./iterations/neb0_image07_iter107_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 01:28:09
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 0.470 0.224 0.492- 5 1.64 6 1.64
2 0.563 0.466 0.406- 8 1.63 6 1.64
3 0.324 0.352 0.678- 5 1.64 7 1.64
4 0.370 0.581 0.543- 8 1.64 7 1.65
5 0.331 0.222 0.578- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.601 0.312 0.447- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.298 0.515 0.675- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.504 0.610 0.451- 16 1.48 17 1.48 2 1.63 4 1.64
9 0.328 0.100 0.663- 5 1.48
10 0.216 0.228 0.485- 5 1.48
11 0.658 0.251 0.324- 6 1.48
12 0.697 0.318 0.560- 6 1.49
13 0.152 0.542 0.666- 7 1.49
14 0.356 0.571 0.800- 7 1.49
15 0.350 0.828 0.431- 18 0.75
16 0.483 0.680 0.322- 8 1.48
17 0.601 0.687 0.533- 8 1.48
18 0.309 0.785 0.478- 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)
0.469776690 0.223939570 0.491888020
0.562927050 0.465688590 0.405802470
0.324305840 0.352297360 0.678070390
0.370487220 0.581065370 0.542810320
0.330803270 0.221978180 0.578434570
0.600954390 0.311906110 0.446511070
0.297940600 0.514572190 0.675185740
0.503763860 0.610342570 0.451150810
0.327621890 0.100103330 0.662512230
0.215743830 0.228340990 0.485297630
0.657747040 0.250835810 0.324193680
0.697296400 0.318091390 0.559649610
0.152009990 0.541959060 0.665611290
0.355990910 0.571435910 0.799570330
0.349730260 0.828016510 0.431280580
0.482647630 0.680148330 0.322281630
0.601084190 0.686925730 0.532753410
0.309255060 0.784870910 0.478054160
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)
0.46977669 0.22393957 0.49188802
0.56292705 0.46568859 0.40580247
0.32430584 0.35229736 0.67807039
0.37048722 0.58106537 0.54281032
0.33080327 0.22197818 0.57843457
0.60095439 0.31190611 0.44651107
0.29794060 0.51457219 0.67518574
0.50376386 0.61034257 0.45115081
0.32762189 0.10010333 0.66251223
0.21574383 0.22834099 0.48529763
0.65774704 0.25083581 0.32419368
0.69729640 0.31809139 0.55964961
0.15200999 0.54195906 0.66561129
0.35599091 0.57143591 0.79957033
0.34973026 0.82801651 0.43128058
0.48264763 0.68014833 0.32228163
0.60108419 0.68692573 0.53275341
0.30925506 0.78487091 0.47805416
position of ions in cartesian coordinates (Angst):
4.69776690 2.23939570 4.91888020
5.62927050 4.65688590 4.05802470
3.24305840 3.52297360 6.78070390
3.70487220 5.81065370 5.42810320
3.30803270 2.21978180 5.78434570
6.00954390 3.11906110 4.46511070
2.97940600 5.14572190 6.75185740
5.03763860 6.10342570 4.51150810
3.27621890 1.00103330 6.62512230
2.15743830 2.28340990 4.85297630
6.57747040 2.50835810 3.24193680
6.97296400 3.18091390 5.59649610
1.52009990 5.41959060 6.65611290
3.55990910 5.71435910 7.99570330
3.49730260 8.28016510 4.31280580
4.82647630 6.80148330 3.22281630
6.01084190 6.86925730 5.32753410
3.09255060 7.84870910 4.78054160
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4067 (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) : 0.3779353E+03 (-0.1428669E+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 = 1118.32232170
-Hartree energ DENC = -2907.06476614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38666338
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00140803
eigenvalues EBANDS = -266.43231282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.93531609 eV
energy without entropy = 377.93672412 energy(sigma->0) = 377.93578543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3745175E+03 (-0.3624503E+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 = 1118.32232170
-Hartree energ DENC = -2907.06476614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38666338
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00565641
eigenvalues EBANDS = -640.95684721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.41784614 eV
energy without entropy = 3.41218973 energy(sigma->0) = 3.41596067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9986314E+02 (-0.9952676E+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 = 1118.32232170
-Hartree energ DENC = -2907.06476614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38666338
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01497003
eigenvalues EBANDS = -740.82930256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.44529560 eV
energy without entropy = -96.46026563 energy(sigma->0) = -96.45028561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4595264E+01 (-0.4584023E+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 = 1118.32232170
-Hartree energ DENC = -2907.06476614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38666338
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01892935
eigenvalues EBANDS = -745.42852545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04055916 eV
energy without entropy = -101.05948852 energy(sigma->0) = -101.04686895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9181022E-01 (-0.9177303E-01)
number of electron 50.0000015 magnetization
augmentation part 2.7044113 magnetization
Broyden mixing:
rms(total) = 0.22849E+01 rms(broyden)= 0.22840E+01
rms(prec ) = 0.27863E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.32232170
-Hartree energ DENC = -2907.06476614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.38666338
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01860326
eigenvalues EBANDS = -745.52000958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13236938 eV
energy without entropy = -101.15097265 energy(sigma->0) = -101.13857047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8684428E+01 (-0.3069523E+01)
number of electron 50.0000015 magnetization
augmentation part 2.1402892 magnetization
Broyden mixing:
rms(total) = 0.11964E+01 rms(broyden)= 0.11960E+01
rms(prec ) = 0.13290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2004
1.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.32232170
-Hartree energ DENC = -3009.45595483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.19071735
PAW double counting = 3178.02723859 -3116.43392130
entropy T*S EENTRO = 0.01961386
eigenvalues EBANDS = -639.75310840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.44794184 eV
energy without entropy = -92.46755569 energy(sigma->0) = -92.45447979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8806646E+00 (-0.1692059E+00)
number of electron 50.0000016 magnetization
augmentation part 2.0510716 magnetization
Broyden mixing:
rms(total) = 0.48171E+00 rms(broyden)= 0.48165E+00
rms(prec ) = 0.58629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
1.1158 1.4445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.32232170
-Hartree energ DENC = -3036.87515333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.39911479
PAW double counting = 4938.62027276 -4877.17020269
entropy T*S EENTRO = 0.01660884
eigenvalues EBANDS = -613.51539049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56727723 eV
energy without entropy = -91.58388607 energy(sigma->0) = -91.57281351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3830589E+00 (-0.5535270E-01)
number of electron 50.0000015 magnetization
augmentation part 2.0703512 magnetization
Broyden mixing:
rms(total) = 0.16344E+00 rms(broyden)= 0.16343E+00
rms(prec ) = 0.22344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.1909 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.32232170
-Hartree energ DENC = -3052.73726559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.69268077
PAW double counting = 5717.54390804 -5656.10759473
entropy T*S EENTRO = 0.01453440
eigenvalues EBANDS = -598.54795413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18421835 eV
energy without entropy = -91.19875275 energy(sigma->0) = -91.18906315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8435336E-01 (-0.1338984E-01)
number of electron 50.0000015 magnetization
augmentation part 2.0728257 magnetization
Broyden mixing:
rms(total) = 0.42517E-01 rms(broyden)= 0.42496E-01
rms(prec ) = 0.86532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5918
2.4569 1.0993 1.0993 1.7119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.32232170
-Hartree energ DENC = -3068.69717339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69098321
PAW double counting = 6026.15265394 -5964.77070875
entropy T*S EENTRO = 0.01423052
eigenvalues EBANDS = -583.44732342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09986499 eV
energy without entropy = -91.11409551 energy(sigma->0) = -91.10460850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9227182E-02 (-0.4761047E-02)
number of electron 50.0000015 magnetization
augmentation part 2.0619328 magnetization
Broyden mixing:
rms(total) = 0.31029E-01 rms(broyden)= 0.31016E-01
rms(prec ) = 0.53783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6295
2.4596 2.4596 0.9352 1.1465 1.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.32232170
-Hartree energ DENC = -3079.06102305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09663483
PAW double counting = 6042.38173159 -5981.01485368
entropy T*S EENTRO = 0.01425276
eigenvalues EBANDS = -573.46485317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09063781 eV
energy without entropy = -91.10489057 energy(sigma->0) = -91.09538873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4429812E-02 (-0.1242712E-02)
number of electron 50.0000015 magnetization
augmentation part 2.0687795 magnetization
Broyden mixing:
rms(total) = 0.13397E-01 rms(broyden)= 0.13389E-01
rms(prec ) = 0.29508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6528
2.8054 2.1476 1.7229 0.9368 1.1522 1.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.32232170
-Hartree energ DENC = -3080.18705465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00075880
PAW double counting = 5958.33080705 -5896.91701390
entropy T*S EENTRO = 0.01415285
eigenvalues EBANDS = -572.29419067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09506762 eV
energy without entropy = -91.10922047 energy(sigma->0) = -91.09978524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3289458E-02 (-0.3551788E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0709133 magnetization
Broyden mixing:
rms(total) = 0.14288E-01 rms(broyden)= 0.14286E-01
rms(prec ) = 0.22272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7689
3.5386 2.6664 1.8362 1.0115 1.0436 1.1429 1.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.32232170
-Hartree energ DENC = -3082.99307746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08160070
PAW double counting = 5970.53163957 -5909.11057834
entropy T*S EENTRO = 0.01412420
eigenvalues EBANDS = -569.57953865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09835708 eV
energy without entropy = -91.11248128 energy(sigma->0) = -91.10306514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.3768656E-02 (-0.2436657E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0668188 magnetization
Broyden mixing:
rms(total) = 0.52984E-02 rms(broyden)= 0.52920E-02
rms(prec ) = 0.96807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8211
4.3606 2.5493 2.2376 1.1329 1.1329 1.0071 1.0071 1.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.32232170
-Hartree energ DENC = -3084.72159613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10613115
PAW double counting = 5975.41243376 -5913.99595334
entropy T*S EENTRO = 0.01411700
eigenvalues EBANDS = -567.87473107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10212573 eV
energy without entropy = -91.11624273 energy(sigma->0) = -91.10683140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2629725E-02 (-0.6248125E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0660563 magnetization
Broyden mixing:
rms(total) = 0.56237E-02 rms(broyden)= 0.56226E-02
rms(prec ) = 0.79265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9008
5.2860 2.5580 2.5580 1.5204 0.9032 1.0841 1.0841 1.0567 1.0567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.32232170
-Hartree energ DENC = -3085.54398415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12942035
PAW double counting = 5986.50358327 -5925.08900943
entropy T*S EENTRO = 0.01411542
eigenvalues EBANDS = -567.07635380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10475546 eV
energy without entropy = -91.11887087 energy(sigma->0) = -91.10946060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2608080E-02 (-0.3107596E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0665284 magnetization
Broyden mixing:
rms(total) = 0.32637E-02 rms(broyden)= 0.32633E-02
rms(prec ) = 0.45397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0049
6.4191 2.8358 2.5029 2.0308 1.1276 1.1276 0.9500 0.9500 1.0527 1.0527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.32232170
-Hartree energ DENC = -3085.70648374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12550879
PAW double counting = 5983.36613490 -5921.95246699
entropy T*S EENTRO = 0.01413241
eigenvalues EBANDS = -566.91166180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10736354 eV
energy without entropy = -91.12149595 energy(sigma->0) = -91.11207434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9750981E-03 (-0.3561119E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0681667 magnetization
Broyden mixing:
rms(total) = 0.28387E-02 rms(broyden)= 0.28367E-02
rms(prec ) = 0.36702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0069
6.6579 3.0897 2.5730 1.9789 1.1558 1.1558 1.2822 1.1623 1.1623 0.9291
0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.32232170
-Hartree energ DENC = -3085.47508704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10702544
PAW double counting = 5975.23351593 -5913.81659448
entropy T*S EENTRO = 0.01412472
eigenvalues EBANDS = -567.12879610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10833864 eV
energy without entropy = -91.12246335 energy(sigma->0) = -91.11304688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4808697E-03 (-0.1421195E-04)
number of electron 50.0000015 magnetization
augmentation part 2.0673501 magnetization
Broyden mixing:
rms(total) = 0.98217E-03 rms(broyden)= 0.98035E-03
rms(prec ) = 0.13643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0195
7.1038 3.4249 2.4925 2.3827 1.6938 1.0999 1.0999 1.1048 1.1048 0.9272
0.9272 0.8729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.32232170
-Hartree energ DENC = -3085.54952139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11140419
PAW double counting = 5979.04759791 -5917.63198294
entropy T*S EENTRO = 0.01411226
eigenvalues EBANDS = -567.05790244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10881951 eV
energy without entropy = -91.12293177 energy(sigma->0) = -91.11352359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1794084E-03 (-0.2636076E-05)
number of electron 50.0000015 magnetization
augmentation part 2.0674130 magnetization
Broyden mixing:
rms(total) = 0.73510E-03 rms(broyden)= 0.73498E-03
rms(prec ) = 0.95277E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0563
7.3954 4.0416 2.4977 2.4977 1.9229 1.0907 1.0907 1.1485 1.1485 1.0268
1.0268 0.9225 0.9225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.32232170
-Hartree energ DENC = -3085.49081641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10841106
PAW double counting = 5978.42314251 -5917.00689416
entropy T*S EENTRO = 0.01411649
eigenvalues EBANDS = -567.11443130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10899891 eV
energy without entropy = -91.12311540 energy(sigma->0) = -91.11370441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.7414984E-04 (-0.1323224E-05)
number of electron 50.0000015 magnetization
augmentation part 2.0673585 magnetization
Broyden mixing:
rms(total) = 0.19195E-03 rms(broyden)= 0.19116E-03
rms(prec ) = 0.31395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0445
7.6772 4.3410 2.6480 2.4768 1.6589 1.1087 1.1087 1.4567 1.1778 1.1778
0.9796 0.9796 0.9159 0.9159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.32232170
-Hartree energ DENC = -3085.49326457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10898755
PAW double counting = 5978.97323071 -5917.55724889
entropy T*S EENTRO = 0.01412385
eigenvalues EBANDS = -567.11237461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10907306 eV
energy without entropy = -91.12319691 energy(sigma->0) = -91.11378101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.3718275E-04 (-0.4047557E-06)
number of electron 50.0000015 magnetization
augmentation part 2.0673831 magnetization
Broyden mixing:
rms(total) = 0.13625E-03 rms(broyden)= 0.13617E-03
rms(prec ) = 0.20341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0671
7.8462 4.6789 2.7686 2.3196 2.0443 2.0443 1.0994 1.0994 1.1574 1.1574
1.0313 1.0313 0.9527 0.9527 0.8225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.32232170
-Hartree energ DENC = -3085.48929466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10874392
PAW double counting = 5979.04668092 -5917.63074287
entropy T*S EENTRO = 0.01412299
eigenvalues EBANDS = -567.11609343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10911025 eV
energy without entropy = -91.12323323 energy(sigma->0) = -91.11381791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.1965769E-04 (-0.2157200E-06)
number of electron 50.0000015 magnetization
augmentation part 2.0673992 magnetization
Broyden mixing:
rms(total) = 0.87791E-04 rms(broyden)= 0.87763E-04
rms(prec ) = 0.11659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0803
7.8944 5.0122 2.9621 2.6194 2.0334 1.6769 1.6769 1.1182 1.1182 1.1780
1.1780 1.0471 1.0471 0.9291 0.8965 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.32232170
-Hartree energ DENC = -3085.49145512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10893061
PAW double counting = 5979.20416252 -5917.78826473
entropy T*S EENTRO = 0.01412181
eigenvalues EBANDS = -567.11409790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10912990 eV
energy without entropy = -91.12325172 energy(sigma->0) = -91.11383718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.5066500E-05 (-0.7536593E-07)
number of electron 50.0000015 magnetization
augmentation part 2.0673992 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.32232170
-Hartree energ DENC = -3085.49124979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10898564
PAW double counting = 5979.14374589 -5917.72785570
entropy T*S EENTRO = 0.01412099
eigenvalues EBANDS = -567.11435490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10913497 eV
energy without entropy = -91.12325596 energy(sigma->0) = -91.11384197
--------------------------------------------------------------------------------------------------------
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 -79.7146 2 -79.6329 3 -79.7188 4 -79.7405 5 -93.1104
6 -93.0741 7 -93.2058 8 -93.1003 9 -39.7243 10 -39.6716
11 -39.6423 12 -39.6170 13 -39.7345 14 -39.7393 15 -40.4228
16 -39.6721 17 -39.6527 18 -40.5043
E-fermi : -5.7073 XC(G=0): -2.5771 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3546 2.00000
2 -23.8366 2.00000
3 -23.7814 2.00000
4 -23.2388 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.767 20.574 0.052 0.026 -0.006 -0.065 -0.033 0.008
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0.005 -0.006 -0.040 0.062 -10.350 0.054 -0.083 12.796
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0.025 -0.033 -0.018 12.669 -0.083 0.025 -15.570 0.112
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total augmentation occupancy for first ion, spin component: 1
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-0.007 -0.003 0.055 -0.085 0.414 0.016 -0.024 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 104.60235 1252.23533 -238.51747 -51.55844 -73.76949 -742.58672
Hartree 814.23541 1694.80121 576.45891 -47.30646 -49.67827 -481.77902
E(xc) -204.83971 -204.24437 -205.10495 -0.02868 -0.13868 -0.67628
Local -1497.37281 -3506.05918 -926.47001 100.94581 119.43438 1199.27217
n-local 14.12112 14.89386 15.70403 0.48183 0.35229 0.53074
augment 7.74702 6.93331 7.89216 -0.13605 0.09546 0.77630
Kinetic 752.15978 733.58073 759.56852 -4.07472 4.25440 24.88355
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8137873 -0.3260647 -2.9357558 -1.6767148 0.5500893 0.4207333
in kB -2.9060089 -0.5224135 -4.7036014 -2.6863944 0.8813406 0.6740893
external PRESSURE = -2.7106746 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
-----------------------------------------------------------------------------------------------
-.380E+02 0.191E+03 0.652E+02 0.400E+02 -.208E+03 -.735E+02 -.183E+01 0.166E+02 0.817E+01 0.480E-04 -.416E-04 0.877E-04
-.132E+03 -.414E+02 0.161E+03 0.136E+03 0.427E+02 -.179E+03 -.405E+01 -.164E+01 0.178E+02 0.124E-03 0.920E-04 -.418E-04
0.760E+02 0.650E+02 -.196E+03 -.720E+02 -.712E+02 0.216E+03 -.403E+01 0.630E+01 -.198E+02 -.118E-03 -.378E-04 0.272E-03
0.951E+02 -.142E+03 0.930E+01 -.107E+03 0.149E+03 -.165E+02 0.115E+02 -.644E+01 0.735E+01 0.104E-03 0.151E-03 0.229E-03
0.117E+03 0.145E+03 -.114E+02 -.120E+03 -.147E+03 0.111E+02 0.268E+01 0.174E+01 0.291E+00 -.166E-03 0.241E-04 0.232E-03
-.167E+03 0.809E+02 0.389E+02 0.171E+03 -.813E+02 -.391E+02 -.351E+01 0.346E+00 0.156E+00 0.137E-03 0.359E-04 -.584E-04
0.107E+03 -.897E+02 -.135E+03 -.109E+03 0.911E+02 0.138E+03 0.189E+01 -.133E+01 -.277E+01 -.335E-04 -.126E-03 0.212E-03
-.717E+02 -.161E+03 0.600E+02 0.749E+02 0.163E+03 -.612E+02 -.309E+01 -.181E+01 0.127E+01 0.796E-04 0.105E-03 -.558E-04
0.109E+02 0.423E+02 -.280E+02 -.109E+02 -.450E+02 0.299E+02 0.737E-01 0.266E+01 -.184E+01 -.263E-04 -.416E-04 0.379E-04
0.461E+02 0.149E+02 0.276E+02 -.486E+02 -.148E+02 -.298E+02 0.249E+01 -.140E+00 0.201E+01 -.431E-04 -.607E-05 0.111E-04
-.305E+02 0.245E+02 0.404E+02 0.317E+02 -.260E+02 -.431E+02 -.123E+01 0.130E+01 0.270E+01 0.309E-04 -.247E-04 -.519E-04
-.459E+02 0.782E+01 -.293E+02 0.480E+02 -.777E+01 0.317E+02 -.205E+01 -.151E+00 -.240E+01 0.492E-04 0.885E-05 0.396E-04
0.512E+02 -.157E+02 -.105E+02 -.543E+02 0.162E+02 0.102E+02 0.312E+01 -.583E+00 0.196E+00 -.335E-04 -.948E-05 0.460E-04
-.639E+01 -.238E+02 -.489E+02 0.766E+01 0.251E+02 0.516E+02 -.124E+01 -.122E+01 -.269E+01 0.654E-05 0.134E-04 0.548E-04
0.484E-01 -.294E+02 0.229E+02 0.241E+01 0.325E+02 -.259E+02 -.265E+01 -.289E+01 0.313E+01 0.140E-04 0.227E-04 0.176E-04
-.103E+01 -.307E+02 0.451E+02 0.337E+00 0.323E+02 -.479E+02 0.375E+00 -.150E+01 0.285E+01 0.162E-04 0.439E-04 -.452E-04
-.383E+02 -.347E+02 -.185E+02 0.405E+02 0.364E+02 0.203E+02 -.209E+01 -.166E+01 -.174E+01 0.516E-05 0.320E-04 0.720E-05
0.282E+02 -.152E+02 -.398E+01 -.310E+02 0.127E+02 0.702E+01 0.276E+01 0.290E+01 -.312E+01 0.209E-04 0.479E-04 0.114E-04
-----------------------------------------------------------------------------------------------
0.841E+00 -.124E+02 -.116E+02 0.604E-13 0.114E-12 -.409E-13 -.848E+00 0.125E+02 0.116E+02 0.215E-03 0.289E-03 0.101E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69777 2.23940 4.91888 0.134844 -0.015055 -0.122472
5.62927 4.65689 4.05802 0.232636 -0.344440 -0.107012
3.24306 3.52297 6.78070 -0.032229 0.137865 0.192865
3.70487 5.81065 5.42810 -0.259928 -0.023580 0.133283
3.30803 2.21978 5.78435 -0.045988 -0.007648 0.028395
6.00954 3.11906 4.46511 0.109090 -0.032127 -0.039389
2.97941 5.14572 6.75186 0.100054 0.063974 -0.181641
5.03764 6.10343 4.51151 0.108484 -0.006689 0.036803
3.27622 1.00103 6.62512 0.030166 -0.061896 0.026273
2.15744 2.28341 4.85298 -0.095871 -0.057227 -0.130354
6.57747 2.50836 3.24194 0.042208 -0.148231 0.012890
6.97296 3.18091 5.59650 0.058166 -0.106782 0.049085
1.52010 5.41959 6.65611 0.016558 0.004639 -0.040174
3.55991 5.71436 7.99570 0.033076 0.007361 0.000192
3.49730 8.28017 4.31281 -0.191072 0.206166 0.047855
4.82648 6.80148 3.22282 -0.316067 0.048524 0.052334
6.01084 6.86926 5.32753 0.096140 0.023382 0.127246
3.09255 7.84871 4.78054 -0.020268 0.311764 -0.086180
-----------------------------------------------------------------------------------
total drift: -0.006799 0.008677 -0.006061
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1091349707 eV
energy without entropy= -91.1232559610 energy(sigma->0) = -91.11384197
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.218
2 1.236 2.986 0.005 4.227
3 1.238 2.972 0.005 4.215
4 1.233 2.980 0.004 4.217
5 0.674 0.965 0.311 1.950
6 0.672 0.962 0.311 1.945
7 0.672 0.953 0.303 1.929
8 0.674 0.964 0.314 1.953
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.154
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.77 1.26 26.20
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): 158.273
User time (sec): 157.437
System time (sec): 0.836
Elapsed time (sec): 158.453
Maximum memory used (kb): 888420.
Average memory used (kb): N/A
Minor page faults: 148814
Major page faults: 0
Voluntary context switches: 4227