375E+01 -.280E+01 0.419E-04 0.245E-04 0.725E-05
-----------------------------------------------------------------------------------------------
-.207E+01 -.100E+02 -.597E+01 -.103E-12 0.178E-13 0.105E-12 0.206E+01 0.100E+02 0.598E+01 0.192E-03 0.615E-03 -.840E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74691 2.28361 4.96046 -0.111950 -0.044077 0.089499
5.96410 4.60509 4.24802 -0.049843 -0.129802 0.020104
3.09108 3.48987 6.75736 -0.009469 0.042885 -0.087236
3.51518 5.50353 5.01398 -0.115095 -0.042093 0.112199
3.34655 2.16177 5.81135 0.030173 0.064953 0.083596
6.15726 2.99476 4.52873 0.083144 0.106919 -0.005594
2.91106 5.10697 6.49826 -0.023776 0.063552 0.030520
4.96013 5.90001 4.33454 0.070444 0.051876 0.005815
3.43560 0.99482 6.71637 0.020248 0.001747 0.068710
2.22635 2.03238 4.84381 -0.009368 -0.042932 -0.073288
6.60281 2.33207 3.27735 0.050485 0.025241 -0.019817
7.15918 2.86915 5.62590 -0.036707 -0.073732 -0.022204
1.47357 5.49487 6.49222 0.036211 -0.085361 0.024474
3.67164 5.80168 7.57590 -0.019901 0.030885 -0.036034
3.41889 9.20988 5.02723 -0.017686 -0.101110 -0.009495
4.68848 6.36233 2.95436 -0.008692 0.084781 -0.049576
5.58889 6.93393 5.20003 0.105848 0.031705 -0.071534
3.14318 8.64847 5.44469 0.005934 0.014561 -0.060139
-----------------------------------------------------------------------------------
total drift: -0.006449 0.013455 0.010902
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2881337564 eV
energy without entropy= -91.3036740430 energy(sigma->0) = -91.29331385
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.219
2 1.236 2.975 0.005 4.215
3 1.240 2.963 0.006 4.209
4 1.239 2.966 0.006 4.211
5 0.674 0.956 0.304 1.935
6 0.671 0.954 0.308 1.933
7 0.675 0.957 0.300 1.932
8 0.675 0.960 0.307 1.942
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.153 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 15.72 1.24 26.14
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.203
User time (sec): 158.404
System time (sec): 0.800
Elapsed time (sec): 159.379
Maximum memory used (kb): 892124.
Average memory used (kb): N/A
Minor page faults: 173063
Major page faults: 0
Voluntary context switches: 2383