./iterations/neb0_image07_iter21_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 00:03:06
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.309 0.764 0.529- 6 1.56 5 1.57 4 1.60 3 1.94
2 0.343 0.344 0.528- 10 1.57 8 1.58 7 1.59 12 1.66 11 1.96
3 0.415 0.601 0.519- 9 1.38 11 1.59 1 1.94
4 0.317 0.853 0.396- 1 1.60
5 0.385 0.840 0.644- 1 1.57
6 0.164 0.734 0.575- 1 1.56
7 0.234 0.436 0.596- 2 1.59
8 0.332 0.228 0.635- 2 1.58
9 0.534 0.661 0.484- 3 1.38
10 0.266 0.306 0.398- 2 1.57
11 0.417 0.483 0.412- 3 1.59 2 1.96
12 0.508 0.323 0.530- 2 1.66
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.309390190 0.763853190 0.528510600
0.343357540 0.343873990 0.528486080
0.415265350 0.601056460 0.518950840
0.316692450 0.853025080 0.396344560
0.384746980 0.839913780 0.643976690
0.164033450 0.733571390 0.575155590
0.233695030 0.436441920 0.596491050
0.331753840 0.227676920 0.634843320
0.534237260 0.661350800 0.484491960
0.265809060 0.305573520 0.398017790
0.417156700 0.483220370 0.412233390
0.508265880 0.323194370 0.529768870
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)
0.30939019 0.76385319 0.52851060
0.34335754 0.34387399 0.52848608
0.41526535 0.60105646 0.51895084
0.31669245 0.85302508 0.39634456
0.38474698 0.83991378 0.64397669
0.16403345 0.73357139 0.57515559
0.23369503 0.43644192 0.59649105
0.33175384 0.22767692 0.63484332
0.53423726 0.66135080 0.48449196
0.26580906 0.30557352 0.39801779
0.41715670 0.48322037 0.41223339
0.50826588 0.32319437 0.52976887
position of ions in cartesian coordinates (Angst):
3.09390190 7.63853190 5.28510600
3.43357540 3.43873990 5.28486080
4.15265350 6.01056460 5.18950840
3.16692450 8.53025080 3.96344560
3.84746980 8.39913780 6.43976690
1.64033450 7.33571390 5.75155590
2.33695030 4.36441920 5.96491050
3.31753840 2.27676920 6.34843320
5.34237260 6.61350800 4.84491960
2.65809060 3.05573520 3.98017790
4.17156700 4.83220370 4.12233390
5.08265880 3.23194370 5.29768870
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2276
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.8069829E+03 (-0.2590160E+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 = 2070.05698959
-Hartree energ DENC = -7562.26136705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.98121738
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00963045
eigenvalues EBANDS = -449.61741310
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 806.98292593 eV
energy without entropy = 806.97329548 energy(sigma->0) = 806.97971578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.7004197E+03 (-0.6817195E+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 = 2070.05698959
-Hartree energ DENC = -7562.26136705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.98121738
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00390742
eigenvalues EBANDS = -1150.03134089
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.56327511 eV
energy without entropy = 106.55936769 energy(sigma->0) = 106.56197264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 793
total energy-change (2. order) :-0.1680964E+03 (-0.1675514E+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 = 2070.05698959
-Hartree energ DENC = -7562.26136705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.98121738
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00550050
eigenvalues EBANDS = -1318.12930871
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.53309963 eV
energy without entropy = -61.53860013 energy(sigma->0) = -61.53493313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.5193470E+01 (-0.5171752E+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 = 2070.05698959
-Hartree energ DENC = -7562.26136705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.98121738
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1323.32887526
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.72657010 eV
energy without entropy = -66.73816668 energy(sigma->0) = -66.73043563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.6030721E-01 (-0.6016305E-01)
number of electron 75.9999588 magnetization
augmentation part 12.0876291 magnetization
Broyden mixing:
rms(total) = 0.19813E+01 rms(broyden)= 0.19774E+01
rms(prec ) = 0.23019E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2070.05698959
-Hartree energ DENC = -7562.26136705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.98121738
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -1323.38918221
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.78687731 eV
energy without entropy = -66.79847363 energy(sigma->0) = -66.79074275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.5242786E+01 (-0.1971661E+01)
number of electron 75.9999617 magnetization
augmentation part 11.2320087 magnetization
Broyden mixing:
rms(total) = 0.10615E+01 rms(broyden)= 0.10607E+01
rms(prec ) = 0.11261E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
1.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2070.05698959
-Hartree energ DENC = -7661.50106858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61992155
PAW double counting = 6536.79873182 -6551.62902654
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1222.63373933
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.54409126 eV
energy without entropy = -61.55568770 energy(sigma->0) = -61.54795674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) : 0.2275540E+00 (-0.1730855E+00)
number of electron 75.9999617 magnetization
augmentation part 11.2027380 magnetization
Broyden mixing:
rms(total) = 0.41506E+00 rms(broyden)= 0.41499E+00
rms(prec ) = 0.46431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3102
1.0853 1.5352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2070.05698959
-Hartree energ DENC = -7672.25083870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42204698
PAW double counting = 7924.52381344 -7937.92616142
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1213.88648735
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.31653727 eV
energy without entropy = -61.32813367 energy(sigma->0) = -61.32040274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.7105910E-01 (-0.1877710E-01)
number of electron 75.9999618 magnetization
augmentation part 11.2050881 magnetization
Broyden mixing:
rms(total) = 0.15904E+00 rms(broyden)= 0.15897E+00
rms(prec ) = 0.19252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
2.1385 0.9606 1.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2070.05698959
-Hartree energ DENC = -7677.29096942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.78120689
PAW double counting = 8643.38394288 -8656.00847781
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1209.91227046
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.24547817 eV
energy without entropy = -61.25707455 energy(sigma->0) = -61.24934363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2149723E-01 (-0.4333591E-02)
number of electron 75.9999617 magnetization
augmentation part 11.2033786 magnetization
Broyden mixing:
rms(total) = 0.44459E-01 rms(broyden)= 0.44406E-01
rms(prec ) = 0.75765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3982
2.3748 1.2474 1.1310 0.8396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2070.05698959
-Hartree energ DENC = -7680.83262708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03887072
PAW double counting = 8996.68859919 -9008.94161900
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1206.97829452
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.22398094 eV
energy without entropy = -61.23557732 energy(sigma->0) = -61.22784640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.6812327E-02 (-0.1699181E-02)
number of electron 75.9999617 magnetization
augmentation part 11.1971036 magnetization
Broyden mixing:
rms(total) = 0.24653E-01 rms(broyden)= 0.24633E-01
rms(prec ) = 0.48003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3985
2.4736 1.7332 0.9575 0.9575 0.8706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2070.05698959
-Hartree energ DENC = -7682.69348206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.15063408
PAW double counting = 9054.60009809 -9066.77567806
entropy T*S EENTRO = 0.01160031
eigenvalues EBANDS = -1205.29983433
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.21716861 eV
energy without entropy = -61.22876892 energy(sigma->0) = -61.22103538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1410966E-02 (-0.4010805E-03)
number of electron 75.9999617 magnetization
augmentation part 11.1987809 magnetization
Broyden mixing:
rms(total) = 0.11328E-01 rms(broyden)= 0.11303E-01
rms(prec ) = 0.30353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.5573 2.1283 1.1497 0.8938 1.0396 1.0396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2070.05698959
-Hartree energ DENC = -7683.08658587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.15861055
PAW double counting = 9024.71037734 -9036.85989654
entropy T*S EENTRO = 0.01163099
eigenvalues EBANDS = -1204.93938748
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.21575764 eV
energy without entropy = -61.22738863 energy(sigma->0) = -61.21963464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1934856E-02 (-0.2645522E-03)
number of electron 75.9999618 magnetization
augmentation part 11.1982131 magnetization
Broyden mixing:
rms(total) = 0.86587E-02 rms(broyden)= 0.86522E-02
rms(prec ) = 0.18884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5028
2.9212 2.3693 1.4744 1.0129 0.9010 0.9203 0.9203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2070.05698959
-Hartree energ DENC = -7683.33555202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.15923456
PAW double counting = 9000.19242083 -9012.35055860
entropy T*S EENTRO = 0.01174092
eigenvalues EBANDS = -1204.68447156
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.21769250 eV
energy without entropy = -61.22943342 energy(sigma->0) = -61.22160614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2954279E-02 (-0.1676642E-03)
number of electron 75.9999618 magnetization
augmentation part 11.1984284 magnetization
Broyden mixing:
rms(total) = 0.76335E-02 rms(broyden)= 0.76165E-02
rms(prec ) = 0.12362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5898
3.6659 2.4248 1.8537 1.0252 1.0252 0.9530 0.8853 0.8853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2070.05698959
-Hartree energ DENC = -7683.30472034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14771994
PAW double counting = 8995.92134375 -9008.08298472
entropy T*S EENTRO = 0.01192522
eigenvalues EBANDS = -1204.70342401
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.22064678 eV
energy without entropy = -61.23257200 energy(sigma->0) = -61.22462185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2685418E-02 (-0.7201676E-04)
number of electron 75.9999618 magnetization
augmentation part 11.1976339 magnetization
Broyden mixing:
rms(total) = 0.33686E-02 rms(broyden)= 0.33645E-02
rms(prec ) = 0.67218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6834
4.4607 2.4101 2.2472 1.0886 1.0886 1.0965 0.9134 0.9229 0.9229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2070.05698959
-Hartree energ DENC = -7683.29380418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14408154
PAW double counting = 9007.80245116 -9019.96696464
entropy T*S EENTRO = 0.01206764
eigenvalues EBANDS = -1204.71065709
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.22333220 eV
energy without entropy = -61.23539984 energy(sigma->0) = -61.22735474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1649002E-02 (-0.1772619E-04)
number of electron 75.9999618 magnetization
augmentation part 11.1979573 magnetization
Broyden mixing:
rms(total) = 0.19385E-02 rms(broyden)= 0.19373E-02
rms(prec ) = 0.41473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7294
5.2296 2.5119 2.2388 1.2915 1.2915 1.0321 1.0321 0.8875 0.8896 0.8896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2070.05698959
-Hartree energ DENC = -7683.22716349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13817154
PAW double counting = 9015.30702769 -9027.47038497
entropy T*S EENTRO = 0.01208701
eigenvalues EBANDS = -1204.77421236
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.22498120 eV
energy without entropy = -61.23706821 energy(sigma->0) = -61.22901020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1024300E-02 (-0.6818732E-05)
number of electron 75.9999618 magnetization
augmentation part 11.1979253 magnetization
Broyden mixing:
rms(total) = 0.11676E-02 rms(broyden)= 0.11670E-02
rms(prec ) = 0.23697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8814
6.3429 2.9184 2.4083 2.0865 1.0957 1.0957 0.9051 1.0029 1.0029 0.9186
0.9186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2070.05698959
-Hartree energ DENC = -7683.22644560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13689824
PAW double counting = 9017.32744756 -9029.49262910
entropy T*S EENTRO = 0.01208174
eigenvalues EBANDS = -1204.77285171
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.22600550 eV
energy without entropy = -61.23808724 energy(sigma->0) = -61.23003275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.5921574E-03 (-0.3864826E-05)
number of electron 75.9999618 magnetization
augmentation part 11.1979741 magnetization
Broyden mixing:
rms(total) = 0.77325E-03 rms(broyden)= 0.77290E-03
rms(prec ) = 0.12103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9113
6.7605 3.2474 2.4362 2.2326 1.2649 1.2649 0.9352 0.9352 0.9474 0.9474
0.9820 0.9820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2070.05698959
-Hartree energ DENC = -7683.20983884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13578551
PAW double counting = 9017.81955555 -9029.98500791
entropy T*S EENTRO = 0.01206874
eigenvalues EBANDS = -1204.78865409
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.22659766 eV
energy without entropy = -61.23866640 energy(sigma->0) = -61.23062057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1900231E-03 (-0.9848733E-06)
number of electron 75.9999618 magnetization
augmentation part 11.1979682 magnetization
Broyden mixing:
rms(total) = 0.38739E-03 rms(broyden)= 0.38695E-03
rms(prec ) = 0.61579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0225
7.3990 3.8904 2.4690 2.3909 2.1137 1.1385 1.1385 1.0232 1.0232 0.9415
0.9415 0.9114 0.9114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2070.05698959
-Hartree energ DENC = -7683.20633576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13582888
PAW double counting = 9016.30317981 -9028.46871217
entropy T*S EENTRO = 0.01206473
eigenvalues EBANDS = -1204.79230654
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.22678768 eV
energy without entropy = -61.23885241 energy(sigma->0) = -61.23080926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.8848250E-04 (-0.5045471E-06)
number of electron 75.9999618 magnetization
augmentation part 11.1979663 magnetization
Broyden mixing:
rms(total) = 0.14560E-03 rms(broyden)= 0.14543E-03
rms(prec ) = 0.23197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0420
7.9300 4.1726 2.6275 2.3721 2.1219 1.2898 0.9565 0.9565 0.9926 0.9926
1.1314 1.1314 0.9569 0.9569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2070.05698959
-Hartree energ DENC = -7683.20708744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13609785
PAW double counting = 9015.57142890 -9027.73680197
entropy T*S EENTRO = 0.01205905
eigenvalues EBANDS = -1204.79206591
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.22687616 eV
energy without entropy = -61.23893521 energy(sigma->0) = -61.23089585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1914651E-04 (-0.1225194E-06)
number of electron 75.9999618 magnetization
augmentation part 11.1979641 magnetization
Broyden mixing:
rms(total) = 0.10053E-03 rms(broyden)= 0.10044E-03
rms(prec ) = 0.15125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0774
8.0791 4.6567 2.9683 2.4920 1.9753 1.8358 1.1536 1.1536 0.9422 0.9422
1.0550 1.0550 0.9707 0.9707 0.9112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2070.05698959
-Hartree energ DENC = -7683.20666784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13610261
PAW double counting = 9015.60150359 -9027.76678450
entropy T*S EENTRO = 0.01205836
eigenvalues EBANDS = -1204.79260091
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.22689531 eV
energy without entropy = -61.23895367 energy(sigma->0) = -61.23091476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.1470886E-04 (-0.6582151E-07)
number of electron 75.9999618 magnetization
augmentation part 11.1979671 magnetization
Broyden mixing:
rms(total) = 0.36350E-04 rms(broyden)= 0.36285E-04
rms(prec ) = 0.58826E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0651
8.2619 4.8140 3.0588 2.4350 2.3483 1.8469 1.1748 1.1748 0.9470 0.9470
1.1281 1.0070 1.0070 0.9120 0.9893 0.9893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2070.05698959
-Hartree energ DENC = -7683.20450149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13602130
PAW double counting = 9015.56606219 -9027.73120377
entropy T*S EENTRO = 0.01205998
eigenvalues EBANDS = -1204.79484161
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.22691002 eV
energy without entropy = -61.23897000 energy(sigma->0) = -61.23093001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.4577754E-05 (-0.1959351E-07)
number of electron 75.9999618 magnetization
augmentation part 11.1979671 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2070.05698959
-Hartree energ DENC = -7683.20376446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.13602570
PAW double counting = 9015.65734442 -9027.82247433
entropy T*S EENTRO = 0.01206045
eigenvalues EBANDS = -1204.79559976
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.22691460 eV
energy without entropy = -61.23897505 energy(sigma->0) = -61.23093475
--------------------------------------------------------------------------------------------------------
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 -96.9198 2 -95.2009 3 -77.9151 4 -86.4964 5 -86.6025
6 -86.7682 7 -85.1029 8 -84.1541 9 -87.7966 10 -84.9934
11 -87.4244 12 -84.2165
E-fermi : -7.1059 XC(G=0): -2.1462 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.9365 2.00000
2 -31.3231 2.00000
3 -31.0063 2.00000
4 -30.6704 2.00000
5 -30.4582 2.00000
6 -29.7483 2.00000
7 -29.0123 2.00000
8 -28.6271 2.00000
9 -27.8764 2.00000
10 -20.8704 2.00000
11 -15.3949 2.00000
12 -14.7147 2.00000
13 -14.1661 2.00000
14 -13.7080 2.00000
15 -13.0008 2.00000
16 -12.8700 2.00000
17 -12.6790 2.00000
18 -11.8893 2.00000
19 -11.8038 2.00000
20 -11.5312 2.00000
21 -11.4784 2.00000
22 -11.4205 2.00000
23 -11.3942 2.00000
24 -11.1438 2.00000
25 -11.0834 2.00000
26 -10.7749 2.00000
27 -10.7171 2.00000
28 -10.3847 2.00000
29 -10.2221 2.00000
30 -10.1350 2.00000
31 -9.7399 2.00000
32 -9.5210 2.00000
33 -9.2709 2.00000
34 -8.8158 2.00000
35 -8.7138 2.00000
36 -8.3530 2.00000
37 -7.6346 2.00119
38 -7.2726 1.99630
39 -4.8941 -0.00000
40 -1.6530 0.00000
41 -1.3943 0.00000
42 0.2126 0.00000
43 0.6935 0.00000
44 1.0548 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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27.886 38.925 -0.008 0.002 0.003 -0.016 0.003 0.005
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0.004 0.005 0.003 0.001 8.208 0.005 0.002 15.327
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 -73.64950 3320.45568 -1176.75407 162.31179 -91.31609 -281.21438
Hartree 1775.13822 5026.17522 881.88600 81.10457 -59.88058 -204.67853
E(xc) -408.51335 -408.46758 -409.09090 0.30326 -0.12898 -0.28913
Local -2776.23869 -9440.85322 -801.63093 -223.97518 163.84954 474.97440
n-local -303.85378 -309.26537 -305.51836 1.05093 4.29747 -0.97066
augment 149.66675 152.35087 151.81756 -2.03795 -1.77909 1.42180
Kinetic 1607.30903 1631.37071 1630.71346 -15.44877 -17.09169 11.54208
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.0626946 -8.1550483 -8.4986104 3.3086488 -2.0494202 0.7855879
in kB -16.1222211 -13.0658335 -13.6162810 5.3010421 -3.2835346 1.2586512
external PRESSURE = -14.2681118 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
-----------------------------------------------------------------------------------------------
0.340E+02 -.171E+02 0.173E+02 -.361E+02 0.207E+02 -.162E+02 0.268E+01 -.361E+01 -.224E+01 0.550E-04 0.468E-04 0.790E-04
-.108E+02 0.524E+02 -.199E+02 0.565E+01 -.606E+02 0.226E+02 0.691E+01 0.674E+01 -.203E+01 0.635E-04 0.418E-04 -.495E-05
0.406E+02 -.351E+02 -.123E+03 -.532E+02 0.213E+02 0.154E+03 0.129E+02 0.142E+02 -.303E+02 -.104E-03 -.630E-06 -.447E-05
0.475E+02 -.203E+03 0.330E+03 -.452E+02 0.231E+03 -.371E+03 -.244E+01 -.293E+02 0.414E+02 0.115E-03 -.115E-03 0.141E-03
-.131E+03 -.199E+03 -.321E+03 0.155E+03 0.225E+03 0.359E+03 -.242E+02 -.267E+02 -.381E+02 -.348E-04 0.579E-05 0.262E-04
0.395E+03 -.409E+02 -.112E+03 -.445E+03 0.305E+02 0.129E+03 0.499E+02 0.101E+02 -.168E+02 0.387E-03 -.386E-04 -.128E-04
0.351E+03 -.625E+02 -.254E+03 -.386E+03 0.861E+02 0.276E+03 0.353E+02 -.221E+02 -.212E+02 0.767E-04 0.172E-03 -.210E-05
0.568E+02 0.287E+03 -.315E+03 -.593E+02 -.322E+03 0.348E+03 0.175E+01 0.336E+02 -.321E+02 0.777E-04 -.130E-05 0.133E-03
-.494E+03 -.185E+03 0.814E+02 0.541E+03 0.204E+03 -.932E+02 -.458E+02 -.183E+02 0.117E+02 -.467E-03 -.359E-04 0.256E-04
0.252E+03 0.203E+03 0.371E+03 -.278E+03 -.216E+03 -.413E+03 0.261E+02 0.113E+02 0.402E+02 0.288E-04 0.158E-03 0.128E-05
-.109E+03 0.243E+02 0.418E+03 0.119E+03 -.332E+02 -.445E+03 -.113E+02 0.117E+02 0.271E+02 -.422E-04 0.320E-03 0.184E-03
-.441E+03 0.180E+03 -.478E+02 0.482E+03 -.187E+03 0.493E+02 -.419E+02 0.769E+01 -.147E+01 -.604E-04 0.108E-03 0.590E-04
-----------------------------------------------------------------------------------------------
-.985E+01 0.461E+01 0.238E+02 0.000E+00 0.000E+00 -.163E-12 0.989E+01 -.461E+01 -.238E+02 0.955E-04 0.661E-03 0.624E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.09390 7.63853 5.28511 0.592281 -0.002441 -1.150015
3.43358 3.43874 5.28486 1.775273 -1.514241 0.683787
4.15265 6.01056 5.18951 0.362658 0.355849 0.412880
3.16692 8.53025 3.96345 -0.086190 -0.633828 0.433823
3.84747 8.39914 6.43977 0.193803 -0.297067 0.059351
1.64033 7.33571 5.75156 -0.535870 -0.338497 -0.045009
2.33695 4.36442 5.96491 0.082109 1.536586 0.354052
3.31754 2.27677 6.34843 -0.746853 -1.370601 0.782316
5.34237 6.61351 4.84492 0.620747 0.238851 -0.079169
2.65809 3.05574 3.98018 -0.238678 -0.998101 -1.262500
4.17157 4.83220 4.12233 -1.376488 2.800625 -0.223250
5.08266 3.23194 5.29769 -0.642790 0.222865 0.033732
-----------------------------------------------------------------------------------
total drift: 0.035907 -0.000632 0.010608
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -61.2269145960 eV
energy without entropy= -61.2389750490 energy(sigma->0) = -61.23093475
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.628 0.913 0.474 2.015
2 0.603 0.935 0.551 2.088
3 1.077 1.779 0.033 2.889
4 1.478 3.733 0.006 5.217
5 1.478 3.741 0.007 5.225
6 1.478 3.748 0.007 5.232
7 1.474 3.762 0.006 5.242
8 1.472 3.773 0.006 5.251
9 1.495 3.648 0.014 5.157
10 1.473 3.770 0.006 5.250
11 1.501 3.630 0.007 5.138
12 1.475 3.738 0.005 5.219
--------------------------------------------------
tot 15.63 37.17 1.12 53.92
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 187.766
User time (sec): 186.862
System time (sec): 0.904
Elapsed time (sec): 187.915
Maximum memory used (kb): 915880.
Average memory used (kb): N/A
Minor page faults: 159797
Major page faults: 0
Voluntary context switches: 2750