./iterations/neb0_image08_iter9_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 2024.09.19 23:21:33
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 0.318 0.773 0.528- 6 1.57 4 1.58 5 1.59 3 1.91
2 0.339 0.323 0.543- 8 1.62 12 1.63 10 1.64 7 1.69
3 0.424 0.615 0.510- 9 1.39 11 1.48 1 1.91
4 0.319 0.859 0.396- 1 1.58
5 0.385 0.856 0.647- 1 1.59
6 0.174 0.728 0.570- 1 1.57
7 0.224 0.423 0.617- 2 1.69
8 0.305 0.190 0.628- 2 1.62
9 0.543 0.676 0.471- 3 1.39
10 0.274 0.300 0.394- 2 1.64
11 0.417 0.511 0.404- 3 1.48
12 0.502 0.318 0.537- 2 1.63
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)
0.318465260 0.773214750 0.528463680
0.338582860 0.323089090 0.543097250
0.424340240 0.614812470 0.510441810
0.318947880 0.859367330 0.395878780
0.384870470 0.855657200 0.647055900
0.173597400 0.728390610 0.570267370
0.223972240 0.423383860 0.617463900
0.304948000 0.189778620 0.628489210
0.543497520 0.675546250 0.470894740
0.274493350 0.300070370 0.394070970
0.416947830 0.511306980 0.404413520
0.501740690 0.318134260 0.536733610
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)
0.31846526 0.77321475 0.52846368
0.33858286 0.32308909 0.54309725
0.42434024 0.61481247 0.51044181
0.31894788 0.85936733 0.39587878
0.38487047 0.85565720 0.64705590
0.17359740 0.72839061 0.57026737
0.22397224 0.42338386 0.61746390
0.30494800 0.18977862 0.62848921
0.54349752 0.67554625 0.47089474
0.27449335 0.30007037 0.39407097
0.41694783 0.51130698 0.40441352
0.50174069 0.31813426 0.53673361
position of ions in cartesian coordinates (Angst):
3.18465260 7.73214750 5.28463680
3.38582860 3.23089090 5.43097250
4.24340240 6.14812470 5.10441810
3.18947880 8.59367330 3.95878780
3.84870470 8.55657200 6.47055900
1.73597400 7.28390610 5.70267370
2.23972240 4.23383860 6.17463900
3.04948000 1.89778620 6.28489210
5.43497520 6.75546250 4.70894740
2.74493350 3.00070370 3.94070970
4.16947830 5.11306980 4.04413520
5.01740690 3.18134260 5.36733610
--------------------------------------------------------------------------------------------------------
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 2273
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7918816E+03 (-0.2587703E+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 = 1783.74004831
-Hartree energ DENC = -7291.11198079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09368429
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01624051
eigenvalues EBANDS = -448.63782116
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 791.88155879 eV
energy without entropy = 791.89779930 energy(sigma->0) = 791.88697229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6899271E+03 (-0.6736970E+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 = 1783.74004831
-Hartree energ DENC = -7291.11198079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09368429
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00305920
eigenvalues EBANDS = -1138.58423191
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.95444775 eV
energy without entropy = 101.95138854 energy(sigma->0) = 101.95342801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.1640751E+03 (-0.1635357E+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 = 1783.74004831
-Hartree energ DENC = -7291.11198079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09368429
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01482019
eigenvalues EBANDS = -1302.67110659
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12066594 eV
energy without entropy = -62.13548613 energy(sigma->0) = -62.12560600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.5055244E+01 (-0.5028488E+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 = 1783.74004831
-Hartree energ DENC = -7291.11198079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09368429
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159598
eigenvalues EBANDS = -1307.72312650
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.17591006 eV
energy without entropy = -67.18750605 energy(sigma->0) = -67.17977539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.5881216E-01 (-0.5867217E-01)
number of electron 75.9999831 magnetization
augmentation part 12.0547077 magnetization
Broyden mixing:
rms(total) = 0.18670E+01 rms(broyden)= 0.18625E+01
rms(prec ) = 0.21885E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1783.74004831
-Hartree energ DENC = -7291.11198079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09368429
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -1307.78193902
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.23472222 eV
energy without entropy = -67.24631856 energy(sigma->0) = -67.23858766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) : 0.4893732E+01 (-0.1928077E+01)
number of electron 75.9999843 magnetization
augmentation part 11.1808829 magnetization
Broyden mixing:
rms(total) = 0.10122E+01 rms(broyden)= 0.10113E+01
rms(prec ) = 0.10699E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1858
1.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1783.74004831
-Hartree energ DENC = -7388.48583208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.65198041
PAW double counting = 6394.93139776 -6409.56946780
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1209.35321683
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.34099005 eV
energy without entropy = -62.35258644 energy(sigma->0) = -62.34485551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) : 0.1920999E+00 (-0.1030292E+00)
number of electron 75.9999842 magnetization
augmentation part 11.1702831 magnetization
Broyden mixing:
rms(total) = 0.39565E+00 rms(broyden)= 0.39561E+00
rms(prec ) = 0.43563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2984
1.0463 1.5505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1783.74004831
-Hartree energ DENC = -7395.31306391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24025177
PAW double counting = 7540.66604905 -7553.82450304
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1204.40177244
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.14889011 eV
energy without entropy = -62.16048646 energy(sigma->0) = -62.15275556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2145073E-01 (-0.1035088E-01)
number of electron 75.9999842 magnetization
augmentation part 11.1653543 magnetization
Broyden mixing:
rms(total) = 0.14244E+00 rms(broyden)= 0.14243E+00
rms(prec ) = 0.16325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4937
2.3560 1.0218 1.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1783.74004831
-Hartree energ DENC = -7400.41971078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64245550
PAW double counting = 8163.55756219 -8175.88516325
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1200.50673149
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12743937 eV
energy without entropy = -62.13903573 energy(sigma->0) = -62.13130482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.4855093E-02 (-0.2517704E-02)
number of electron 75.9999842 magnetization
augmentation part 11.1615705 magnetization
Broyden mixing:
rms(total) = 0.33711E-01 rms(broyden)= 0.33696E-01
rms(prec ) = 0.46057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
2.4106 1.5350 0.9808 0.9808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1783.74004831
-Hartree energ DENC = -7404.31139431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93566616
PAW double counting = 8495.44060707 -8507.31797931
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1197.36334253
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13229446 eV
energy without entropy = -62.14389082 energy(sigma->0) = -62.13615992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4245842E-03 (-0.7065713E-03)
number of electron 75.9999842 magnetization
augmentation part 11.1595837 magnetization
Broyden mixing:
rms(total) = 0.18960E-01 rms(broyden)= 0.18947E-01
rms(prec ) = 0.28679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4163
2.4500 1.8184 0.9416 0.9416 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1783.74004831
-Hartree energ DENC = -7405.21596030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97675736
PAW double counting = 8468.67149870 -8480.52890181
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.52026146
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13271905 eV
energy without entropy = -62.14431541 energy(sigma->0) = -62.13658450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.5604803E-03 (-0.1032809E-03)
number of electron 75.9999842 magnetization
augmentation part 11.1605979 magnetization
Broyden mixing:
rms(total) = 0.80428E-02 rms(broyden)= 0.80353E-02
rms(prec ) = 0.17771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4232
2.5319 2.0965 0.9427 0.9427 1.0126 1.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1783.74004831
-Hartree energ DENC = -7405.39837300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97974771
PAW double counting = 8444.83059228 -8456.68203617
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.34735881
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13327953 eV
energy without entropy = -62.14487589 energy(sigma->0) = -62.13714498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1050168E-02 (-0.4829678E-04)
number of electron 75.9999842 magnetization
augmentation part 11.1606640 magnetization
Broyden mixing:
rms(total) = 0.43305E-02 rms(broyden)= 0.43286E-02
rms(prec ) = 0.11479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4858
2.7781 2.3474 1.5003 0.9542 0.9542 0.9332 0.9332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1783.74004831
-Hartree energ DENC = -7405.61777840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98495045
PAW double counting = 8424.55110560 -8436.40699631
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.12975949
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13432970 eV
energy without entropy = -62.14592606 energy(sigma->0) = -62.13819515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1384582E-02 (-0.4578350E-04)
number of electron 75.9999842 magnetization
augmentation part 11.1602195 magnetization
Broyden mixing:
rms(total) = 0.49241E-02 rms(broyden)= 0.49221E-02
rms(prec ) = 0.79775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6177
3.4441 2.4583 2.0234 1.0791 1.0577 1.0577 0.9107 0.9107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1783.74004831
-Hartree energ DENC = -7405.74126811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98677730
PAW double counting = 8418.08022524 -8429.94155490
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.00404226
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13571428 eV
energy without entropy = -62.14731064 energy(sigma->0) = -62.13957973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) :-0.1566505E-02 (-0.4375399E-04)
number of electron 75.9999842 magnetization
augmentation part 11.1597574 magnetization
Broyden mixing:
rms(total) = 0.19049E-02 rms(broyden)= 0.19004E-02
rms(prec ) = 0.36660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6922
3.9865 2.5241 2.3225 1.4897 1.0225 1.0225 0.9071 0.9773 0.9773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1783.74004831
-Hartree energ DENC = -7405.74894234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98332113
PAW double counting = 8426.21586165 -8438.07656863
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1195.99510105
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13728078 eV
energy without entropy = -62.14887714 energy(sigma->0) = -62.14114624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.7015767E-03 (-0.1050352E-04)
number of electron 75.9999842 magnetization
augmentation part 11.1600551 magnetization
Broyden mixing:
rms(total) = 0.13830E-02 rms(broyden)= 0.13817E-02
rms(prec ) = 0.23178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6946
4.5777 2.6040 2.2963 1.3959 1.3959 1.0182 1.0182 0.9475 0.8464 0.8464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1783.74004831
-Hartree energ DENC = -7405.73050535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98002147
PAW double counting = 8430.81361018 -8442.67065663
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.01460049
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13798236 eV
energy without entropy = -62.14957872 energy(sigma->0) = -62.14184781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2889458E-03 (-0.3190765E-05)
number of electron 75.9999842 magnetization
augmentation part 11.1601037 magnetization
Broyden mixing:
rms(total) = 0.89479E-03 rms(broyden)= 0.89391E-03
rms(prec ) = 0.15224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7753
5.4353 2.7203 2.1380 2.0296 1.1304 1.1304 1.0708 1.0708 0.9585 0.9220
0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1783.74004831
-Hartree energ DENC = -7405.73776004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97953545
PAW double counting = 8430.77020748 -8442.62792116
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.00648150
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13827131 eV
energy without entropy = -62.14986766 energy(sigma->0) = -62.14213676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1723496E-03 (-0.9848255E-06)
number of electron 75.9999842 magnetization
augmentation part 11.1601490 magnetization
Broyden mixing:
rms(total) = 0.46156E-03 rms(broyden)= 0.46099E-03
rms(prec ) = 0.87847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8518
6.3111 2.9176 2.2966 2.2966 1.2549 1.2549 1.1960 0.9592 0.9592 0.9476
0.9137 0.9137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1783.74004831
-Hartree energ DENC = -7405.73080129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97891440
PAW double counting = 8430.59687118 -8442.45474843
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.01282798
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13844366 eV
energy without entropy = -62.15004001 energy(sigma->0) = -62.14230911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1405624E-03 (-0.1128524E-05)
number of electron 75.9999842 magnetization
augmentation part 11.1600647 magnetization
Broyden mixing:
rms(total) = 0.37285E-03 rms(broyden)= 0.37255E-03
rms(prec ) = 0.55196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9256
7.0210 3.4419 2.5902 2.2396 1.8241 1.0672 1.0672 1.0678 0.9470 0.9470
0.9882 0.9882 0.8437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1783.74004831
-Hartree energ DENC = -7405.73985804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97964692
PAW double counting = 8430.45154519 -8442.31012273
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.00394401
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13858422 eV
energy without entropy = -62.15018058 energy(sigma->0) = -62.14244967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5707923E-04 (-0.3740982E-06)
number of electron 75.9999842 magnetization
augmentation part 11.1600412 magnetization
Broyden mixing:
rms(total) = 0.17287E-03 rms(broyden)= 0.17277E-03
rms(prec ) = 0.25634E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9397
7.4589 3.5484 2.6218 2.3090 1.7819 1.4062 1.1477 1.1477 1.0293 1.0293
0.9260 0.9260 0.9432 0.8810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1783.74004831
-Hartree energ DENC = -7405.74000226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97983961
PAW double counting = 8430.19761140 -8442.05644081
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.00379769
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13864130 eV
energy without entropy = -62.15023766 energy(sigma->0) = -62.14250675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.2401418E-04 (-0.1895714E-06)
number of electron 75.9999842 magnetization
augmentation part 11.1600908 magnetization
Broyden mixing:
rms(total) = 0.16551E-03 rms(broyden)= 0.16539E-03
rms(prec ) = 0.21334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9713
7.6362 4.0529 2.6776 2.2281 2.2281 1.8943 1.0714 1.0714 1.1112 0.9334
0.9334 0.9963 0.9963 0.8694 0.8694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1783.74004831
-Hartree energ DENC = -7405.73220873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97936676
PAW double counting = 8429.98720336 -8441.84571926
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.01145590
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13866531 eV
energy without entropy = -62.15026167 energy(sigma->0) = -62.14253076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.1220523E-04 (-0.6436400E-07)
number of electron 75.9999842 magnetization
augmentation part 11.1600899 magnetization
Broyden mixing:
rms(total) = 0.98579E-04 rms(broyden)= 0.98549E-04
rms(prec ) = 0.12555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9932
8.0655 4.3705 2.7228 2.3657 2.3657 1.7748 1.1524 1.1524 1.3043 0.9519
0.9519 0.9793 0.9793 0.8806 0.9370 0.9370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1783.74004831
-Hartree energ DENC = -7405.73192702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97938843
PAW double counting = 8429.94704522 -8441.80552957
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.01180303
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13867752 eV
energy without entropy = -62.15027387 energy(sigma->0) = -62.14254297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.5336799E-05 (-0.4094189E-07)
number of electron 75.9999842 magnetization
augmentation part 11.1600899 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1783.74004831
-Hartree energ DENC = -7405.73314404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97950530
PAW double counting = 8429.96801596 -8441.82656889
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.01063964
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.13868285 eV
energy without entropy = -62.15027921 energy(sigma->0) = -62.14254831
--------------------------------------------------------------------------------------------------------
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 -96.5361 2 -96.1386 3 -77.1669 4 -86.2809 5 -86.3320
6 -86.3295 7 -85.1572 8 -84.9822 9 -86.8785 10 -85.0812
11 -86.6928 12 -85.5910
E-fermi : -6.3754 XC(G=0): -2.1807 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.2102 2.00000
2 -30.9383 2.00000
3 -30.2994 2.00000
4 -30.2472 2.00000
5 -30.1708 2.00000
6 -29.8105 2.00000
7 -29.2640 2.00000
8 -28.9014 2.00000
9 -28.7453 2.00000
10 -20.1670 2.00000
11 -14.9410 2.00000
12 -14.1191 2.00000
13 -13.8127 2.00000
14 -13.3893 2.00000
15 -12.6868 2.00000
16 -12.5643 2.00000
17 -12.3532 2.00000
18 -11.8860 2.00000
19 -11.5629 2.00000
20 -11.4067 2.00000
21 -11.3127 2.00000
22 -11.1639 2.00000
23 -11.1315 2.00000
24 -10.7179 2.00000
25 -10.5730 2.00000
26 -10.5250 2.00000
27 -10.2921 2.00000
28 -10.2237 2.00000
29 -10.1301 2.00000
30 -10.0912 2.00000
31 -9.9925 2.00000
32 -9.9148 2.00000
33 -9.7297 2.00000
34 -9.3530 2.00000
35 -9.0788 2.00000
36 -8.9237 2.00000
37 -8.7967 2.00000
38 -6.5425 1.99727
39 -3.1270 -0.00000
40 -1.6086 -0.00000
41 -1.1434 -0.00000
42 -0.5486 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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27.821 38.833 0.001 0.006 0.004 0.001 0.011 0.008
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0.006 0.008 0.003 0.001 8.192 0.006 0.002 15.298
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 -335.05390 3316.58567 -1197.79655 214.08867 -29.46644 -336.37762
Hartree 1548.13400 5014.35160 843.24422 113.78330 -36.31303 -251.29862
E(xc) -407.40229 -407.35544 -407.74787 0.26162 0.09048 -0.22991
Local -2289.44842 -9427.05114 -740.52320 -306.12706 81.67421 576.14146
n-local -304.81389 -310.18323 -307.68080 2.40017 3.67297 -2.12521
augment 149.57535 152.43167 151.37713 -2.38597 -2.14564 1.72555
Kinetic 1602.98328 1626.67832 1623.71274 -18.10328 -20.31286 14.15583
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.9472573 -14.4639045 -15.3356957 3.9174543 -2.8003142 1.9914838
in kB -25.5503341 -23.1737399 -24.5705039 6.2764565 -4.4866000 3.1907102
external PRESSURE = -24.4315260 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
-----------------------------------------------------------------------------------------------
0.217E+02 -.150E+02 -.418E+01 -.239E+02 0.164E+02 0.329E+01 0.257E+01 -.213E+01 0.346E+00 -.140E-03 -.160E-04 -.144E-04
-.647E+01 0.160E+02 -.425E+02 0.311E+01 -.237E+02 0.419E+02 0.136E+01 0.669E+01 0.330E+00 0.518E-05 -.616E-04 0.193E-04
0.268E+02 -.116E+02 -.152E+03 -.360E+02 0.174E+00 0.185E+03 0.937E+01 0.114E+02 -.325E+02 -.211E-03 0.699E-04 0.209E-03
0.573E+02 -.195E+03 0.332E+03 -.571E+02 0.223E+03 -.375E+03 -.189E+00 -.279E+02 0.427E+02 0.687E-04 -.776E-05 -.107E-04
-.124E+03 -.167E+03 -.319E+03 0.144E+03 0.194E+03 0.357E+03 -.206E+02 -.277E+02 -.381E+02 -.102E-03 -.649E-04 0.742E-06
0.387E+03 -.961E+01 -.107E+03 -.434E+03 -.534E+01 0.121E+03 0.478E+02 0.149E+02 -.140E+02 -.380E-04 -.232E-04 0.886E-04
0.288E+03 -.595E+02 -.243E+03 -.317E+03 0.810E+02 0.261E+03 0.320E+02 -.222E+02 -.191E+02 -.109E-05 0.136E-03 -.515E-05
0.862E+02 0.230E+03 -.242E+03 -.964E+02 -.267E+03 0.267E+03 0.106E+02 0.380E+02 -.248E+02 -.714E-04 -.111E-03 0.120E-03
-.490E+03 -.169E+03 0.903E+02 0.534E+03 0.186E+03 -.104E+03 -.428E+02 -.167E+02 0.136E+02 -.111E-03 0.142E-03 -.468E-04
0.196E+03 0.142E+03 0.356E+03 -.214E+03 -.148E+03 -.397E+03 0.191E+02 0.665E+01 0.419E+02 -.504E-04 0.619E-04 -.654E-04
-.570E+02 0.102E+03 0.387E+03 0.590E+02 -.125E+03 -.416E+03 -.327E+01 0.242E+02 0.291E+02 -.114E-03 0.777E-04 -.123E-04
-.393E+03 0.129E+03 -.579E+02 0.439E+03 -.132E+03 0.555E+02 -.475E+02 0.321E+01 0.286E+01 -.903E-04 0.112E-03 -.143E-04
-----------------------------------------------------------------------------------------------
-.847E+01 -.851E+01 -.232E+01 0.000E+00 0.284E-13 0.142E-13 0.846E+01 0.851E+01 0.232E+01 -.855E-03 0.316E-03 0.268E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.18465 7.73215 5.28464 0.294464 -0.663599 -0.545998
3.38583 3.23089 5.43097 -2.000208 -0.980055 -0.285528
4.24340 6.14812 5.10442 0.125232 -0.004103 0.374881
3.18948 8.59367 3.95879 -0.014154 -0.054974 0.072770
3.84870 8.55657 6.47056 -0.012546 -0.553025 -0.405128
1.73597 7.28391 5.70267 -0.073737 -0.060411 -0.036592
2.23972 4.23384 6.17464 2.521709 -0.672141 -1.088431
3.04948 1.89779 6.28489 0.383169 0.434402 -0.363938
5.43498 6.75546 4.70895 0.816607 0.593180 0.138204
2.74493 3.00070 3.94071 0.796576 0.117955 1.270144
4.16948 5.11307 4.04414 -1.242214 1.353513 0.395863
5.01741 3.18134 5.36734 -1.594899 0.489260 0.473753
-----------------------------------------------------------------------------------
total drift: -0.010035 -0.000796 0.004838
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -62.1386828531 eV
energy without entropy= -62.1502792114 energy(sigma->0) = -62.14254831
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.627 0.910 0.469 2.006
2 0.592 0.836 0.434 1.862
3 1.051 1.829 0.036 2.916
4 1.477 3.742 0.006 5.225
5 1.477 3.736 0.006 5.219
6 1.477 3.745 0.006 5.228
7 1.478 3.706 0.004 5.188
8 1.474 3.742 0.005 5.222
9 1.494 3.655 0.013 5.161
10 1.476 3.730 0.005 5.211
11 1.498 3.626 0.008 5.133
12 1.478 3.723 0.005 5.206
--------------------------------------------------
tot 15.60 36.98 1.00 53.58
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): 185.300
User time (sec): 184.409
System time (sec): 0.892
Elapsed time (sec): 185.476
Maximum memory used (kb): 917236.
Average memory used (kb): N/A
Minor page faults: 178116
Major page faults: 0
Voluntary context switches: 2920