./iterations/neb0_image07_iter42_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:25:46
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 0.222 0.483- 5 1.63 6 1.63
2 0.547 0.462 0.400- 6 1.63 8 1.65
3 0.333 0.358 0.670- 7 1.62 5 1.65
4 0.364 0.590 0.549- 7 1.65 8 1.68
5 0.333 0.226 0.571- 9 1.47 10 1.48 1 1.63 3 1.65
6 0.599 0.313 0.442- 11 1.47 12 1.47 2 1.63 1 1.63
7 0.297 0.515 0.679- 14 1.49 13 1.49 3 1.62 4 1.65
8 0.501 0.610 0.454- 16 1.51 17 1.51 2 1.65 4 1.68
9 0.329 0.110 0.660- 5 1.47
10 0.216 0.234 0.480- 5 1.48
11 0.663 0.249 0.327- 6 1.47
12 0.693 0.330 0.554- 6 1.47
13 0.149 0.532 0.684- 7 1.49
14 0.348 0.568 0.809- 7 1.49
15 0.343 0.808 0.417- 18 0.76
16 0.493 0.683 0.322- 8 1.51
17 0.601 0.682 0.542- 8 1.51
18 0.330 0.782 0.487- 15 0.76
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)
0.469574310 0.221706110 0.482831690
0.547483850 0.461963120 0.399999320
0.333416860 0.357768240 0.670363330
0.364361520 0.589915230 0.549073430
0.332606460 0.226259450 0.571226340
0.598797330 0.313063280 0.442022790
0.296869160 0.515308420 0.679321010
0.500689830 0.610372610 0.453849430
0.329429570 0.109517780 0.659759180
0.216122650 0.233662340 0.480479490
0.663398800 0.248661190 0.327111300
0.693270560 0.329555640 0.554088780
0.148600390 0.532023560 0.683938680
0.348017120 0.567867540 0.809273890
0.343478220 0.808127940 0.416505340
0.493158320 0.682901710 0.322125020
0.600814400 0.681752360 0.541926150
0.329996800 0.782091450 0.487162820
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)
0.46957431 0.22170611 0.48283169
0.54748385 0.46196312 0.39999932
0.33341686 0.35776824 0.67036333
0.36436152 0.58991523 0.54907343
0.33260646 0.22625945 0.57122634
0.59879733 0.31306328 0.44202279
0.29686916 0.51530842 0.67932101
0.50068983 0.61037261 0.45384943
0.32942957 0.10951778 0.65975918
0.21612265 0.23366234 0.48047949
0.66339880 0.24866119 0.32711130
0.69327056 0.32955564 0.55408878
0.14860039 0.53202356 0.68393868
0.34801712 0.56786754 0.80927389
0.34347822 0.80812794 0.41650534
0.49315832 0.68290171 0.32212502
0.60081440 0.68175236 0.54192615
0.32999680 0.78209145 0.48716282
position of ions in cartesian coordinates (Angst):
4.69574310 2.21706110 4.82831690
5.47483850 4.61963120 3.99999320
3.33416860 3.57768240 6.70363330
3.64361520 5.89915230 5.49073430
3.32606460 2.26259450 5.71226340
5.98797330 3.13063280 4.42022790
2.96869160 5.15308420 6.79321010
5.00689830 6.10372610 4.53849430
3.29429570 1.09517780 6.59759180
2.16122650 2.33662340 4.80479490
6.63398800 2.48661190 3.27111300
6.93270560 3.29555640 5.54088780
1.48600390 5.32023560 6.83938680
3.48017120 5.67867540 8.09273890
3.43478220 8.08127940 4.16505340
4.93158320 6.82901710 3.22125020
6.00814400 6.81752360 5.41926150
3.29996800 7.82091450 4.87162820
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3755292E+03 (-0.1432014E+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 = 1138.40618505
-Hartree energ DENC = -2927.10174369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47965900
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00233362
eigenvalues EBANDS = -268.97736801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.52921671 eV
energy without entropy = 375.53155033 energy(sigma->0) = 375.52999459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3716110E+03 (-0.3585336E+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 = 1138.40618505
-Hartree energ DENC = -2927.10174369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47965900
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00507109
eigenvalues EBANDS = -640.59581395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.91817549 eV
energy without entropy = 3.91310440 energy(sigma->0) = 3.91648512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1000991E+03 (-0.9975949E+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 = 1138.40618505
-Hartree energ DENC = -2927.10174369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47965900
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01371847
eigenvalues EBANDS = -740.70359221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.18095539 eV
energy without entropy = -96.19467386 energy(sigma->0) = -96.18552821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4540093E+01 (-0.4528537E+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 = 1138.40618505
-Hartree energ DENC = -2927.10174369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47965900
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01547234
eigenvalues EBANDS = -745.24543913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.72104844 eV
energy without entropy = -100.73652078 energy(sigma->0) = -100.72620589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8975968E-01 (-0.8972917E-01)
number of electron 50.0000147 magnetization
augmentation part 2.7015669 magnetization
Broyden mixing:
rms(total) = 0.22817E+01 rms(broyden)= 0.22808E+01
rms(prec ) = 0.27824E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40618505
-Hartree energ DENC = -2927.10174369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47965900
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01528672
eigenvalues EBANDS = -745.33501319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.81080813 eV
energy without entropy = -100.82609485 energy(sigma->0) = -100.81590370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8656506E+01 (-0.3050496E+01)
number of electron 50.0000125 magnetization
augmentation part 2.1367004 magnetization
Broyden mixing:
rms(total) = 0.11933E+01 rms(broyden)= 0.11929E+01
rms(prec ) = 0.13258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
1.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40618505
-Hartree energ DENC = -3029.21681130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.24856761
PAW double counting = 3174.31485198 -3112.71235856
entropy T*S EENTRO = 0.02084604
eigenvalues EBANDS = -639.85073405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.15430205 eV
energy without entropy = -92.17514809 energy(sigma->0) = -92.16125073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8762302E+00 (-0.1692627E+00)
number of electron 50.0000124 magnetization
augmentation part 2.0474415 magnetization
Broyden mixing:
rms(total) = 0.48132E+00 rms(broyden)= 0.48125E+00
rms(prec ) = 0.58567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
1.1137 1.4471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40618505
-Hartree energ DENC = -3056.60804346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.43884835
PAW double counting = 4925.62859860 -4864.16428953
entropy T*S EENTRO = 0.01963663
eigenvalues EBANDS = -613.63415864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27807181 eV
energy without entropy = -91.29770844 energy(sigma->0) = -91.28461736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3807143E+00 (-0.5515293E-01)
number of electron 50.0000124 magnetization
augmentation part 2.0668591 magnetization
Broyden mixing:
rms(total) = 0.16402E+00 rms(broyden)= 0.16400E+00
rms(prec ) = 0.22405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.1859 1.1122 1.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40618505
-Hartree energ DENC = -3072.50396387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.72283306
PAW double counting = 5703.78307249 -5642.33036872
entropy T*S EENTRO = 0.01741600
eigenvalues EBANDS = -598.62768266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89735747 eV
energy without entropy = -90.91477347 energy(sigma->0) = -90.90316280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8495470E-01 (-0.1317628E-01)
number of electron 50.0000124 magnetization
augmentation part 2.0692919 magnetization
Broyden mixing:
rms(total) = 0.43162E-01 rms(broyden)= 0.43139E-01
rms(prec ) = 0.87201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5658
2.4246 1.0983 1.0983 1.6421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40618505
-Hartree energ DENC = -3088.43661166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71131491
PAW double counting = 6010.84216657 -5949.44330503
entropy T*S EENTRO = 0.01724443
eigenvalues EBANDS = -583.54454822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81240277 eV
energy without entropy = -90.82964720 energy(sigma->0) = -90.81815091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9529299E-02 (-0.4279683E-02)
number of electron 50.0000124 magnetization
augmentation part 2.0595317 magnetization
Broyden mixing:
rms(total) = 0.30112E-01 rms(broyden)= 0.30100E-01
rms(prec ) = 0.54336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6552
2.4776 2.4776 0.9648 1.1780 1.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40618505
-Hartree energ DENC = -3098.13552457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09131023
PAW double counting = 6031.14648777 -5969.76212949
entropy T*S EENTRO = 0.01774732
eigenvalues EBANDS = -574.20210098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80287347 eV
energy without entropy = -90.82062079 energy(sigma->0) = -90.80878924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.5127122E-02 (-0.1483760E-02)
number of electron 50.0000124 magnetization
augmentation part 2.0676411 magnetization
Broyden mixing:
rms(total) = 0.18222E-01 rms(broyden)= 0.18212E-01
rms(prec ) = 0.32976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5608
2.4832 2.4832 1.1824 1.1824 0.9225 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40618505
-Hartree energ DENC = -3099.79662981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00360362
PAW double counting = 5941.92475553 -5880.49111462
entropy T*S EENTRO = 0.01787468
eigenvalues EBANDS = -572.50782623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80800059 eV
energy without entropy = -90.82587527 energy(sigma->0) = -90.81395882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1377302E-02 (-0.2277711E-03)
number of electron 50.0000124 magnetization
augmentation part 2.0665765 magnetization
Broyden mixing:
rms(total) = 0.12908E-01 rms(broyden)= 0.12908E-01
rms(prec ) = 0.23714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6367
2.9502 2.5881 1.4255 0.9519 1.2207 1.1603 1.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40618505
-Hartree energ DENC = -3102.00760214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08849188
PAW double counting = 5962.48424558 -5901.05414626
entropy T*S EENTRO = 0.01779939
eigenvalues EBANDS = -570.37950259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80937790 eV
energy without entropy = -90.82717728 energy(sigma->0) = -90.81531102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.4575821E-02 (-0.4724627E-03)
number of electron 50.0000124 magnetization
augmentation part 2.0621066 magnetization
Broyden mixing:
rms(total) = 0.81763E-02 rms(broyden)= 0.81663E-02
rms(prec ) = 0.13427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6876
3.6830 2.4135 2.2260 1.1335 1.1335 0.9451 0.9832 0.9832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40618505
-Hartree energ DENC = -3104.52651469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14242911
PAW double counting = 5970.70970258 -5909.27856077
entropy T*S EENTRO = 0.01764229
eigenvalues EBANDS = -567.91998847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81395372 eV
energy without entropy = -90.83159600 energy(sigma->0) = -90.81983448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1532008E-02 (-0.7007748E-04)
number of electron 50.0000124 magnetization
augmentation part 2.0633503 magnetization
Broyden mixing:
rms(total) = 0.52770E-02 rms(broyden)= 0.52765E-02
rms(prec ) = 0.88154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7993
4.6624 2.6072 2.2718 0.9573 1.0865 1.2030 1.2030 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40618505
-Hartree energ DENC = -3104.97729930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14441830
PAW double counting = 5969.68741199 -5908.25206972
entropy T*S EENTRO = 0.01770635
eigenvalues EBANDS = -567.47698958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81548573 eV
energy without entropy = -90.83319207 energy(sigma->0) = -90.82138784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) :-0.3261875E-02 (-0.9461332E-04)
number of electron 50.0000124 magnetization
augmentation part 2.0635334 magnetization
Broyden mixing:
rms(total) = 0.34508E-02 rms(broyden)= 0.34468E-02
rms(prec ) = 0.52614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8442
5.6426 2.6881 2.2505 1.6302 1.1208 1.1208 0.9400 0.9400 1.0546 1.0546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40618505
-Hartree energ DENC = -3105.37119426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14366212
PAW double counting = 5968.58093849 -5907.14895021
entropy T*S EENTRO = 0.01785482
eigenvalues EBANDS = -567.08239481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81874760 eV
energy without entropy = -90.83660242 energy(sigma->0) = -90.82469921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1084975E-02 (-0.1283369E-04)
number of electron 50.0000124 magnetization
augmentation part 2.0637823 magnetization
Broyden mixing:
rms(total) = 0.28188E-02 rms(broyden)= 0.28186E-02
rms(prec ) = 0.40377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8524
6.1443 2.7177 2.5287 1.7672 1.0212 1.0212 0.9191 1.0628 1.0628 1.0656
1.0656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40618505
-Hartree energ DENC = -3105.39743473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13792391
PAW double counting = 5965.99010115 -5904.55719349
entropy T*S EENTRO = 0.01781079
eigenvalues EBANDS = -567.05237645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81983257 eV
energy without entropy = -90.83764336 energy(sigma->0) = -90.82576950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.8566434E-03 (-0.1501186E-04)
number of electron 50.0000124 magnetization
augmentation part 2.0639566 magnetization
Broyden mixing:
rms(total) = 0.10773E-02 rms(broyden)= 0.10752E-02
rms(prec ) = 0.17876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9969
7.1233 3.3279 2.5834 2.1565 1.1014 1.1014 1.3845 1.1108 1.1108 0.9300
1.0167 1.0167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40618505
-Hartree energ DENC = -3105.42796173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13718787
PAW double counting = 5967.56312445 -5906.13029498
entropy T*S EENTRO = 0.01773957
eigenvalues EBANDS = -567.02182064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82068922 eV
energy without entropy = -90.83842879 energy(sigma->0) = -90.82660241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.5735730E-03 (-0.7067107E-05)
number of electron 50.0000124 magnetization
augmentation part 2.0640304 magnetization
Broyden mixing:
rms(total) = 0.11462E-02 rms(broyden)= 0.11459E-02
rms(prec ) = 0.14030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9880
7.3092 3.7516 2.5147 2.3289 1.5497 1.0557 1.0557 1.0743 1.0743 1.1265
1.1265 0.9384 0.9384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40618505
-Hartree energ DENC = -3105.32898185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13088615
PAW double counting = 5966.71837364 -5905.28545865
entropy T*S EENTRO = 0.01773104
eigenvalues EBANDS = -567.11514936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82126279 eV
energy without entropy = -90.83899383 energy(sigma->0) = -90.82717314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.9832143E-04 (-0.4487696E-06)
number of electron 50.0000124 magnetization
augmentation part 2.0640315 magnetization
Broyden mixing:
rms(total) = 0.88740E-03 rms(broyden)= 0.88738E-03
rms(prec ) = 0.11158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0757
7.6361 4.4199 2.7230 2.2108 2.2108 1.1064 1.1064 1.1183 1.1183 1.2197
1.2197 0.9526 1.0091 1.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40618505
-Hartree energ DENC = -3105.31951254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13033380
PAW double counting = 5967.07823560 -5905.64502066
entropy T*S EENTRO = 0.01773392
eigenvalues EBANDS = -567.12446748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82136111 eV
energy without entropy = -90.83909503 energy(sigma->0) = -90.82727242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 459
total energy-change (2. order) :-0.8767277E-04 (-0.2487851E-05)
number of electron 50.0000124 magnetization
augmentation part 2.0637570 magnetization
Broyden mixing:
rms(total) = 0.51939E-03 rms(broyden)= 0.51880E-03
rms(prec ) = 0.64547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9403
7.6300 4.4165 2.7207 2.2100 2.2100 1.1065 1.1065 1.1173 1.1173 1.2180
1.2180 0.9528 1.0091 1.0091 0.0628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40618505
-Hartree energ DENC = -3105.34708813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13290032
PAW double counting = 5968.41488041 -5906.98227494
entropy T*S EENTRO = 0.01776322
eigenvalues EBANDS = -567.09896591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82144879 eV
energy without entropy = -90.83921201 energy(sigma->0) = -90.82736986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1498523E-05 (-0.3491526E-06)
number of electron 50.0000124 magnetization
augmentation part 2.0637570 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.40618505
-Hartree energ DENC = -3105.34562555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13279431
PAW double counting = 5968.31748087 -5906.88486816
entropy T*S EENTRO = 0.01776250
eigenvalues EBANDS = -567.10033050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82145028 eV
energy without entropy = -90.83921278 energy(sigma->0) = -90.82737112
--------------------------------------------------------------------------------------------------------
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 -79.7164 2 -79.6670 3 -79.7022 4 -79.7385 5 -93.0866
6 -93.0231 7 -93.1117 8 -93.3335 9 -39.7334 10 -39.7599
11 -39.7304 12 -39.6806 13 -39.6127 14 -39.5835 15 -40.3092
16 -39.6502 17 -39.6570 18 -40.4653
E-fermi : -5.7485 XC(G=0): -2.5668 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3922 2.00000
2 -23.8525 2.00000
3 -23.7968 2.00000
4 -23.2367 2.00000
5 -14.3048 2.00000
6 -13.0772 2.00000
7 -13.0327 2.00000
8 -11.0580 2.00000
9 -10.5002 2.00000
10 -9.9726 2.00000
11 -9.6401 2.00000
12 -9.3140 2.00000
13 -9.2271 2.00000
14 -8.9497 2.00000
15 -8.5386 2.00000
16 -8.4441 2.00000
17 -8.0646 2.00000
18 -7.6378 2.00000
19 -7.5571 2.00000
20 -7.1342 2.00000
21 -6.8782 2.00000
22 -6.6622 2.00000
23 -6.1954 2.00698
24 -6.1603 2.01316
25 -5.9068 1.97563
26 0.1611 0.00000
27 0.3060 0.00000
28 0.4944 0.00000
29 0.6272 0.00000
30 0.7576 0.00000
31 1.3251 0.00000
32 1.4469 0.00000
33 1.4829 0.00000
34 1.5153 0.00000
35 1.7417 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3926 2.00000
2 -23.8529 2.00000
3 -23.7973 2.00000
4 -23.2372 2.00000
5 -14.3049 2.00000
6 -13.0776 2.00000
7 -13.0331 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
13.682 -16.765 -0.045 -0.024 0.004 0.057 0.030 -0.005
-16.765 20.571 0.058 0.030 -0.005 -0.073 -0.038 0.007
-0.045 0.058 -10.254 0.011 -0.039 12.667 -0.014 0.052
-0.024 0.030 0.011 -10.255 0.060 -0.014 12.668 -0.081
0.004 -0.005 -0.039 0.060 -10.351 0.052 -0.081 12.796
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0.030 -0.038 -0.014 12.668 -0.081 0.019 -15.568 0.108
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total augmentation occupancy for first ion, spin component: 1
3.028 0.582 0.162 0.082 -0.016 0.066 0.033 -0.006
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0.162 0.146 2.286 -0.026 0.078 0.286 -0.015 0.053
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-0.006 -0.003 0.053 -0.083 0.416 0.015 -0.023 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 46.73611 1272.84280 -181.17488 -73.09930 -38.13271 -732.95448
Hartree 769.50826 1715.86189 619.93878 -55.40098 -32.46333 -478.71462
E(xc) -204.90144 -204.24012 -204.99095 -0.12260 -0.09848 -0.58367
Local -1396.90289 -3549.09204 -1023.93831 127.11584 68.77635 1189.80967
n-local 14.68215 14.65330 15.82351 0.59794 1.00013 -0.84222
augment 7.65891 7.05542 7.74202 -0.03636 -0.13101 0.79658
Kinetic 753.38852 737.15032 755.03508 -0.75300 0.15228 23.58087
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2973403 1.7646275 -4.0317017 -1.6984536 -0.8967662 1.0921157
in kB -3.6807465 2.8272462 -6.4595011 -2.7212239 -1.4367785 1.7497630
external PRESSURE = -2.4376671 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 0.202E+03 0.710E+02 0.380E+02 -.220E+03 -.808E+02 -.158E+01 0.183E+02 0.973E+01 -.453E-03 -.200E-02 -.698E-03
-.108E+03 -.441E+02 0.174E+03 0.107E+03 0.456E+02 -.194E+03 0.162E+01 -.107E+01 0.198E+02 0.140E-03 -.103E-02 -.139E-02
0.613E+02 0.708E+02 -.192E+03 -.536E+02 -.779E+02 0.209E+03 -.761E+01 0.649E+01 -.173E+02 0.122E-03 -.523E-03 0.488E-03
0.947E+02 -.153E+03 0.341E+01 -.106E+03 0.163E+03 -.108E+02 0.117E+02 -.977E+01 0.708E+01 -.306E-02 0.179E-02 -.220E-03
0.124E+03 0.142E+03 -.120E+02 -.126E+03 -.144E+03 0.123E+02 0.221E+01 0.239E+01 0.248E-01 0.123E-02 0.673E-03 0.725E-04
-.177E+03 0.752E+02 0.382E+02 0.181E+03 -.754E+02 -.381E+02 -.315E+01 0.165E+00 -.158E+00 -.816E-03 -.220E-02 0.580E-03
0.111E+03 -.884E+02 -.141E+03 -.113E+03 0.883E+02 0.145E+03 0.167E+01 0.667E+00 -.298E+01 0.840E-03 -.858E-04 -.153E-02
-.776E+02 -.155E+03 0.534E+02 0.819E+02 0.157E+03 -.551E+02 -.420E+01 -.198E+01 0.173E+01 -.207E-02 0.126E-02 0.154E-02
0.113E+02 0.427E+02 -.297E+02 -.114E+02 -.457E+02 0.319E+02 0.583E-01 0.262E+01 -.203E+01 0.312E-05 -.177E-03 0.853E-04
0.470E+02 0.145E+02 0.270E+02 -.497E+02 -.144E+02 -.291E+02 0.254E+01 -.158E+00 0.198E+01 -.103E-03 -.259E-04 -.646E-04
-.333E+02 0.246E+02 0.385E+02 0.349E+02 -.261E+02 -.414E+02 -.146E+01 0.146E+01 0.260E+01 0.119E-03 -.262E-03 -.192E-03
-.469E+02 0.523E+01 -.293E+02 0.491E+02 -.495E+01 0.320E+02 -.208E+01 -.387E+00 -.243E+01 0.209E-03 -.762E-04 0.239E-03
0.510E+02 -.127E+02 -.144E+02 -.541E+02 0.131E+02 0.142E+02 0.312E+01 -.331E+00 -.181E+00 -.152E-03 0.547E-04 0.313E-04
-.440E+01 -.220E+02 -.494E+02 0.565E+01 0.231E+02 0.521E+02 -.102E+01 -.109E+01 -.278E+01 0.314E-04 0.129E-03 0.158E-03
0.917E+01 -.278E+02 0.315E+02 -.859E+01 0.297E+02 -.357E+02 -.786E+00 -.167E+01 0.452E+01 0.284E-04 0.770E-05 0.129E-03
-.537E+01 -.311E+02 0.439E+02 0.494E+01 0.325E+02 -.462E+02 0.336E-01 -.144E+01 0.275E+01 -.359E-04 0.346E-03 -.262E-03
-.392E+02 -.324E+02 -.197E+02 0.410E+02 0.335E+02 0.212E+02 -.199E+01 -.147E+01 -.176E+01 0.757E-04 0.287E-03 0.249E-03
0.195E+02 -.255E+02 -.101E+02 -.206E+02 0.243E+02 0.141E+02 0.979E+00 0.168E+01 -.454E+01 0.275E-04 -.224E-03 0.243E-03
-----------------------------------------------------------------------------------------------
0.910E-02 -.144E+02 -.161E+02 0.146E-12 0.391E-13 0.533E-14 0.915E-02 0.144E+02 0.161E+02 -.386E-02 -.205E-02 -.538E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69574 2.21706 4.82832 0.112486 -0.290739 -0.058139
5.47484 4.61963 3.99999 0.094910 0.395779 0.051912
3.33417 3.57768 6.70363 0.067867 -0.691981 0.071541
3.64362 5.89915 5.49073 0.346478 0.026803 -0.323829
3.32606 2.26259 5.71226 -0.070584 0.204246 0.295105
5.98797 3.13063 4.42023 0.051253 -0.004373 0.009413
2.96869 5.15308 6.79321 -0.163049 0.487408 0.232451
5.00690 6.10373 4.53849 0.085900 -0.083328 0.072311
3.29430 1.09518 6.59759 -0.044280 -0.362002 0.121176
2.16123 2.33662 4.80479 -0.146930 -0.025620 -0.136713
6.63399 2.48661 3.27111 0.113183 -0.112815 -0.271079
6.93271 3.29556 5.54089 0.145448 -0.114428 0.303034
1.48600 5.32024 6.83939 0.056092 0.088593 -0.342980
3.48017 5.67868 8.09274 0.222761 0.037447 -0.167077
3.43478 8.08128 4.16505 -0.197451 0.268793 0.367376
4.93158 6.82902 3.22125 -0.395237 -0.071720 0.453746
6.00814 6.81752 5.41926 -0.146039 -0.312069 -0.190109
3.29997 7.82091 4.87163 -0.132809 0.560006 -0.488137
-----------------------------------------------------------------------------------
total drift: 0.014386 0.012455 -0.002807
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.8214502839 eV
energy without entropy= -90.8392127843 energy(sigma->0) = -90.82737112
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.982 0.005 4.224
2 1.238 2.978 0.005 4.220
3 1.237 2.983 0.005 4.226
4 1.234 2.968 0.005 4.207
5 0.676 0.971 0.313 1.960
6 0.676 0.979 0.319 1.975
7 0.671 0.965 0.316 1.953
8 0.668 0.926 0.288 1.882
9 0.155 0.001 0.000 0.156
10 0.153 0.001 0.000 0.154
11 0.155 0.001 0.000 0.155
12 0.154 0.001 0.000 0.155
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.150 0.001 0.000 0.150
17 0.149 0.001 0.000 0.150
18 0.154 0.001 0.000 0.156
--------------------------------------------------
tot 9.17 15.76 1.26 26.19
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 155.521
User time (sec): 154.709
System time (sec): 0.812
Elapsed time (sec): 155.678
Maximum memory used (kb): 882204.
Average memory used (kb): N/A
Minor page faults: 150848
Major page faults: 0
Voluntary context switches: 2231