./iterations/neb0_image02_iter72_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 03:02:43
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 0.302 0.744 0.541- 6 1.58 5 1.59 4 1.59 3 1.73
2 0.295 0.425 0.534- 8 1.58 7 1.58 10 1.59 3 1.73
3 0.364 0.584 0.527- 9 1.44 1 1.73 2 1.73
4 0.318 0.821 0.403- 1 1.59
5 0.384 0.823 0.652- 1 1.59
6 0.149 0.740 0.582- 1 1.58
7 0.160 0.459 0.610- 2 1.58
8 0.377 0.321 0.622- 2 1.58
9 0.504 0.602 0.497- 3 1.44
10 0.251 0.361 0.396- 2 1.59
11 0.505 0.362 0.398- 12 1.43
12 0.614 0.330 0.485- 11 1.43
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)
0.302384850 0.744391880 0.541315650
0.295456090 0.424826500 0.534444840
0.364187780 0.583590350 0.526762180
0.317770300 0.821219100 0.403225160
0.383848520 0.823084230 0.652350010
0.149164580 0.739753710 0.581511000
0.160280510 0.458534390 0.609918360
0.376986970 0.321359460 0.621531220
0.504346980 0.602307990 0.497059530
0.250548540 0.361154920 0.395738190
0.504997260 0.362389640 0.398346670
0.614431370 0.330139640 0.485067930
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)
0.30238485 0.74439188 0.54131565
0.29545609 0.42482650 0.53444484
0.36418778 0.58359035 0.52676218
0.31777030 0.82121910 0.40322516
0.38384852 0.82308423 0.65235001
0.14916458 0.73975371 0.58151100
0.16028051 0.45853439 0.60991836
0.37698697 0.32135946 0.62153122
0.50434698 0.60230799 0.49705953
0.25054854 0.36115492 0.39573819
0.50499726 0.36238964 0.39834667
0.61443137 0.33013964 0.48506793
position of ions in cartesian coordinates (Angst):
3.02384850 7.44391880 5.41315650
2.95456090 4.24826500 5.34444840
3.64187780 5.83590350 5.26762180
3.17770300 8.21219100 4.03225160
3.83848520 8.23084230 6.52350010
1.49164580 7.39753710 5.81511000
1.60280510 4.58534390 6.09918360
3.76986970 3.21359460 6.21531220
5.04346980 6.02307990 4.97059530
2.50548540 3.61154920 3.95738190
5.04997260 3.62389640 3.98346670
6.14431370 3.30139640 4.85067930
--------------------------------------------------------------------------------------------------------
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 241663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1615. 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 2266
Maximum index for augmentation-charges 4062 (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 : 904
total energy-change (2. order) : 0.8037402E+03 (-0.2580885E+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 = 1796.73233483
-Hartree energ DENC = -7298.37809942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.56328735
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00261044
eigenvalues EBANDS = -442.99378069
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 803.74022117 eV
energy without entropy = 803.73761073 energy(sigma->0) = 803.73935102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6965015E+03 (-0.6794771E+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 = 1796.73233483
-Hartree energ DENC = -7298.37809942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.56328735
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00259732
eigenvalues EBANDS = -1139.49006257
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.23873152 eV
energy without entropy = 107.24132884 energy(sigma->0) = 107.23959730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1669825E+03 (-0.1663263E+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 = 1796.73233483
-Hartree energ DENC = -7298.37809942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.56328735
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -1306.47659804
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.74375715 eV
energy without entropy = -59.74520662 energy(sigma->0) = -59.74424031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5123183E+01 (-0.5107798E+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 = 1796.73233483
-Hartree energ DENC = -7298.37809942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.56328735
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01303591
eigenvalues EBANDS = -1311.61136758
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.86694025 eV
energy without entropy = -64.87997616 energy(sigma->0) = -64.87128555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.5974316E-01 (-0.5962326E-01)
number of electron 76.0000307 magnetization
augmentation part 11.8778868 magnetization
Broyden mixing:
rms(total) = 0.20603E+01 rms(broyden)= 0.20512E+01
rms(prec ) = 0.23492E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1796.73233483
-Hartree energ DENC = -7298.37809942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.56328735
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01305168
eigenvalues EBANDS = -1311.67112651
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.92668341 eV
energy without entropy = -64.93973509 energy(sigma->0) = -64.93103397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.5161979E+01 (-0.1777906E+01)
number of electron 76.0000280 magnetization
augmentation part 11.2006665 magnetization
Broyden mixing:
rms(total) = 0.10881E+01 rms(broyden)= 0.10874E+01
rms(prec ) = 0.11497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3549
1.3549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1796.73233483
-Hartree energ DENC = -7384.47265993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39352595
PAW double counting = 6515.98295056 -6530.07544516
entropy T*S EENTRO = 0.01159689
eigenvalues EBANDS = -1224.06951158
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.76470466 eV
energy without entropy = -59.77630155 energy(sigma->0) = -59.76857029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) : 0.2703024E+00 (-0.1223867E+00)
number of electron 76.0000278 magnetization
augmentation part 11.1518544 magnetization
Broyden mixing:
rms(total) = 0.41970E+00 rms(broyden)= 0.41963E+00
rms(prec ) = 0.45414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4138
1.0951 1.7325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1796.73233483
-Hartree energ DENC = -7399.26884300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46974154
PAW double counting = 8015.02655710 -8028.09774645
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1211.10054645
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49440225 eV
energy without entropy = -59.50599864 energy(sigma->0) = -59.49826771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1981812E-01 (-0.1660645E-01)
number of electron 76.0000280 magnetization
augmentation part 11.1571545 magnetization
Broyden mixing:
rms(total) = 0.13089E+00 rms(broyden)= 0.13087E+00
rms(prec ) = 0.14762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
2.3231 1.1184 1.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1796.73233483
-Hartree energ DENC = -7405.66630373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91538634
PAW double counting = 8806.64915156 -8819.09606029
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1205.75319324
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47458414 eV
energy without entropy = -59.48618073 energy(sigma->0) = -59.47844967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.5959290E-02 (-0.2331644E-02)
number of electron 76.0000278 magnetization
augmentation part 11.1556229 magnetization
Broyden mixing:
rms(total) = 0.34933E-01 rms(broyden)= 0.34853E-01
rms(prec ) = 0.42373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4316
2.3940 1.4215 1.0253 0.8857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1796.73233483
-Hartree energ DENC = -7410.15477495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19784817
PAW double counting = 9106.14675019 -9118.35031324
entropy T*S EENTRO = 0.01161462
eigenvalues EBANDS = -1201.79650684
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48054343 eV
energy without entropy = -59.49215805 energy(sigma->0) = -59.48441497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1708755E-02 (-0.5566050E-03)
number of electron 76.0000278 magnetization
augmentation part 11.1536603 magnetization
Broyden mixing:
rms(total) = 0.17871E-01 rms(broyden)= 0.17865E-01
rms(prec ) = 0.23733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4221
2.3994 1.7347 1.0101 1.0101 0.9562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1796.73233483
-Hartree energ DENC = -7411.30012535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.24692023
PAW double counting = 9099.77898539 -9111.95856934
entropy T*S EENTRO = 0.01163454
eigenvalues EBANDS = -1200.72593628
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48225218 eV
energy without entropy = -59.49388672 energy(sigma->0) = -59.48613036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.1528018E-02 (-0.1389168E-03)
number of electron 76.0000278 magnetization
augmentation part 11.1545336 magnetization
Broyden mixing:
rms(total) = 0.69987E-02 rms(broyden)= 0.69875E-02
rms(prec ) = 0.12498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4301
2.3893 2.1079 1.1146 0.9936 0.9877 0.9877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1796.73233483
-Hartree energ DENC = -7411.88450734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25690077
PAW double counting = 9079.20429311 -9091.37323472
entropy T*S EENTRO = 0.01166105
eigenvalues EBANDS = -1200.16373168
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48378020 eV
energy without entropy = -59.49544125 energy(sigma->0) = -59.48766721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1278726E-02 (-0.2701762E-04)
number of electron 76.0000278 magnetization
augmentation part 11.1542467 magnetization
Broyden mixing:
rms(total) = 0.30770E-02 rms(broyden)= 0.30745E-02
rms(prec ) = 0.76740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
2.6544 2.5101 1.4115 1.0846 0.9310 0.9662 0.9662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1796.73233483
-Hartree energ DENC = -7412.45025187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27174059
PAW double counting = 9070.17235400 -9082.34071324
entropy T*S EENTRO = 0.01169837
eigenvalues EBANDS = -1199.61472539
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48505892 eV
energy without entropy = -59.49675729 energy(sigma->0) = -59.48895838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1341006E-02 (-0.1956168E-04)
number of electron 76.0000278 magnetization
augmentation part 11.1540084 magnetization
Broyden mixing:
rms(total) = 0.23391E-02 rms(broyden)= 0.23380E-02
rms(prec ) = 0.48171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4932
2.8294 2.4048 1.7683 0.9807 0.9807 1.1588 0.9667 0.8565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1796.73233483
-Hartree energ DENC = -7413.00293662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28218774
PAW double counting = 9062.98301050 -9075.15164191
entropy T*S EENTRO = 0.01173949
eigenvalues EBANDS = -1199.07359774
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48639993 eV
energy without entropy = -59.49813942 energy(sigma->0) = -59.49031309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.8030442E-03 (-0.1014860E-04)
number of electron 76.0000278 magnetization
augmentation part 11.1540018 magnetization
Broyden mixing:
rms(total) = 0.14761E-02 rms(broyden)= 0.14751E-02
rms(prec ) = 0.31392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5419
3.0293 2.3240 2.3240 0.9660 0.9660 1.2548 1.0821 1.0821 0.8489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1796.73233483
-Hartree energ DENC = -7413.26631651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28469721
PAW double counting = 9066.15006508 -9078.31778798
entropy T*S EENTRO = 0.01176459
eigenvalues EBANDS = -1198.81446399
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48720297 eV
energy without entropy = -59.49896756 energy(sigma->0) = -59.49112450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.6162393E-03 (-0.6648763E-05)
number of electron 76.0000278 magnetization
augmentation part 11.1540008 magnetization
Broyden mixing:
rms(total) = 0.75272E-03 rms(broyden)= 0.75070E-03
rms(prec ) = 0.15314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6753
4.2852 2.6410 2.3409 1.6307 0.9578 0.9578 1.0582 1.0582 0.9947 0.8286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1796.73233483
-Hartree energ DENC = -7413.53564868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28635712
PAW double counting = 9069.15712501 -9081.32439757
entropy T*S EENTRO = 0.01179410
eigenvalues EBANDS = -1198.54788782
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48781921 eV
energy without entropy = -59.49961331 energy(sigma->0) = -59.49175058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.1661477E-03 (-0.1704923E-05)
number of electron 76.0000278 magnetization
augmentation part 11.1540236 magnetization
Broyden mixing:
rms(total) = 0.48513E-03 rms(broyden)= 0.48490E-03
rms(prec ) = 0.96989E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7176
4.9675 2.7210 2.3772 1.8358 0.9566 0.9566 1.1527 1.1527 1.0350 0.8979
0.8406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1796.73233483
-Hartree energ DENC = -7413.62721502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28628637
PAW double counting = 9068.96763849 -9081.13499691
entropy T*S EENTRO = 0.01180417
eigenvalues EBANDS = -1198.45634109
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48798536 eV
energy without entropy = -59.49978953 energy(sigma->0) = -59.49192008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1502851E-03 (-0.1060173E-05)
number of electron 76.0000278 magnetization
augmentation part 11.1540104 magnetization
Broyden mixing:
rms(total) = 0.27849E-03 rms(broyden)= 0.27819E-03
rms(prec ) = 0.55888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8025
5.7994 2.7643 2.3047 2.3047 1.4724 0.9504 0.9504 1.1822 1.0337 1.0337
0.8463 0.9879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1796.73233483
-Hartree energ DENC = -7413.66262706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28615278
PAW double counting = 9068.91283803 -9081.08043774
entropy T*S EENTRO = 0.01180540
eigenvalues EBANDS = -1198.42070567
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48813565 eV
energy without entropy = -59.49994104 energy(sigma->0) = -59.49207078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.8620235E-04 (-0.5296076E-06)
number of electron 76.0000278 magnetization
augmentation part 11.1540104 magnetization
Broyden mixing:
rms(total) = 0.15834E-03 rms(broyden)= 0.15826E-03
rms(prec ) = 0.30331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9327
6.7932 3.1299 2.7519 2.4974 1.7618 0.9547 0.9547 1.2147 1.2147 1.1097
1.0084 0.8668 0.8668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1796.73233483
-Hartree energ DENC = -7413.67658711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28608716
PAW double counting = 9068.49177716 -9080.65955084
entropy T*S EENTRO = 0.01180540
eigenvalues EBANDS = -1198.40659224
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48822185 eV
energy without entropy = -59.50002724 energy(sigma->0) = -59.49215698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.4552128E-04 (-0.3258152E-06)
number of electron 76.0000278 magnetization
augmentation part 11.1540126 magnetization
Broyden mixing:
rms(total) = 0.10905E-03 rms(broyden)= 0.10897E-03
rms(prec ) = 0.15497E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9238
7.0819 3.6286 2.6090 2.3121 1.9275 1.2625 1.2625 0.9564 0.9564 1.1006
1.1006 1.0163 0.8593 0.8593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1796.73233483
-Hartree energ DENC = -7413.68181911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28601482
PAW double counting = 9068.39284753 -9080.56059154
entropy T*S EENTRO = 0.01180494
eigenvalues EBANDS = -1198.40136262
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48826737 eV
energy without entropy = -59.50007231 energy(sigma->0) = -59.49220235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.1077431E-04 (-0.8073574E-07)
number of electron 76.0000278 magnetization
augmentation part 11.1540070 magnetization
Broyden mixing:
rms(total) = 0.51596E-04 rms(broyden)= 0.51548E-04
rms(prec ) = 0.89733E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0392
7.6630 4.2641 2.8428 2.4787 2.0919 1.8586 1.3075 1.3075 0.9547 0.9547
1.1001 1.1001 0.9488 0.8581 0.8581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1796.73233483
-Hartree energ DENC = -7413.68325032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28602294
PAW double counting = 9068.63796673 -9080.80566550
entropy T*S EENTRO = 0.01180486
eigenvalues EBANDS = -1198.39999548
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48827814 eV
energy without entropy = -59.50008301 energy(sigma->0) = -59.49221310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1139813E-04 (-0.8651316E-07)
number of electron 76.0000278 magnetization
augmentation part 11.1540037 magnetization
Broyden mixing:
rms(total) = 0.43399E-04 rms(broyden)= 0.43363E-04
rms(prec ) = 0.56437E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0147
7.9818 4.6416 2.8665 2.4887 2.3460 1.7057 1.2341 1.2341 0.9561 0.9561
1.0856 1.0598 0.9826 0.9826 0.8569 0.8569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1796.73233483
-Hartree energ DENC = -7413.68407698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28599304
PAW double counting = 9068.61111750 -9080.77878472
entropy T*S EENTRO = 0.01180479
eigenvalues EBANDS = -1198.39918179
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48828954 eV
energy without entropy = -59.50009433 energy(sigma->0) = -59.49222447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4388967E-06 (-0.1453795E-07)
number of electron 76.0000278 magnetization
augmentation part 11.1540037 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1796.73233483
-Hartree energ DENC = -7413.68403708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28598057
PAW double counting = 9068.62049048 -9080.78813499
entropy T*S EENTRO = 0.01180485
eigenvalues EBANDS = -1198.39923244
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48828998 eV
energy without entropy = -59.50009484 energy(sigma->0) = -59.49222493
--------------------------------------------------------------------------------------------------------
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 -95.6273 2 -95.7233 3 -75.1139 4 -85.5836 5 -85.5861
6 -85.7223 7 -85.5846 8 -85.7788 9 -86.1630 10 -85.7391
11 -87.8428 12 -87.5348
E-fermi : -6.3985 XC(G=0): -2.1857 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.3867 2.00000
2 -30.5765 2.00000
3 -30.3668 2.00000
4 -30.2416 2.00000
5 -29.7525 2.00000
6 -29.6454 2.00000
7 -29.5749 2.00000
8 -29.5410 2.00000
9 -27.4335 2.00000
10 -20.6527 2.00000
11 -15.0381 2.00000
12 -14.6430 2.00000
13 -13.9172 2.00000
14 -13.0064 2.00000
15 -12.7542 2.00000
16 -12.4635 2.00000
17 -12.1892 2.00000
18 -12.1022 2.00000
19 -11.9385 2.00000
20 -11.9047 2.00000
21 -11.7633 2.00000
22 -10.9046 2.00000
23 -10.7461 2.00000
24 -10.6523 2.00000
25 -10.5682 2.00000
26 -10.5209 2.00000
27 -10.4875 2.00000
28 -10.4093 2.00000
29 -10.0790 2.00000
30 -10.0186 2.00000
31 -9.7990 2.00000
32 -9.7158 2.00000
33 -9.5403 2.00000
34 -9.4811 2.00000
35 -9.0877 2.00000
36 -9.0023 2.00000
37 -8.6910 2.00000
38 -6.5664 1.99900
39 -5.8077 -0.00024
40 -2.3600 -0.00000
41 -0.6003 0.00000
42 0.8717 0.00000
43 0.9874 0.00000
44 1.3929 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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------------------------ 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 1050.03351 2012.41599 -1265.72208 -368.54188 146.61932 -270.94061
Hartree 2723.55569 3895.97120 794.15740 -289.15860 141.62980 -272.87218
E(xc) -407.49393 -408.44563 -408.37006 -0.04727 -0.01555 -0.05859
Local -4815.42074 -7036.27376 -630.62368 648.55883 -297.32689 564.91470
n-local -300.11084 -308.45479 -310.15685 -1.38413 -1.45646 4.31272
augment 143.65419 157.19875 151.23215 1.72584 1.83367 -4.98104
Kinetic 1575.90471 1656.33851 1638.38766 8.16835 8.86919 -20.93162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.7987748 -11.1710778 -11.0168369 -0.6788583 0.1530804 -0.5566143
in kB -15.6993749 -17.8980477 -17.6509264 -1.0876514 0.2452619 -0.8917949
external PRESSURE = -17.0827830 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
-----------------------------------------------------------------------------------------------
0.248E+02 -.562E+02 -.875E+01 -.247E+02 0.549E+02 0.874E+01 -.714E-01 0.138E+01 0.290E-01 -.576E-04 -.149E-04 0.685E-04
0.415E+02 0.285E+02 -.139E+02 -.435E+02 -.266E+02 0.157E+02 0.184E+01 -.160E+01 -.170E+01 0.292E-04 0.142E-04 0.429E-04
0.604E+02 -.230E+02 -.288E+02 -.731E+02 0.210E+02 0.335E+02 0.127E+02 0.200E+01 -.470E+01 0.119E-03 -.273E-05 -.214E-06
0.114E+02 -.234E+03 0.340E+03 -.660E+01 0.258E+03 -.383E+03 -.479E+01 -.237E+02 0.432E+02 -.136E-04 0.202E-06 0.503E-04
-.156E+03 -.236E+03 -.304E+03 0.182E+03 0.261E+03 0.339E+03 -.256E+02 -.245E+02 -.350E+02 0.276E-04 -.601E-04 0.308E-04
0.382E+03 -.129E+03 -.107E+03 -.430E+03 0.128E+03 0.120E+03 0.485E+02 0.118E+01 -.130E+02 -.123E-03 -.602E-04 0.254E-04
0.371E+03 0.599E+02 -.222E+03 -.413E+03 -.499E+02 0.246E+03 0.422E+02 -.100E+02 -.236E+02 -.133E-03 0.508E-04 0.102E-03
-.647E+02 0.278E+03 -.328E+03 0.903E+02 -.311E+03 0.356E+03 -.256E+02 0.329E+02 -.283E+02 0.955E-04 -.117E-04 -.362E-04
-.427E+03 -.150E+03 0.633E+02 0.470E+03 0.154E+03 -.720E+02 -.432E+02 -.469E+01 0.875E+01 0.162E-03 -.846E-04 0.627E-04
0.232E+03 0.186E+03 0.348E+03 -.247E+03 -.206E+03 -.390E+03 0.150E+02 0.194E+02 0.425E+02 0.599E-05 -.431E-04 -.887E-04
-.393E+02 0.934E+02 0.393E+03 0.159E+02 -.874E+02 -.418E+03 0.238E+02 -.628E+01 0.248E+02 0.981E-04 -.396E-04 -.255E-04
-.452E+03 0.187E+03 -.123E+03 0.480E+03 -.196E+03 0.145E+03 -.278E+02 0.841E+01 -.220E+02 -.451E-04 0.145E-03 -.513E-04
-----------------------------------------------------------------------------------------------
-.167E+02 0.546E+01 0.900E+01 -.227E-12 -.171E-12 0.284E-13 0.168E+02 -.546E+01 -.902E+01 0.165E-03 -.106E-03 0.181E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.02385 7.44392 5.41316 0.003582 0.062399 0.022393
2.95456 4.24827 5.34445 -0.220162 0.328761 0.097975
3.64188 5.83590 5.26762 -0.004383 0.064677 0.062864
3.17770 8.21219 4.03225 0.026721 0.049444 0.079633
3.83849 8.23084 6.52350 -0.023655 0.043357 -0.074606
1.49165 7.39754 5.81511 0.073908 -0.040213 -0.055739
1.60281 4.58534 6.09918 -0.305252 -0.018751 0.142600
3.76987 3.21359 6.21531 0.029186 -0.078045 0.064926
5.04347 6.02308 4.97060 -0.148245 -0.152021 0.016694
2.50549 3.61155 3.95738 0.197458 -0.047320 -0.022626
5.04997 3.62390 3.98347 0.398449 -0.267309 -0.126296
6.14431 3.30140 4.85068 -0.027607 0.055023 -0.207819
-----------------------------------------------------------------------------------
total drift: 0.014290 0.001442 -0.011341
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4882899814 eV
energy without entropy= -59.5000948353 energy(sigma->0) = -59.49222493
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.626 0.954 0.507 2.086
2 0.623 0.952 0.509 2.084
3 0.975 2.096 0.020 3.091
4 1.475 3.749 0.006 5.229
5 1.475 3.749 0.006 5.230
6 1.475 3.748 0.006 5.229
7 1.475 3.754 0.006 5.234
8 1.475 3.752 0.006 5.233
9 1.492 3.639 0.010 5.141
10 1.475 3.747 0.006 5.228
11 1.510 3.543 0.010 5.063
12 1.512 3.529 0.010 5.050
--------------------------------------------------
tot 15.59 37.21 1.10 53.90
total amount of memory used by VASP MPI-rank0 241663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1615. 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): 180.522
User time (sec): 179.682
System time (sec): 0.840
Elapsed time (sec): 180.655
Maximum memory used (kb): 912516.
Average memory used (kb): N/A
Minor page faults: 175947
Major page faults: 0
Voluntary context switches: 3181