./iterations/neb0_image07_iter22_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 00:06:34
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 0.309 0.764 0.528- 6 1.56 5 1.57 4 1.59 3 1.94
2 0.343 0.344 0.529- 10 1.57 8 1.57 7 1.58 12 1.66 11 1.96
3 0.415 0.601 0.519- 9 1.38 11 1.59 1 1.94
4 0.317 0.853 0.396- 1 1.59
5 0.385 0.840 0.644- 1 1.57
6 0.164 0.734 0.575- 1 1.56
7 0.234 0.437 0.596- 2 1.58
8 0.332 0.228 0.635- 2 1.57
9 0.534 0.661 0.485- 3 1.38
10 0.266 0.305 0.398- 2 1.57
11 0.417 0.483 0.412- 3 1.59 2 1.96
12 0.508 0.323 0.530- 2 1.66
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)
0.309432510 0.763614620 0.528346710
0.343425170 0.343614540 0.528644260
0.414980400 0.601246770 0.519355500
0.316645920 0.852782470 0.396437130
0.384765830 0.839622580 0.643898420
0.163827110 0.733584290 0.575168140
0.234475330 0.436730180 0.595909430
0.332086010 0.228389020 0.634749410
0.534313020 0.661178210 0.484663340
0.265544690 0.305307320 0.397945620
0.416718620 0.483478670 0.412390280
0.508189130 0.323203120 0.529762500
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)
0.30943251 0.76361462 0.52834671
0.34342517 0.34361454 0.52864426
0.41498040 0.60124677 0.51935550
0.31664592 0.85278247 0.39643713
0.38476583 0.83962258 0.64389842
0.16382711 0.73358429 0.57516814
0.23447533 0.43673018 0.59590943
0.33208601 0.22838902 0.63474941
0.53431302 0.66117821 0.48466334
0.26554469 0.30530732 0.39794562
0.41671862 0.48347867 0.41239028
0.50818913 0.32320312 0.52976250
position of ions in cartesian coordinates (Angst):
3.09432510 7.63614620 5.28346710
3.43425170 3.43614540 5.28644260
4.14980400 6.01246770 5.19355500
3.16645920 8.52782470 3.96437130
3.84765830 8.39622580 6.43898420
1.63827110 7.33584290 5.75168140
2.34475330 4.36730180 5.95909430
3.32086010 2.28389020 6.34749410
5.34313020 6.61178210 4.84663340
2.65544690 3.05307320 3.97945620
4.16718620 4.83478670 4.12390280
5.08189130 3.23203120 5.29762500
--------------------------------------------------------------------------------------------------------
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 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. 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 2277
Maximum index for augmentation-charges 4058 (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 : 912
total energy-change (2. order) : 0.8073680E+03 (-0.2590421E+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 = 2077.32848893
-Hartree energ DENC = -7568.93598700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.00402692
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01021733
eigenvalues EBANDS = -449.85263751
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 807.36797733 eV
energy without entropy = 807.35776000 energy(sigma->0) = 807.36457156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.7007422E+03 (-0.6819824E+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 = 2077.32848893
-Hartree energ DENC = -7568.93598700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.00402692
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00340306
eigenvalues EBANDS = -1150.58799588
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.62580469 eV
energy without entropy = 106.62240163 energy(sigma->0) = 106.62467033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 798
total energy-change (2. order) :-0.1681901E+03 (-0.1676368E+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 = 2077.32848893
-Hartree energ DENC = -7568.93598700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.00402692
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00509350
eigenvalues EBANDS = -1318.77979578
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.56430477 eV
energy without entropy = -61.56939827 energy(sigma->0) = -61.56600261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.5169940E+01 (-0.5148672E+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 = 2077.32848893
-Hartree energ DENC = -7568.93598700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.00402692
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01160032
eigenvalues EBANDS = -1323.95624235
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.73424452 eV
energy without entropy = -66.74584484 energy(sigma->0) = -66.73811129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.6267706E-01 (-0.6251503E-01)
number of electron 75.9999564 magnetization
augmentation part 12.0881261 magnetization
Broyden mixing:
rms(total) = 0.19877E+01 rms(broyden)= 0.19838E+01
rms(prec ) = 0.23070E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2077.32848893
-Hartree energ DENC = -7568.93598700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.00402692
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1324.01891542
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.79692158 eV
energy without entropy = -66.80851791 energy(sigma->0) = -66.80078702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.5236363E+01 (-0.1971063E+01)
number of electron 75.9999594 magnetization
augmentation part 11.2342275 magnetization
Broyden mixing:
rms(total) = 0.10663E+01 rms(broyden)= 0.10654E+01
rms(prec ) = 0.11305E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
1.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2077.32848893
-Hartree energ DENC = -7668.29137750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64581159
PAW double counting = 6545.39095771 -6560.22726483
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1223.15127420
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.56055808 eV
energy without entropy = -61.57215452 energy(sigma->0) = -61.56442356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) : 0.2279635E+00 (-0.1708537E+00)
number of electron 75.9999593 magnetization
augmentation part 11.2048948 magnetization
Broyden mixing:
rms(total) = 0.41825E+00 rms(broyden)= 0.41818E+00
rms(prec ) = 0.46685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3229
1.0817 1.5640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2077.32848893
-Hartree energ DENC = -7679.19995371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.45502118
PAW double counting = 7949.30423092 -7962.72080109
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1214.24368101
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.33259459 eV
energy without entropy = -61.34419099 energy(sigma->0) = -61.33646006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.7008292E-01 (-0.1925003E-01)
number of electron 75.9999595 magnetization
augmentation part 11.2059394 magnetization
Broyden mixing:
rms(total) = 0.15548E+00 rms(broyden)= 0.15540E+00
rms(prec ) = 0.18857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3943
2.0705 0.9649 1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2077.32848893
-Hartree energ DENC = -7684.47095669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.82783662
PAW double counting = 8702.79070562 -8715.42043594
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1210.06225036
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.26251167 eV
energy without entropy = -61.27410805 energy(sigma->0) = -61.26637713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1977089E-01 (-0.4140345E-02)
number of electron 75.9999594 magnetization
augmentation part 11.2043662 magnetization
Broyden mixing:
rms(total) = 0.49098E-01 rms(broyden)= 0.49048E-01
rms(prec ) = 0.79200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
2.3816 1.3105 1.1034 0.8354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2077.32848893
-Hartree energ DENC = -7687.82419053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.06839557
PAW double counting = 9013.02474170 -9025.31054929
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1207.27372733
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.24274078 eV
energy without entropy = -61.25433716 energy(sigma->0) = -61.24660624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.7385722E-02 (-0.1633597E-02)
number of electron 75.9999594 magnetization
augmentation part 11.1985790 magnetization
Broyden mixing:
rms(total) = 0.23181E-01 rms(broyden)= 0.23159E-01
rms(prec ) = 0.46658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
2.4688 1.6644 0.9516 0.9516 0.8762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2077.32848893
-Hartree energ DENC = -7689.84049123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19128958
PAW double counting = 9084.61216973 -9096.79819722
entropy T*S EENTRO = 0.01159954
eigenvalues EBANDS = -1205.47271818
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.23535506 eV
energy without entropy = -61.24695460 energy(sigma->0) = -61.23922157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1160951E-02 (-0.4133095E-03)
number of electron 75.9999594 magnetization
augmentation part 11.2004377 magnetization
Broyden mixing:
rms(total) = 0.12075E-01 rms(broyden)= 0.12055E-01
rms(prec ) = 0.30976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4543
2.5201 1.9743 0.8829 1.2006 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2077.32848893
-Hartree energ DENC = -7690.18072612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19716936
PAW double counting = 9060.07336839 -9072.23540401
entropy T*S EENTRO = 0.01161899
eigenvalues EBANDS = -1205.16121344
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.23419411 eV
energy without entropy = -61.24581310 energy(sigma->0) = -61.23806710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1891650E-02 (-0.2398501E-03)
number of electron 75.9999594 magnetization
augmentation part 11.1998701 magnetization
Broyden mixing:
rms(total) = 0.83717E-02 rms(broyden)= 0.83653E-02
rms(prec ) = 0.19028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5104
2.9385 2.3981 1.4840 1.0279 0.8734 0.9256 0.9256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2077.32848893
-Hartree energ DENC = -7690.43542363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19751421
PAW double counting = 9040.64926586 -9052.82288230
entropy T*S EENTRO = 0.01168993
eigenvalues EBANDS = -1204.89724255
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.23608576 eV
energy without entropy = -61.24777568 energy(sigma->0) = -61.23998240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2553101E-02 (-0.1703150E-03)
number of electron 75.9999594 magnetization
augmentation part 11.1999360 magnetization
Broyden mixing:
rms(total) = 0.74444E-02 rms(broyden)= 0.74288E-02
rms(prec ) = 0.12578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5525
3.4676 2.4277 1.7550 1.0384 1.0384 0.9760 0.8586 0.8586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2077.32848893
-Hartree energ DENC = -7690.45814502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18875568
PAW double counting = 9034.70512776 -9046.88349944
entropy T*S EENTRO = 0.01183598
eigenvalues EBANDS = -1204.86370654
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.23863886 eV
energy without entropy = -61.25047484 energy(sigma->0) = -61.24258418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2852313E-02 (-0.9259180E-04)
number of electron 75.9999594 magnetization
augmentation part 11.1990869 magnetization
Broyden mixing:
rms(total) = 0.35845E-02 rms(broyden)= 0.35784E-02
rms(prec ) = 0.70540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6449
4.2444 2.3952 2.2556 1.1100 0.9149 0.9519 0.9519 0.9900 0.9900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2077.32848893
-Hartree energ DENC = -7690.45160469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.18483465
PAW double counting = 9046.31177522 -9058.49235291
entropy T*S EENTRO = 0.01196201
eigenvalues EBANDS = -1204.86709817
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.24149117 eV
energy without entropy = -61.25345318 energy(sigma->0) = -61.24547851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1600623E-02 (-0.1825767E-04)
number of electron 75.9999594 magnetization
augmentation part 11.1993822 magnetization
Broyden mixing:
rms(total) = 0.22111E-02 rms(broyden)= 0.22100E-02
rms(prec ) = 0.44700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7034
5.2062 2.5214 2.2327 1.1383 1.1383 1.0820 1.0820 0.8613 0.8860 0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2077.32848893
-Hartree energ DENC = -7690.39405596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17933495
PAW double counting = 9053.10680885 -9065.28601644
entropy T*S EENTRO = 0.01197699
eigenvalues EBANDS = -1204.92213291
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.24309179 eV
energy without entropy = -61.25506878 energy(sigma->0) = -61.24708412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.9976479E-03 (-0.8331094E-05)
number of electron 75.9999594 magnetization
augmentation part 11.1995109 magnetization
Broyden mixing:
rms(total) = 0.12765E-02 rms(broyden)= 0.12755E-02
rms(prec ) = 0.26507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8266
6.0975 2.7108 2.1618 2.1618 1.1428 1.1428 1.0067 1.0067 0.8800 0.8907
0.8907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2077.32848893
-Hartree energ DENC = -7690.38093873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17707094
PAW double counting = 9054.45056970 -9066.63097597
entropy T*S EENTRO = 0.01196453
eigenvalues EBANDS = -1204.93277263
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.24408944 eV
energy without entropy = -61.25605397 energy(sigma->0) = -61.24807762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.6985079E-03 (-0.4465778E-05)
number of electron 75.9999594 magnetization
augmentation part 11.1995431 magnetization
Broyden mixing:
rms(total) = 0.72556E-03 rms(broyden)= 0.72512E-03
rms(prec ) = 0.12699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9051
6.7626 3.1677 2.4888 2.2348 1.2374 1.2374 0.8973 0.9422 1.0162 1.0162
0.9302 0.9302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2077.32848893
-Hartree energ DENC = -7690.36614840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17592939
PAW double counting = 9054.65788590 -9066.83859256
entropy T*S EENTRO = 0.01195290
eigenvalues EBANDS = -1204.94680789
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.24478795 eV
energy without entropy = -61.25674085 energy(sigma->0) = -61.24877225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2263772E-03 (-0.1448035E-05)
number of electron 75.9999594 magnetization
augmentation part 11.1995149 magnetization
Broyden mixing:
rms(total) = 0.38412E-03 rms(broyden)= 0.38347E-03
rms(prec ) = 0.62771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9708
7.1677 3.7641 2.4566 2.0921 2.0921 1.1643 1.1643 1.0456 1.0456 0.8956
0.8956 0.9182 0.9182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2077.32848893
-Hartree energ DENC = -7690.36279823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17596529
PAW double counting = 9053.98372997 -9066.16422839
entropy T*S EENTRO = 0.01195343
eigenvalues EBANDS = -1204.95062911
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.24501433 eV
energy without entropy = -61.25696776 energy(sigma->0) = -61.24899880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.8516468E-04 (-0.4720781E-06)
number of electron 75.9999594 magnetization
augmentation part 11.1995110 magnetization
Broyden mixing:
rms(total) = 0.19796E-03 rms(broyden)= 0.19779E-03
rms(prec ) = 0.30389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0092
7.8553 4.0401 2.5682 2.2260 2.2260 1.2055 1.2055 0.9355 0.9355 1.0200
1.0200 1.0014 1.0014 0.8889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2077.32848893
-Hartree energ DENC = -7690.36365724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17620103
PAW double counting = 9053.43260595 -9065.61308530
entropy T*S EENTRO = 0.01194846
eigenvalues EBANDS = -1204.95010511
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.24509949 eV
energy without entropy = -61.25704795 energy(sigma->0) = -61.24908231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2407771E-04 (-0.1559257E-06)
number of electron 75.9999594 magnetization
augmentation part 11.1995071 magnetization
Broyden mixing:
rms(total) = 0.98410E-04 rms(broyden)= 0.98154E-04
rms(prec ) = 0.15881E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0637
8.0938 4.5530 2.8978 2.5081 1.9035 1.9035 1.1608 1.1608 1.0711 1.0711
0.9258 0.9258 0.9522 0.9522 0.8756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2077.32848893
-Hartree energ DENC = -7690.36407948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17627732
PAW double counting = 9053.31819017 -9065.49861482
entropy T*S EENTRO = 0.01194738
eigenvalues EBANDS = -1204.94983685
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.24512357 eV
energy without entropy = -61.25707095 energy(sigma->0) = -61.24910603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1802354E-04 (-0.8150215E-07)
number of electron 75.9999594 magnetization
augmentation part 11.1995140 magnetization
Broyden mixing:
rms(total) = 0.43633E-04 rms(broyden)= 0.43597E-04
rms(prec ) = 0.66771E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0468
8.2458 4.7827 2.9873 2.4783 2.1861 1.9545 1.1629 1.1629 0.9289 0.9289
0.9902 0.9902 1.0687 1.0687 0.8759 0.9365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2077.32848893
-Hartree energ DENC = -7690.36154865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17617045
PAW double counting = 9053.17958684 -9065.35991713
entropy T*S EENTRO = 0.01194855
eigenvalues EBANDS = -1204.95237437
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.24514159 eV
energy without entropy = -61.25709014 energy(sigma->0) = -61.24912444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.4865090E-05 (-0.2203826E-07)
number of electron 75.9999594 magnetization
augmentation part 11.1995140 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2077.32848893
-Hartree energ DENC = -7690.36094867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.17618095
PAW double counting = 9053.26711528 -9065.44742588
entropy T*S EENTRO = 0.01194873
eigenvalues EBANDS = -1204.95300957
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.24514646 eV
energy without entropy = -61.25709518 energy(sigma->0) = -61.24912937
--------------------------------------------------------------------------------------------------------
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 -96.9091 2 -95.1817 3 -77.9117 4 -86.5068 5 -86.5914
6 -86.7436 7 -85.1245 8 -84.2181 9 -87.7755 10 -84.9643
11 -87.4080 12 -84.2200
E-fermi : -7.1160 XC(G=0): -2.1446 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.9011 2.00000
2 -31.3055 2.00000
3 -30.9852 2.00000
4 -30.6533 2.00000
5 -30.4671 2.00000
6 -29.7691 2.00000
7 -29.0010 2.00000
8 -28.6829 2.00000
9 -27.9121 2.00000
10 -20.8793 2.00000
11 -15.3853 2.00000
12 -14.6955 2.00000
13 -14.1521 2.00000
14 -13.7013 2.00000
15 -12.9968 2.00000
16 -12.8577 2.00000
17 -12.6769 2.00000
18 -11.8806 2.00000
19 -11.7932 2.00000
20 -11.5189 2.00000
21 -11.4760 2.00000
22 -11.4316 2.00000
23 -11.3891 2.00000
24 -11.1396 2.00000
25 -11.0818 2.00000
26 -10.7751 2.00000
27 -10.7052 2.00000
28 -10.3796 2.00000
29 -10.2430 2.00000
30 -10.1404 2.00000
31 -9.7650 2.00000
32 -9.5393 2.00000
33 -9.2665 2.00000
34 -8.8453 2.00000
35 -8.7164 2.00000
36 -8.3922 2.00000
37 -7.6571 2.00088
38 -7.2829 1.99662
39 -4.8972 -0.00000
40 -1.6755 0.00000
41 -1.3872 0.00000
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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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27.885 38.923 -0.008 0.001 0.003 -0.015 0.002 0.006
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total augmentation occupancy for first ion, spin component: 1
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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 -71.46725 3324.36307 -1175.57224 159.39970 -92.21583 -278.91810
Hartree 1778.29398 5028.90555 883.15732 80.49584 -59.41411 -202.67376
E(xc) -408.55887 -408.52817 -409.13939 0.30601 -0.12272 -0.28447
Local -2781.69661 -9447.44839 -804.04870 -220.79660 164.11543 470.70027
n-local -303.84093 -309.05983 -305.47429 0.94432 4.18966 -1.01211
augment 149.67580 152.35664 151.81680 -2.00648 -1.77716 1.40975
Kinetic 1607.47985 1631.61556 1630.87569 -15.18044 -17.08291 11.37152
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.0353850 -7.7169422 -8.3061663 3.1623412 -2.3076315 0.5931005
in kB -16.0784664 -12.3639098 -13.3079514 5.0666313 -3.6972350 0.9502522
external PRESSURE = -13.9167759 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
-----------------------------------------------------------------------------------------------
0.348E+02 -.173E+02 0.172E+02 -.368E+02 0.209E+02 -.161E+02 0.249E+01 -.361E+01 -.211E+01 0.951E-04 0.116E-04 0.654E-04
-.109E+02 0.531E+02 -.174E+02 0.580E+01 -.613E+02 0.203E+02 0.692E+01 0.681E+01 -.266E+01 0.219E-04 0.781E-04 0.462E-04
0.397E+02 -.356E+02 -.124E+03 -.521E+02 0.217E+02 0.155E+03 0.128E+02 0.142E+02 -.304E+02 -.572E-04 0.218E-04 -.492E-04
0.476E+02 -.204E+03 0.330E+03 -.453E+02 0.232E+03 -.371E+03 -.241E+01 -.294E+02 0.415E+02 0.130E-03 -.166E-03 0.220E-03
-.131E+03 -.200E+03 -.321E+03 0.155E+03 0.226E+03 0.359E+03 -.242E+02 -.266E+02 -.381E+02 -.523E-04 -.688E-04 -.511E-04
0.395E+03 -.415E+02 -.112E+03 -.445E+03 0.313E+02 0.129E+03 0.497E+02 0.994E+01 -.168E+02 0.509E-03 -.363E-04 -.367E-04
0.352E+03 -.631E+02 -.255E+03 -.387E+03 0.873E+02 0.276E+03 0.354E+02 -.226E+02 -.211E+02 0.697E-04 0.209E-03 0.261E-04
0.569E+02 0.289E+03 -.318E+03 -.594E+02 -.325E+03 0.351E+03 0.167E+01 0.339E+02 -.326E+02 0.655E-04 -.241E-04 0.168E-03
-.495E+03 -.184E+03 0.815E+02 0.541E+03 0.203E+03 -.932E+02 -.457E+02 -.180E+02 0.117E+02 -.425E-03 -.681E-05 0.455E-04
0.252E+03 0.204E+03 0.371E+03 -.278E+03 -.216E+03 -.412E+03 0.260E+02 0.112E+02 0.400E+02 0.367E-04 0.147E-03 -.425E-05
-.109E+03 0.241E+02 0.419E+03 0.118E+03 -.330E+02 -.446E+03 -.112E+02 0.117E+02 0.271E+02 -.239E-04 0.371E-03 0.140E-03
-.442E+03 0.180E+03 -.467E+02 0.483E+03 -.187E+03 0.481E+02 -.420E+02 0.763E+01 -.146E+01 -.911E-04 0.127E-03 0.746E-04
-----------------------------------------------------------------------------------------------
-.956E+01 0.485E+01 0.249E+02 0.568E-13 -.568E-13 -.853E-13 0.960E+01 -.485E+01 -.249E+02 0.278E-03 0.663E-03 0.645E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.09433 7.63615 5.28347 0.495350 -0.016104 -1.043279
3.43425 3.43615 5.28644 1.808699 -1.370600 0.303488
4.14980 6.01247 5.19356 0.450762 0.316904 0.341091
3.16646 8.52782 3.96437 -0.082055 -0.597869 0.372592
3.84766 8.39623 6.43898 0.190970 -0.291710 0.058134
1.63827 7.33584 5.75168 -0.452665 -0.324680 -0.074534
2.34475 4.36730 5.95909 -0.046889 1.623128 0.438795
3.32086 2.28389 6.34749 -0.798394 -1.621379 1.006609
5.34313 6.61178 4.84663 0.560361 0.230561 -0.053794
2.65545 3.05307 3.97946 -0.167412 -0.977613 -1.158816
4.16719 4.83479 4.12390 -1.369447 2.793519 -0.193014
5.08189 3.23203 5.29762 -0.589279 0.235842 0.002728
-----------------------------------------------------------------------------------
total drift: 0.033876 0.004849 0.006125
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -61.2451464566 eV
energy without entropy= -61.2570951818 energy(sigma->0) = -61.24912937
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.628 0.913 0.474 2.016
2 0.604 0.941 0.557 2.101
3 1.078 1.779 0.032 2.889
4 1.478 3.734 0.006 5.218
5 1.478 3.741 0.007 5.226
6 1.478 3.747 0.007 5.231
7 1.474 3.764 0.006 5.244
8 1.472 3.776 0.006 5.254
9 1.495 3.647 0.014 5.156
10 1.473 3.769 0.006 5.248
11 1.501 3.629 0.007 5.137
12 1.475 3.739 0.005 5.219
--------------------------------------------------
tot 15.63 37.18 1.13 53.94
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. 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): 188.801
User time (sec): 187.985
System time (sec): 0.816
Elapsed time (sec): 188.907
Maximum memory used (kb): 915276.
Average memory used (kb): N/A
Minor page faults: 162153
Major page faults: 0
Voluntary context switches: 2728