./iterations/neb0_image07_iter98_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (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 2024.09.20 04:33:09
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 = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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 N 08Apr2002
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 F 08Apr2002
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
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.311 0.761 0.537- 6 1.57 4 1.57 5 1.58 3 1.89
2 0.344 0.334 0.518- 8 1.59 10 1.60 7 1.64 12 1.65 11 2.11
3 0.426 0.611 0.543- 9 1.39 11 1.60 1 1.89
4 0.321 0.829 0.395- 1 1.57
5 0.370 0.857 0.649- 1 1.58
6 0.163 0.725 0.574- 1 1.57
7 0.240 0.448 0.573- 2 1.64
8 0.342 0.242 0.648- 2 1.59
9 0.543 0.673 0.500- 3 1.39
10 0.261 0.267 0.400- 2 1.60
11 0.399 0.513 0.419- 3 1.60 2 2.11
12 0.506 0.313 0.491- 2 1.65
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)
0.310908370 0.761201320 0.536830300
0.343968820 0.334338600 0.518077670
0.425614160 0.610962810 0.542678610
0.321442000 0.828687800 0.395082060
0.369634150 0.856512650 0.648579310
0.162538010 0.725246890 0.574445440
0.239861750 0.447952390 0.573151180
0.341958850 0.241965820 0.647878100
0.542908280 0.673275930 0.500250430
0.260509470 0.266755660 0.400101140
0.399403290 0.512830230 0.419425960
0.505656570 0.313021690 0.490770560
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
----------------------------------------------------------------------------------------
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= 45
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2395 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 = 2 1 9
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 = 627.1 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 = 28.09 14.00 19.00
Ionic Valenz
ZVAL = 4.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 76.0000 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 = 0.56E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 83.33 562.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867
Thomas-Fermi vector in A = 1.775662
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 7
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)
0.31090837 0.76120132 0.53683030
0.34396882 0.33433860 0.51807767
0.42561416 0.61096281 0.54267861
0.32144200 0.82868780 0.39508206
0.36963415 0.85651265 0.64857931
0.16253801 0.72524689 0.57444544
0.23986175 0.44795239 0.57315118
0.34195885 0.24196582 0.64787810
0.54290828 0.67327593 0.50025043
0.26050947 0.26675566 0.40010114
0.39940329 0.51283023 0.41942596
0.50565657 0.31302169 0.49077056
position of ions in cartesian coordinates (Angst):
3.10908370 7.61201320 5.36830300
3.43968820 3.34338600 5.18077670
4.25614160 6.10962810 5.42678610
3.21442000 8.28687800 3.95082060
3.69634150 8.56512650 6.48579310
1.62538010 7.25246890 5.74445440
2.39861750 4.47952390 5.73151180
3.41958850 2.41965820 6.47878100
5.42908280 6.73275930 5.00250430
2.60509470 2.66755660 4.00101140
3.99403290 5.12830230 4.19425960
5.05656570 3.13021690 4.90770560
--------------------------------------------------------------------------------------------------------
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 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. 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 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2271
Maximum index for augmentation-charges 4059 (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 : 920
total energy-change (2. order) : 0.7902803E+03 (-0.2598876E+04)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7499.43126122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53987686
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02110122
eigenvalues EBANDS = -458.49175167
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.28027289 eV
energy without entropy = 790.25917166 energy(sigma->0) = 790.27323914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6890945E+03 (-0.6721528E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7499.43126122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53987686
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00494309
eigenvalues EBANDS = -1147.57012540
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.18574102 eV
energy without entropy = 101.18079793 energy(sigma->0) = 101.18409332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1639070E+03 (-0.1634095E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7499.43126122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53987686
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00573326
eigenvalues EBANDS = -1311.47794716
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.72129057 eV
energy without entropy = -62.72702383 energy(sigma->0) = -62.72320166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4666415E+01 (-0.4650461E+01)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7499.43126122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53987686
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159729
eigenvalues EBANDS = -1316.15022587
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.38770525 eV
energy without entropy = -67.39930254 energy(sigma->0) = -67.39157101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5334597E-01 (-0.5325007E-01)
number of electron 76.0000205 magnetization
augmentation part 12.0524092 magnetization
Broyden mixing:
rms(total) = 0.19255E+01 rms(broyden)= 0.19214E+01
rms(prec ) = 0.22418E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7499.43126122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53987686
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159646
eigenvalues EBANDS = -1316.20357101
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.44105122 eV
energy without entropy = -67.45264768 energy(sigma->0) = -67.44491671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4977788E+01 (-0.1953901E+01)
number of electron 76.0000194 magnetization
augmentation part 11.1959653 magnetization
Broyden mixing:
rms(total) = 0.10458E+01 rms(broyden)= 0.10449E+01
rms(prec ) = 0.11051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2132
1.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7596.87796736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.11440311
PAW double counting = 6472.94590018 -6487.67970281
entropy T*S EENTRO = 0.01159660
eigenvalues EBANDS = -1217.53843531
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.46326276 eV
energy without entropy = -62.47485936 energy(sigma->0) = -62.46712829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1955223E+00 (-0.1283723E+00)
number of electron 76.0000196 magnetization
augmentation part 11.1786242 magnetization
Broyden mixing:
rms(total) = 0.40281E+00 rms(broyden)= 0.40275E+00
rms(prec ) = 0.44749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
1.0598 1.5140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7605.41535859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81426779
PAW double counting = 7761.29633308 -7774.59296562
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1210.94255656
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.26774050 eV
energy without entropy = -62.27933707 energy(sigma->0) = -62.27160602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.4608715E-01 (-0.1261382E-01)
number of electron 76.0000195 magnetization
augmentation part 11.1738155 magnetization
Broyden mixing:
rms(total) = 0.15689E+00 rms(broyden)= 0.15686E+00
rms(prec ) = 0.18426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4483
2.2503 0.9621 1.1324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7610.87796880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22622571
PAW double counting = 8414.82228556 -8427.34610400
entropy T*S EENTRO = 0.01159654
eigenvalues EBANDS = -1206.61863121
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.22165336 eV
energy without entropy = -62.23324990 energy(sigma->0) = -62.22551887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1019468E-01 (-0.3442922E-02)
number of electron 76.0000195 magnetization
augmentation part 11.1746004 magnetization
Broyden mixing:
rms(total) = 0.35800E-01 rms(broyden)= 0.35761E-01
rms(prec ) = 0.59778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
2.4004 1.3067 0.8730 1.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7614.53265019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.50771880
PAW double counting = 8782.38476950 -8794.46348056
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1203.68035561
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.21145868 eV
energy without entropy = -62.22305523 energy(sigma->0) = -62.21532419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.2823161E-02 (-0.1088523E-02)
number of electron 76.0000195 magnetization
augmentation part 11.1695678 magnetization
Broyden mixing:
rms(total) = 0.21972E-01 rms(broyden)= 0.21958E-01
rms(prec ) = 0.39356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4118
2.4514 1.7903 0.9687 0.9687 0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7616.01179718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59611642
PAW double counting = 8805.38293027 -8817.41341384
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1202.33501058
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.20863552 eV
energy without entropy = -62.22023208 energy(sigma->0) = -62.21250104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.2041852E-03 (-0.2275959E-03)
number of electron 76.0000195 magnetization
augmentation part 11.1707729 magnetization
Broyden mixing:
rms(total) = 0.89615E-02 rms(broyden)= 0.89470E-02
rms(prec ) = 0.24309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
2.5594 2.1478 0.9128 1.1069 1.0505 1.0505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7616.29078634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60193302
PAW double counting = 8770.30331504 -8782.32202044
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1202.07341201
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.20843133 eV
energy without entropy = -62.22002790 energy(sigma->0) = -62.21229685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1565534E-02 (-0.1586998E-03)
number of electron 76.0000195 magnetization
augmentation part 11.1706957 magnetization
Broyden mixing:
rms(total) = 0.69929E-02 rms(broyden)= 0.69879E-02
rms(prec ) = 0.15420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
2.8591 2.3436 1.5075 0.9650 0.9650 0.9337 0.9337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7616.48568717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60606691
PAW double counting = 8749.23573384 -8761.25997298
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1201.87867687
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.20999686 eV
energy without entropy = -62.22159344 energy(sigma->0) = -62.21386239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) :-0.2361501E-02 (-0.1020748E-03)
number of electron 76.0000195 magnetization
augmentation part 11.1706293 magnetization
Broyden mixing:
rms(total) = 0.64569E-02 rms(broyden)= 0.64452E-02
rms(prec ) = 0.10157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6090
3.6644 2.4374 1.8427 1.0907 1.0907 0.9503 0.8978 0.8978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7616.45010916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59907804
PAW double counting = 8746.44112805 -8758.47014430
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1201.90485040
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.21235837 eV
energy without entropy = -62.22395494 energy(sigma->0) = -62.21622389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) :-0.1801555E-02 (-0.4862767E-04)
number of electron 76.0000195 magnetization
augmentation part 11.1699780 magnetization
Broyden mixing:
rms(total) = 0.32126E-02 rms(broyden)= 0.32106E-02
rms(prec ) = 0.57799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6216
4.1020 2.4393 2.1908 1.0849 1.0849 0.9366 0.9366 0.9675 0.8516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7616.45090526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59755763
PAW double counting = 8754.15715066 -8766.18843364
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1201.90206872
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.21415992 eV
energy without entropy = -62.22575650 energy(sigma->0) = -62.21802545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1247245E-02 (-0.1287701E-04)
number of electron 76.0000195 magnetization
augmentation part 11.1702734 magnetization
Broyden mixing:
rms(total) = 0.16463E-02 rms(broyden)= 0.16454E-02
rms(prec ) = 0.34289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7078
4.9684 2.5837 2.2686 1.2145 1.2145 1.0675 1.0675 0.9200 0.8866 0.8866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7616.37598348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59219531
PAW double counting = 8762.79407706 -8774.82237145
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1201.97586402
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.21540717 eV
energy without entropy = -62.22700374 energy(sigma->0) = -62.21927269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.5898868E-03 (-0.3152536E-05)
number of electron 76.0000195 magnetization
augmentation part 11.1703039 magnetization
Broyden mixing:
rms(total) = 0.11348E-02 rms(broyden)= 0.11342E-02
rms(prec ) = 0.22426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8560
6.1363 2.9474 2.3271 2.1241 1.0341 1.0341 1.0543 1.0543 0.9353 0.8843
0.8843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7616.36650625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59065146
PAW double counting = 8763.73763822 -8775.76641688
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1201.98390301
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.21599705 eV
energy without entropy = -62.22759363 energy(sigma->0) = -62.21986258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 726
total energy-change (2. order) :-0.5470209E-03 (-0.4130631E-05)
number of electron 76.0000195 magnetization
augmentation part 11.1703802 magnetization
Broyden mixing:
rms(total) = 0.72018E-03 rms(broyden)= 0.71989E-03
rms(prec ) = 0.11095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9152
6.8489 3.1343 2.4674 2.2192 1.3339 1.1166 1.1166 0.9183 0.9913 0.9913
0.9224 0.9224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7616.35639514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58971941
PAW double counting = 8763.86419504 -8775.89300564
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1201.99359715
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.21654407 eV
energy without entropy = -62.22814065 energy(sigma->0) = -62.22040960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1750016E-03 (-0.9042800E-06)
number of electron 76.0000195 magnetization
augmentation part 11.1702977 magnetization
Broyden mixing:
rms(total) = 0.30931E-03 rms(broyden)= 0.30908E-03
rms(prec ) = 0.49136E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9701
7.2476 3.6949 2.6053 2.2223 1.9361 1.1774 1.0608 1.0608 0.9160 0.9350
0.9350 0.9101 0.9101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7616.35990930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59041244
PAW double counting = 8762.62524634 -8774.65476251
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1201.99024546
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.21671908 eV
energy without entropy = -62.22831565 energy(sigma->0) = -62.22058460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.5849112E-04 (-0.3553867E-06)
number of electron 76.0000195 magnetization
augmentation part 11.1703139 magnetization
Broyden mixing:
rms(total) = 0.16154E-03 rms(broyden)= 0.16148E-03
rms(prec ) = 0.24928E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0322
7.8425 4.1792 2.6302 2.3379 2.0985 1.2812 1.2812 1.0783 1.0783 0.9428
0.9428 0.9094 0.9244 0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7616.35434330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59027924
PAW double counting = 8762.07937344 -8774.10879045
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1201.99583590
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.21677757 eV
energy without entropy = -62.22837414 energy(sigma->0) = -62.22064309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.2547877E-04 (-0.1391292E-06)
number of electron 76.0000195 magnetization
augmentation part 11.1703229 magnetization
Broyden mixing:
rms(total) = 0.93603E-04 rms(broyden)= 0.93485E-04
rms(prec ) = 0.13704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0758
8.1651 4.5915 2.9645 2.5095 2.1034 1.8703 1.1140 1.1140 1.0541 1.0541
0.9018 0.9380 0.9380 0.9094 0.9094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7616.35264207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59023703
PAW double counting = 8761.97017514 -8773.99952701
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1201.99758555
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.21680304 eV
energy without entropy = -62.22839962 energy(sigma->0) = -62.22066857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 587
total energy-change (2. order) :-0.1324668E-04 (-0.5500001E-07)
number of electron 76.0000195 magnetization
augmentation part 11.1703209 magnetization
Broyden mixing:
rms(total) = 0.49204E-04 rms(broyden)= 0.49191E-04
rms(prec ) = 0.68614E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0639
8.2461 4.8165 3.0663 2.5000 2.3327 1.8395 1.2080 1.2080 0.9551 0.9551
1.0613 1.0379 1.0379 0.9102 0.9236 0.9236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7616.35198308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59024173
PAW double counting = 8761.99119570 -8774.02051589
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1201.99829415
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.21681629 eV
energy without entropy = -62.22841287 energy(sigma->0) = -62.22068182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.5237876E-05 (-0.2360109E-07)
number of electron 76.0000195 magnetization
augmentation part 11.1703209 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1999.82843904
-Hartree energ DENC = -7616.35100087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59023888
PAW double counting = 8762.07755531 -8774.10685320
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1201.99930106
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.21682153 eV
energy without entropy = -62.22841811 energy(sigma->0) = -62.22068706
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -96.6486 2 -95.5999 3 -77.7974 4 -86.4763 5 -86.4504
6 -86.4604 7 -84.9967 8 -84.6154 9 -87.5857 10 -85.2094
11 -86.9528 12 -84.6914
E-fermi : -7.2926 XC(G=0): -2.1605 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.5394 2.00000
2 -31.1170 2.00000
3 -30.5115 2.00000
4 -30.4639 2.00000
5 -30.4005 2.00000
6 -29.6709 2.00000
7 -29.0096 2.00000
8 -28.8445 2.00000
9 -28.3662 2.00000
10 -20.8587 2.00000
11 -15.0408 2.00000
12 -14.5160 2.00000
13 -13.8050 2.00000
14 -13.5780 2.00000
15 -12.9480 2.00000
16 -12.6867 2.00000
17 -12.5880 2.00000
18 -11.7025 2.00000
19 -11.6466 2.00000
20 -11.5318 2.00000
21 -11.4475 2.00000
22 -11.3135 2.00000
23 -11.2769 2.00000
24 -10.9597 2.00000
25 -10.8036 2.00000
26 -10.6874 2.00000
27 -10.5437 2.00000
28 -10.3360 2.00000
29 -10.2490 2.00000
30 -10.1309 2.00000
31 -9.8968 2.00000
32 -9.6443 2.00000
33 -9.5269 2.00000
34 -9.0245 2.00000
35 -8.9105 2.00000
36 -8.7052 2.00000
37 -8.2222 2.00000
38 -7.4590 1.99566
39 -4.4852 -0.00000
40 -1.7671 0.00000
41 -1.1154 0.00000
42 0.0601 0.00000
43 0.8196 0.00000
44 1.1569 0.00000
45 1.2883 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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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27.849 38.873 -0.003 0.002 0.002 -0.005 0.003 0.003
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 20.07864 20.07864 20.07864
Ewald -121.71204 3311.60858 -1190.07293 138.00979 83.45000 -260.87934
Hartree 1746.38526 5022.30679 847.65473 56.25778 52.79486 -192.58266
E(xc) -407.96873 -408.06797 -408.43015 0.32860 -0.03597 -0.24660
Local -2704.06557 -9432.71137 -747.01199 -170.61007 -121.04925 445.89293
n-local -304.40875 -309.68405 -304.01036 1.57932 5.02319 -0.79632
augment 150.08651 152.66870 150.79310 -2.67045 -2.24231 0.91310
Kinetic 1608.47563 1631.55379 1620.29800 -20.68815 -20.88647 7.34444
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.1290639 -12.2469016 -10.7009622 2.2068075 -2.9459596 -0.3544623
in kB -21.0350885 -19.6217081 -17.1448390 3.5356970 -4.7199496 -0.5679114
external PRESSURE = -19.2672119 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
-----------------------------------------------------------------------------------------------
0.324E+02 -.306E+02 -.176E+02 -.335E+02 0.327E+02 0.173E+02 0.114E+01 -.217E+01 0.295E+00 -.203E-04 0.930E-04 0.115E-04
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-.260E+02 0.220E+01 -.201E+03 0.180E+02 -.203E+02 0.232E+03 0.801E+01 0.179E+02 -.317E+02 -.157E-03 -.476E-04 0.569E-05
0.458E+02 -.204E+03 0.358E+03 -.424E+02 0.226E+03 -.404E+03 -.343E+01 -.227E+02 0.465E+02 0.686E-04 -.891E-05 -.165E-04
-.923E+02 -.219E+03 -.312E+03 0.111E+03 0.251E+03 0.348E+03 -.183E+02 -.321E+02 -.362E+02 -.443E-05 0.380E-04 0.519E-04
0.405E+03 -.413E+02 -.111E+03 -.455E+03 0.292E+02 0.123E+03 0.494E+02 0.119E+02 -.128E+02 0.178E-03 -.180E-04 -.260E-04
0.352E+03 -.267E+02 -.202E+03 -.382E+03 0.537E+02 0.217E+03 0.303E+02 -.274E+02 -.154E+02 -.478E-04 0.165E-03 -.733E-05
0.199E+02 0.226E+03 -.357E+03 -.200E+02 -.254E+03 0.397E+03 -.212E+00 0.270E+02 -.387E+02 -.270E-04 0.282E-05 -.167E-04
-.504E+03 -.167E+03 0.573E+02 0.548E+03 0.185E+03 -.711E+02 -.435E+02 -.180E+02 0.137E+02 -.214E-03 0.318E-04 -.807E-04
0.231E+03 0.205E+03 0.319E+03 -.257E+03 -.226E+03 -.355E+03 0.264E+02 0.210E+02 0.352E+02 0.374E-05 0.119E-04 -.858E-04
-.543E+02 0.322E+02 0.406E+03 0.556E+02 -.390E+02 -.433E+03 -.131E+01 0.836E+01 0.271E+02 0.121E-04 0.251E-03 0.943E-04
-.413E+03 0.171E+03 0.636E+02 0.456E+03 -.178E+03 -.699E+02 -.435E+02 0.756E+01 0.627E+01 0.119E-04 0.482E-04 -.440E-04
-----------------------------------------------------------------------------------------------
-.856E+01 0.168E+01 0.868E+01 0.000E+00 -.114E-12 0.000E+00 0.853E+01 -.167E+01 -.867E+01 -.215E-03 0.618E-03 -.145E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.10908 7.61201 5.36830 -0.006819 -0.142827 -0.081723
3.43969 3.34339 5.18078 0.477611 -0.519059 0.413185
4.25614 6.10963 5.42679 0.044513 -0.219407 -0.496867
3.21442 8.28688 3.95082 -0.035113 -0.013975 -0.140822
3.69634 8.56513 6.48579 0.116461 -0.298956 -0.096264
1.62538 7.25247 5.74445 0.047317 -0.168871 -0.090952
2.39862 4.47952 5.73151 0.338138 -0.339952 0.083997
3.41959 2.41966 6.47878 -0.297848 -0.398495 0.319868
5.42908 6.73276 5.00250 0.131338 -0.049093 -0.013753
2.60509 2.66756 4.00101 0.427968 0.164496 -0.091188
3.99403 5.12830 4.19426 0.050551 1.533130 0.228759
5.05657 3.13022 4.90771 -1.294119 0.453011 -0.034239
-----------------------------------------------------------------------------------
total drift: -0.031349 0.007210 0.014425
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -62.2168215295 eV
energy without entropy= -62.2284181074 energy(sigma->0) = -62.22068706
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.632 0.930 0.483 2.044
2 0.596 0.885 0.493 1.973
3 1.088 1.763 0.032 2.883
4 1.477 3.745 0.006 5.228
5 1.477 3.741 0.006 5.224
6 1.477 3.743 0.006 5.227
7 1.474 3.748 0.005 5.228
8 1.473 3.758 0.006 5.237
9 1.496 3.641 0.013 5.149
10 1.474 3.748 0.006 5.228
11 1.496 3.629 0.006 5.131
12 1.476 3.731 0.005 5.212
--------------------------------------------------
tot 15.64 37.06 1.07 53.76
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 184.651
User time (sec): 183.772
System time (sec): 0.880
Elapsed time (sec): 184.823
Maximum memory used (kb): 908220.
Average memory used (kb): N/A
Minor page faults: 167006
Major page faults: 0
Voluntary context switches: 2634