./iterations/neb0_image07_iter28_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 00:27:28
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 0.762 0.527- 4 1.56 6 1.58 5 1.58 3 1.87
2 0.346 0.340 0.526- 8 1.60 10 1.63 7 1.65 12 1.68 11 1.99
3 0.414 0.606 0.525- 9 1.37 11 1.61 1 1.87
4 0.316 0.849 0.397- 1 1.56
5 0.385 0.837 0.643- 1 1.58
6 0.162 0.733 0.574- 1 1.58
7 0.240 0.447 0.593- 2 1.65
8 0.334 0.228 0.639- 2 1.60
9 0.534 0.659 0.487- 3 1.37
10 0.261 0.299 0.394- 2 1.63
11 0.410 0.491 0.413- 3 1.61 2 1.99
12 0.513 0.322 0.529- 2 1.68
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)
0.309351900 0.761769160 0.526887620
0.346155030 0.340375690 0.526179740
0.413537690 0.606274740 0.525000910
0.316060510 0.849254400 0.397338780
0.385260600 0.836697730 0.643425840
0.161868970 0.733252180 0.574431390
0.239719540 0.446996330 0.592747300
0.333942360 0.227678830 0.638547770
0.534119110 0.658621080 0.486966590
0.261122450 0.299259160 0.393808200
0.409910720 0.490540680 0.413069920
0.513354840 0.322031820 0.528866690
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)
0.30935190 0.76176916 0.52688762
0.34615503 0.34037569 0.52617974
0.41353769 0.60627474 0.52500091
0.31606051 0.84925440 0.39733878
0.38526060 0.83669773 0.64342584
0.16186897 0.73325218 0.57443139
0.23971954 0.44699633 0.59274730
0.33394236 0.22767883 0.63854777
0.53411911 0.65862108 0.48696659
0.26112245 0.29925916 0.39380820
0.40991072 0.49054068 0.41306992
0.51335484 0.32203182 0.52886669
position of ions in cartesian coordinates (Angst):
3.09351900 7.61769160 5.26887620
3.46155030 3.40375690 5.26179740
4.13537690 6.06274740 5.25000910
3.16060510 8.49254400 3.97338780
3.85260600 8.36697730 6.43425840
1.61868970 7.33252180 5.74431390
2.39719540 4.46996330 5.92747300
3.33942360 2.27678830 6.38547770
5.34119110 6.58621080 4.86966590
2.61122450 2.99259160 3.93808200
4.09910720 4.90540680 4.13069920
5.13354840 3.22031820 5.28866690
--------------------------------------------------------------------------------------------------------
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 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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 2276
Maximum index for augmentation-charges 4064 (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) : 0.8023760E+03 (-0.2587168E+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 = 2036.46251240
-Hartree energ DENC = -7535.67489252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.70579318
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01958964
eigenvalues EBANDS = -446.95091401
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 802.37595735 eV
energy without entropy = 802.35636771 energy(sigma->0) = 802.36942747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6958203E+03 (-0.6771012E+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 = 2036.46251240
-Hartree energ DENC = -7535.67489252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.70579318
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00193463
eigenvalues EBANDS = -1142.75359662
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.55561974 eV
energy without entropy = 106.55368510 energy(sigma->0) = 106.55497486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 801
total energy-change (2. order) :-0.1683778E+03 (-0.1678526E+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 = 2036.46251240
-Hartree energ DENC = -7535.67489252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.70579318
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01204356
eigenvalues EBANDS = -1311.14148534
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.82216006 eV
energy without entropy = -61.83420362 energy(sigma->0) = -61.82617458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.5148397E+01 (-0.5118489E+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 = 2036.46251240
-Hartree energ DENC = -7535.67489252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.70579318
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159849
eigenvalues EBANDS = -1316.28943745
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.97055723 eV
energy without entropy = -66.98215572 energy(sigma->0) = -66.97442340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.6142787E-01 (-0.6123346E-01)
number of electron 75.9999966 magnetization
augmentation part 12.0624870 magnetization
Broyden mixing:
rms(total) = 0.19151E+01 rms(broyden)= 0.19110E+01
rms(prec ) = 0.22395E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2036.46251240
-Hartree energ DENC = -7535.67489252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.70579318
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159628
eigenvalues EBANDS = -1316.35086310
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.03198510 eV
energy without entropy = -67.04358138 energy(sigma->0) = -67.03585053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.5112001E+01 (-0.1950198E+01)
number of electron 75.9999968 magnetization
augmentation part 11.2004437 magnetization
Broyden mixing:
rms(total) = 0.10165E+01 rms(broyden)= 0.10156E+01
rms(prec ) = 0.10798E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
1.2114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2036.46251240
-Hartree energ DENC = -7632.73609847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26892544
PAW double counting = 6456.02467991 -6470.75285004
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1217.93125358
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.91998411 eV
energy without entropy = -61.93158055 energy(sigma->0) = -61.92384959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.2027787E+00 (-0.1507289E+00)
number of electron 75.9999968 magnetization
augmentation part 11.1816554 magnetization
Broyden mixing:
rms(total) = 0.40590E+00 rms(broyden)= 0.40584E+00
rms(prec ) = 0.45359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2978
1.0916 1.5041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2036.46251240
-Hartree energ DENC = -7641.23295731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.96267647
PAW double counting = 7690.98316520 -7704.25175668
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1211.38494568
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.71720543 eV
energy without entropy = -61.72880181 energy(sigma->0) = -61.72107089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.5912550E-01 (-0.1575116E-01)
number of electron 75.9999967 magnetization
augmentation part 11.1827657 magnetization
Broyden mixing:
rms(total) = 0.15655E+00 rms(broyden)= 0.15650E+00
rms(prec ) = 0.18753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4228
2.2267 0.9682 1.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2036.46251240
-Hartree energ DENC = -7645.96600977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32782857
PAW double counting = 8326.35262953 -8338.83446927
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1207.74467155
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.65807993 eV
energy without entropy = -61.66967630 energy(sigma->0) = -61.66194539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1541337E-01 (-0.3868019E-02)
number of electron 75.9999967 magnetization
augmentation part 11.1803187 magnetization
Broyden mixing:
rms(total) = 0.36090E-01 rms(broyden)= 0.36036E-01
rms(prec ) = 0.65450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3897
2.3829 1.1955 1.1158 0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2036.46251240
-Hartree energ DENC = -7649.62890187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61353948
PAW double counting = 8692.80780533 -8704.87547364
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1204.76624841
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.64266656 eV
energy without entropy = -61.65426293 energy(sigma->0) = -61.64653202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.4182751E-02 (-0.1312969E-02)
number of electron 75.9999967 magnetization
augmentation part 11.1745225 magnetization
Broyden mixing:
rms(total) = 0.23525E-01 rms(broyden)= 0.23508E-01
rms(prec ) = 0.44637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
2.4549 1.8401 0.9636 0.9636 0.8573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2036.46251240
-Hartree energ DENC = -7651.06431728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70265579
PAW double counting = 8727.50416066 -8739.51567586
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1203.47191969
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.63848381 eV
energy without entropy = -61.65008019 energy(sigma->0) = -61.64234927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.8549658E-03 (-0.3540093E-03)
number of electron 75.9999967 magnetization
augmentation part 11.1764404 magnetization
Broyden mixing:
rms(total) = 0.10075E-01 rms(broyden)= 0.10056E-01
rms(prec ) = 0.27164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4578
2.5769 2.1210 0.8933 1.0978 1.0288 1.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2036.46251240
-Hartree energ DENC = -7651.33222618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70732756
PAW double counting = 8692.74797216 -8704.73918785
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1203.22812728
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.63762885 eV
energy without entropy = -61.64922540 energy(sigma->0) = -61.64149436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1694241E-02 (-0.2260318E-03)
number of electron 75.9999967 magnetization
augmentation part 11.1759637 magnetization
Broyden mixing:
rms(total) = 0.74511E-02 rms(broyden)= 0.74453E-02
rms(prec ) = 0.17540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4869
2.8709 2.3034 1.4883 0.9397 0.9397 0.9331 0.9331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2036.46251240
-Hartree energ DENC = -7651.49054517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71138822
PAW double counting = 8674.65130751 -8686.65044129
entropy T*S EENTRO = 0.01159738
eigenvalues EBANDS = -1203.06764593
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.63932309 eV
energy without entropy = -61.65092047 energy(sigma->0) = -61.64318888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.2982736E-02 (-0.1167991E-03)
number of electron 75.9999967 magnetization
augmentation part 11.1761923 magnetization
Broyden mixing:
rms(total) = 0.67942E-02 rms(broyden)= 0.67800E-02
rms(prec ) = 0.11134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6160
3.6978 2.4604 1.8795 1.0706 1.0706 0.9365 0.9062 0.9062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2036.46251240
-Hartree energ DENC = -7651.37896127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69992082
PAW double counting = 8669.66066885 -8681.66572822
entropy T*S EENTRO = 0.01159938
eigenvalues EBANDS = -1203.16482157
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.64230582 eV
energy without entropy = -61.65390520 energy(sigma->0) = -61.64617228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2188484E-02 (-0.5916312E-04)
number of electron 75.9999967 magnetization
augmentation part 11.1754240 magnetization
Broyden mixing:
rms(total) = 0.38020E-02 rms(broyden)= 0.37999E-02
rms(prec ) = 0.65328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5938
4.1775 2.4573 2.0438 1.1039 1.1039 0.9531 0.9183 0.9183 0.6686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2036.46251240
-Hartree energ DENC = -7651.35324956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69716642
PAW double counting = 8676.12939269 -8688.13818829
entropy T*S EENTRO = 0.01160145
eigenvalues EBANDS = -1203.18623321
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.64449431 eV
energy without entropy = -61.65609576 energy(sigma->0) = -61.64836146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1330908E-02 (-0.1335024E-04)
number of electron 75.9999967 magnetization
augmentation part 11.1757353 magnetization
Broyden mixing:
rms(total) = 0.19701E-02 rms(broyden)= 0.19692E-02
rms(prec ) = 0.40553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7041
4.9213 2.5770 2.2419 1.2483 1.2483 1.0580 1.0580 0.9045 0.8919 0.8919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2036.46251240
-Hartree energ DENC = -7651.28136677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69242755
PAW double counting = 8684.13193451 -8696.13771501
entropy T*S EENTRO = 0.01160173
eigenvalues EBANDS = -1203.25772341
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.64582522 eV
energy without entropy = -61.65742695 energy(sigma->0) = -61.64969246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.9092203E-03 (-0.5836358E-05)
number of electron 75.9999967 magnetization
augmentation part 11.1757047 magnetization
Broyden mixing:
rms(total) = 0.11386E-02 rms(broyden)= 0.11376E-02
rms(prec ) = 0.23521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8707
6.3287 2.9555 2.3960 2.0735 1.0680 1.0680 1.0370 1.0370 0.8894 0.8621
0.8621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2036.46251240
-Hartree energ DENC = -7651.25994070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69040456
PAW double counting = 8687.37418532 -8699.38091868
entropy T*S EENTRO = 0.01160168
eigenvalues EBANDS = -1203.27708279
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.64673444 eV
energy without entropy = -61.65833611 energy(sigma->0) = -61.65060166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.5960349E-03 (-0.4329019E-05)
number of electron 75.9999967 magnetization
augmentation part 11.1758839 magnetization
Broyden mixing:
rms(total) = 0.85147E-03 rms(broyden)= 0.85124E-03
rms(prec ) = 0.12301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9281
6.8604 3.3031 2.4432 2.2146 1.3619 1.1340 1.1340 1.0221 1.0221 0.8762
0.8826 0.8826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2036.46251240
-Hartree energ DENC = -7651.23663082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68873141
PAW double counting = 8688.19440301 -8700.20082591
entropy T*S EENTRO = 0.01160141
eigenvalues EBANDS = -1203.29962576
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.64733047 eV
energy without entropy = -61.65893188 energy(sigma->0) = -61.65119761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1873412E-03 (-0.9808835E-06)
number of electron 75.9999967 magnetization
augmentation part 11.1757755 magnetization
Broyden mixing:
rms(total) = 0.41852E-03 rms(broyden)= 0.41828E-03
rms(prec ) = 0.59213E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9595
7.2962 3.5723 2.5634 2.2289 1.9146 1.2021 1.0617 1.0617 0.8867 0.9606
0.9606 0.8825 0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2036.46251240
-Hartree energ DENC = -7651.24432423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68958288
PAW double counting = 8686.65642170 -8698.66376110
entropy T*S EENTRO = 0.01160140
eigenvalues EBANDS = -1203.29205465
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.64751781 eV
energy without entropy = -61.65911921 energy(sigma->0) = -61.65138495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5394315E-04 (-0.3038721E-06)
number of electron 75.9999967 magnetization
augmentation part 11.1757827 magnetization
Broyden mixing:
rms(total) = 0.18578E-03 rms(broyden)= 0.18569E-03
rms(prec ) = 0.28222E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0171
7.8058 4.0433 2.5579 2.2464 2.2464 1.3583 1.1176 1.1176 1.1632 0.8822
0.8866 0.8866 0.9640 0.9640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2036.46251240
-Hartree energ DENC = -7651.24063404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68951987
PAW double counting = 8686.09474952 -8698.10188137
entropy T*S EENTRO = 0.01160134
eigenvalues EBANDS = -1203.29594327
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.64757176 eV
energy without entropy = -61.65917309 energy(sigma->0) = -61.65143887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.2617534E-04 (-0.1592820E-06)
number of electron 75.9999967 magnetization
augmentation part 11.1757855 magnetization
Broyden mixing:
rms(total) = 0.10081E-03 rms(broyden)= 0.10069E-03
rms(prec ) = 0.15067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0303
8.0027 4.4611 2.8810 2.4334 2.0941 1.5577 1.1265 1.1265 1.0916 1.0916
0.8813 0.9741 0.9741 0.8798 0.8798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2036.46251240
-Hartree energ DENC = -7651.24001626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68954940
PAW double counting = 8685.92599603 -8697.93303009
entropy T*S EENTRO = 0.01160132
eigenvalues EBANDS = -1203.29671452
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.64759793 eV
energy without entropy = -61.65919925 energy(sigma->0) = -61.65146504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 566
total energy-change (2. order) :-0.1143769E-04 (-0.4845634E-07)
number of electron 75.9999967 magnetization
augmentation part 11.1757873 magnetization
Broyden mixing:
rms(total) = 0.55818E-04 rms(broyden)= 0.55778E-04
rms(prec ) = 0.80199E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0473
8.2070 4.7497 2.9973 2.4835 2.0266 2.0266 1.1725 1.1725 0.8853 0.8853
0.9684 0.9684 0.8826 1.1091 1.1091 1.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2036.46251240
-Hartree energ DENC = -7651.23914977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68952859
PAW double counting = 8685.83911453 -8697.84612567
entropy T*S EENTRO = 0.01160133
eigenvalues EBANDS = -1203.29759457
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.64760937 eV
energy without entropy = -61.65921069 energy(sigma->0) = -61.65147648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 545
total energy-change (2. order) :-0.7088065E-05 (-0.2991238E-07)
number of electron 75.9999967 magnetization
augmentation part 11.1757873 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2036.46251240
-Hartree energ DENC = -7651.23797743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68949924
PAW double counting = 8685.91866738 -8697.92565521
entropy T*S EENTRO = 0.01160134
eigenvalues EBANDS = -1203.29876796
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.64761646 eV
energy without entropy = -61.65921779 energy(sigma->0) = -61.65148357
--------------------------------------------------------------------------------------------------------
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 -96.7722 2 -95.5861 3 -77.9463 4 -86.6830 5 -86.4690
6 -86.5217 7 -84.9103 8 -84.4398 9 -87.8369 10 -84.9423
11 -87.3010 12 -84.4156
E-fermi : -7.2137 XC(G=0): -2.1531 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0478 2.00000
2 -31.2489 2.00000
3 -30.7959 2.00000
4 -30.6099 2.00000
5 -30.4417 2.00000
6 -29.4258 2.00000
7 -28.7770 2.00000
8 -28.6763 2.00000
9 -28.0567 2.00000
10 -21.0327 2.00000
11 -15.4118 2.00000
12 -14.7064 2.00000
13 -14.0785 2.00000
14 -13.7505 2.00000
15 -13.0243 2.00000
16 -12.7504 2.00000
17 -12.6948 2.00000
18 -11.8152 2.00000
19 -11.7580 2.00000
20 -11.4824 2.00000
21 -11.4115 2.00000
22 -11.3872 2.00000
23 -11.3505 2.00000
24 -11.0835 2.00000
25 -10.9550 2.00000
26 -10.7838 2.00000
27 -10.6145 2.00000
28 -10.3232 2.00000
29 -10.1510 2.00000
30 -9.9265 2.00000
31 -9.6858 2.00000
32 -9.5469 2.00000
33 -9.2697 2.00000
34 -8.9557 2.00000
35 -8.7571 2.00000
36 -8.5341 2.00000
37 -7.9120 2.00001
38 -7.3808 1.99697
39 -4.9596 -0.00000
40 -1.5794 0.00000
41 -1.2295 0.00000
42 0.0353 0.00000
43 0.7068 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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27.871 38.904 -0.006 -0.003 0.002 -0.011 -0.005 0.005
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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 -75.09345 3302.29741 -1190.74626 139.84797 -69.38883 -240.55423
Hartree 1776.96940 5004.28309 869.98092 68.77855 -34.21317 -177.04831
E(xc) -407.92020 -408.04246 -408.53673 0.31005 -0.08756 -0.27195
Local -2776.64416 -9402.84146 -774.95525 -190.90162 115.26300 408.02875
n-local -304.99903 -309.24855 -306.16825 0.53732 3.73894 -0.54259
augment 149.54263 152.55379 151.56764 -1.78079 -1.73190 1.17728
Kinetic 1604.42042 1630.94922 1627.22550 -12.96361 -16.47614 8.78017
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.6457569 -9.9703133 -11.5537938 3.8278737 -2.8956499 -0.4308814
in kB -21.8629224 -15.9742099 -18.5112265 6.1329325 -4.6393446 -0.6903484
external PRESSURE = -18.7827863 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
-----------------------------------------------------------------------------------------------
0.433E+02 -.234E+02 0.139E+02 -.442E+02 0.265E+02 -.132E+02 0.546E+00 -.324E+01 -.409E+00 0.701E-05 0.984E-04 0.958E-04
-.499E+01 0.683E+02 -.492E+01 0.114E+01 -.749E+02 0.864E+01 0.415E+01 0.596E+01 -.350E+01 -.588E-04 -.107E-04 0.109E-03
0.323E+02 -.270E+02 -.138E+03 -.443E+02 0.116E+02 0.169E+03 0.127E+02 0.148E+02 -.313E+02 -.100E-03 -.548E-05 -.283E-04
0.480E+02 -.213E+03 0.337E+03 -.458E+02 0.243E+03 -.380E+03 -.224E+01 -.304E+02 0.428E+02 0.844E-04 -.587E-04 0.768E-04
-.131E+03 -.209E+03 -.325E+03 0.155E+03 0.235E+03 0.363E+03 -.240E+02 -.256E+02 -.380E+02 0.273E-04 0.831E-04 0.135E-03
0.400E+03 -.488E+02 -.112E+03 -.449E+03 0.394E+02 0.129E+03 0.488E+02 0.921E+01 -.166E+02 0.265E-03 -.396E-04 0.305E-04
0.338E+03 -.367E+02 -.248E+03 -.368E+03 0.609E+02 0.266E+03 0.308E+02 -.243E+02 -.187E+02 0.145E-03 0.135E-03 -.145E-04
0.577E+02 0.267E+03 -.312E+03 -.602E+02 -.300E+03 0.345E+03 0.174E+01 0.322E+02 -.337E+02 0.371E-04 -.802E-04 0.195E-03
-.511E+03 -.174E+03 0.838E+02 0.559E+03 0.191E+03 -.971E+02 -.477E+02 -.155E+02 0.133E+02 -.437E-03 -.105E-04 0.790E-04
0.240E+03 0.198E+03 0.345E+03 -.266E+03 -.209E+03 -.382E+03 0.261E+02 0.108E+02 0.370E+02 0.624E-04 0.106E-03 0.605E-04
-.876E+02 0.388E+02 0.417E+03 0.950E+02 -.453E+02 -.444E+03 -.868E+01 0.839E+01 0.273E+02 -.124E-03 0.334E-03 0.387E-03
-.426E+03 0.171E+03 -.333E+02 0.466E+03 -.177E+03 0.352E+02 -.418E+02 0.674E+01 -.234E+01 -.270E-03 0.115E-03 0.706E-04
-----------------------------------------------------------------------------------------------
-.437E+00 0.109E+02 0.241E+02 -.114E-12 0.000E+00 -.355E-13 0.440E+00 -.109E+02 -.241E+02 -.362E-03 0.666E-03 0.120E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.09352 7.61769 5.26888 -0.348126 -0.131928 0.328010
3.46155 3.40376 5.26180 0.296093 -0.600848 0.218824
4.13538 6.06275 5.25001 0.623853 -0.585384 -0.159970
3.16061 8.49254 3.97339 -0.015481 -0.019216 -0.493711
3.85261 8.36698 6.43426 0.103668 -0.211241 -0.004100
1.61869 7.33252 5.74431 0.133875 -0.202220 -0.284275
2.39720 4.46996 5.92747 0.911472 -0.177610 -0.207624
3.33942 2.27679 6.38548 -0.749491 -0.612879 0.144946
5.34119 6.58621 4.86967 0.826859 0.585953 -0.007318
2.61122 2.99259 3.93808 0.958848 -0.376437 0.579002
4.09911 4.90541 4.13070 -1.223286 1.886595 0.243737
5.13355 3.22032 5.28867 -1.518284 0.445215 -0.357522
-----------------------------------------------------------------------------------
total drift: 0.002280 0.018515 -0.006298
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -61.6476164569 eV
energy without entropy= -61.6592177943 energy(sigma->0) = -61.65148357
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.934 0.490 2.055
2 0.589 0.862 0.471 1.921
3 1.079 1.791 0.034 2.905
4 1.477 3.747 0.007 5.231
5 1.477 3.742 0.006 5.225
6 1.478 3.741 0.006 5.225
7 1.474 3.742 0.005 5.221
8 1.473 3.759 0.006 5.237
9 1.495 3.651 0.014 5.161
10 1.475 3.739 0.005 5.219
11 1.499 3.629 0.006 5.134
12 1.476 3.725 0.005 5.206
--------------------------------------------------
tot 15.62 37.06 1.05 53.74
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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): 187.951
User time (sec): 187.127
System time (sec): 0.824
Elapsed time (sec): 188.121
Maximum memory used (kb): 905448.
Average memory used (kb): N/A
Minor page faults: 156761
Major page faults: 0
Voluntary context switches: 2554