./iterations/neb0_image02_iter54_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 01:59:52
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 0.303 0.744 0.543- 6 1.59 5 1.59 4 1.59 3 1.73
2 0.295 0.424 0.534- 8 1.58 7 1.59 10 1.59 3 1.73
3 0.363 0.583 0.528- 9 1.45 1 1.73 2 1.73
4 0.319 0.820 0.404- 1 1.59
5 0.386 0.823 0.652- 1 1.59
6 0.150 0.740 0.584- 1 1.59
7 0.160 0.456 0.610- 2 1.59
8 0.377 0.320 0.620- 2 1.58
9 0.500 0.606 0.489- 3 1.45
10 0.254 0.356 0.396- 2 1.59
11 0.507 0.370 0.398- 12 1.43
12 0.611 0.331 0.488- 11 1.43
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.302582810 0.744298410 0.542739230
0.295457650 0.423979850 0.533924570
0.362746750 0.583081560 0.528381150
0.318686740 0.819704160 0.403901650
0.385787880 0.823087230 0.652430110
0.149549770 0.739548160 0.583997450
0.159723930 0.455824570 0.609638550
0.377378400 0.319560090 0.620428460
0.500154100 0.606351910 0.489461800
0.253851010 0.356367870 0.396237870
0.507065660 0.370130510 0.398136230
0.611419040 0.330817480 0.487993670
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)
0.30258281 0.74429841 0.54273923
0.29545765 0.42397985 0.53392457
0.36274675 0.58308156 0.52838115
0.31868674 0.81970416 0.40390165
0.38578788 0.82308723 0.65243011
0.14954977 0.73954816 0.58399745
0.15972393 0.45582457 0.60963855
0.37737840 0.31956009 0.62042846
0.50015410 0.60635191 0.48946180
0.25385101 0.35636787 0.39623787
0.50706566 0.37013051 0.39813623
0.61141904 0.33081748 0.48799367
position of ions in cartesian coordinates (Angst):
3.02582810 7.44298410 5.42739230
2.95457650 4.23979850 5.33924570
3.62746750 5.83081560 5.28381150
3.18686740 8.19704160 4.03901650
3.85787880 8.23087230 6.52430110
1.49549770 7.39548160 5.83997450
1.59723930 4.55824570 6.09638550
3.77378400 3.19560090 6.20428460
5.00154100 6.06351910 4.89461800
2.53851010 3.56367870 3.96237870
5.07065660 3.70130510 3.98136230
6.11419040 3.30817480 4.87993670
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1615. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2263
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 : 904
total energy-change (2. order) : 0.8045637E+03 (-0.2580007E+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 = 1814.25379610
-Hartree energ DENC = -7315.98314166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57804737
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00228995
eigenvalues EBANDS = -442.09658707
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 804.56369344 eV
energy without entropy = 804.56598339 energy(sigma->0) = 804.56445675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6964744E+03 (-0.6799087E+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 = 1814.25379610
-Hartree energ DENC = -7315.98314166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57804737
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00582088
eigenvalues EBANDS = -1138.56749024
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.08925933 eV
energy without entropy = 108.09508022 energy(sigma->0) = 108.09119963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1678453E+03 (-0.1669979E+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 = 1814.25379610
-Hartree energ DENC = -7315.98314166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57804737
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -1306.42001130
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.75599137 eV
energy without entropy = -59.75744084 energy(sigma->0) = -59.75647453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.5089796E+01 (-0.5074394E+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 = 1814.25379610
-Hartree energ DENC = -7315.98314166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57804737
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01446672
eigenvalues EBANDS = -1311.52282477
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.84578759 eV
energy without entropy = -64.86025431 energy(sigma->0) = -64.85060983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.6013814E-01 (-0.6001991E-01)
number of electron 76.0000281 magnetization
augmentation part 11.8776895 magnetization
Broyden mixing:
rms(total) = 0.20583E+01 rms(broyden)= 0.20496E+01
rms(prec ) = 0.23476E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1814.25379610
-Hartree energ DENC = -7315.98314166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.57804737
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01447228
eigenvalues EBANDS = -1311.58296846
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.90592573 eV
energy without entropy = -64.92039800 energy(sigma->0) = -64.91074982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.5162662E+01 (-0.1781428E+01)
number of electron 76.0000277 magnetization
augmentation part 11.1991484 magnetization
Broyden mixing:
rms(total) = 0.10845E+01 rms(broyden)= 0.10837E+01
rms(prec ) = 0.11463E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3548
1.3548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1814.25379610
-Hartree energ DENC = -7402.04995129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.40902151
PAW double counting = 6513.35927454 -6527.45226774
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1224.00723689
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.74326339 eV
energy without entropy = -59.75485999 energy(sigma->0) = -59.74712892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 878
total energy-change (2. order) : 0.2721914E+00 (-0.1242147E+00)
number of electron 76.0000278 magnetization
augmentation part 11.1505671 magnetization
Broyden mixing:
rms(total) = 0.42072E+00 rms(broyden)= 0.42065E+00
rms(prec ) = 0.45521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4180
1.0977 1.7382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1814.25379610
-Hartree energ DENC = -7416.81565170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48249375
PAW double counting = 8003.01782213 -8016.08313382
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1211.07049855
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47107195 eV
energy without entropy = -59.48266830 energy(sigma->0) = -59.47493740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2195165E-01 (-0.1697140E-01)
number of electron 76.0000277 magnetization
augmentation part 11.1563076 magnetization
Broyden mixing:
rms(total) = 0.12982E+00 rms(broyden)= 0.12980E+00
rms(prec ) = 0.14672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
2.3183 1.1166 1.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1814.25379610
-Hartree energ DENC = -7423.19193777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92588551
PAW double counting = 8797.49641970 -8809.93274561
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1205.74463838
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44912030 eV
energy without entropy = -59.46071668 energy(sigma->0) = -59.45298576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.5303722E-02 (-0.2352562E-02)
number of electron 76.0000278 magnetization
augmentation part 11.1542195 magnetization
Broyden mixing:
rms(total) = 0.35174E-01 rms(broyden)= 0.35099E-01
rms(prec ) = 0.42830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
2.3915 1.4221 1.0199 0.8924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1814.25379610
-Hartree energ DENC = -7427.68744810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20728589
PAW double counting = 9092.25065244 -9104.44804309
entropy T*S EENTRO = 0.01159942
eigenvalues EBANDS = -1201.77477048
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45442402 eV
energy without entropy = -59.46602345 energy(sigma->0) = -59.45829050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1734651E-02 (-0.5775739E-03)
number of electron 76.0000277 magnetization
augmentation part 11.1524511 magnetization
Broyden mixing:
rms(total) = 0.18059E-01 rms(broyden)= 0.18053E-01
rms(prec ) = 0.24039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4213
2.4020 1.7346 1.0035 1.0035 0.9628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1814.25379610
-Hartree energ DENC = -7428.84021330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25608807
PAW double counting = 9086.86669724 -9099.03784599
entropy T*S EENTRO = 0.01160386
eigenvalues EBANDS = -1200.69878845
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45615868 eV
energy without entropy = -59.46776253 energy(sigma->0) = -59.46002663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.1513517E-02 (-0.1344249E-03)
number of electron 76.0000277 magnetization
augmentation part 11.1533401 magnetization
Broyden mixing:
rms(total) = 0.69945E-02 rms(broyden)= 0.69848E-02
rms(prec ) = 0.12647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4301
2.3899 2.1079 1.1074 0.9974 0.9890 0.9890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1814.25379610
-Hartree energ DENC = -7429.44620265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26690135
PAW double counting = 9066.57996232 -9078.74018154
entropy T*S EENTRO = 0.01161011
eigenvalues EBANDS = -1200.11606166
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45767219 eV
energy without entropy = -59.46928230 energy(sigma->0) = -59.46154223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.1330538E-02 (-0.2572420E-04)
number of electron 76.0000277 magnetization
augmentation part 11.1530834 magnetization
Broyden mixing:
rms(total) = 0.30625E-02 rms(broyden)= 0.30603E-02
rms(prec ) = 0.77867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
2.6688 2.4930 1.4323 1.0770 0.9338 0.9640 0.9640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1814.25379610
-Hartree energ DENC = -7430.02819864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28178664
PAW double counting = 9057.00511839 -9069.16470953
entropy T*S EENTRO = 0.01161956
eigenvalues EBANDS = -1199.55091904
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45900273 eV
energy without entropy = -59.47062229 energy(sigma->0) = -59.46287592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1404744E-02 (-0.1990888E-04)
number of electron 76.0000277 magnetization
augmentation part 11.1528278 magnetization
Broyden mixing:
rms(total) = 0.23699E-02 rms(broyden)= 0.23689E-02
rms(prec ) = 0.48794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4954
2.8228 2.3937 1.7950 0.9813 0.9813 1.1621 0.9617 0.8654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1814.25379610
-Hartree energ DENC = -7430.60324318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29268574
PAW double counting = 9050.04146992 -9062.20145559
entropy T*S EENTRO = 0.01163070
eigenvalues EBANDS = -1198.98779496
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46040747 eV
energy without entropy = -59.47203818 energy(sigma->0) = -59.46428437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.8510145E-03 (-0.1077958E-04)
number of electron 76.0000277 magnetization
augmentation part 11.1528162 magnetization
Broyden mixing:
rms(total) = 0.14692E-02 rms(broyden)= 0.14683E-02
rms(prec ) = 0.31464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5441
3.0402 2.3343 2.3343 1.2562 0.9651 0.9651 1.0747 1.0747 0.8526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1814.25379610
-Hartree energ DENC = -7430.87929241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29513547
PAW double counting = 9053.47694956 -9065.63608047
entropy T*S EENTRO = 0.01163753
eigenvalues EBANDS = -1198.71590806
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46125849 eV
energy without entropy = -59.47289602 energy(sigma->0) = -59.46513766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.6269797E-03 (-0.6457401E-05)
number of electron 76.0000277 magnetization
augmentation part 11.1528200 magnetization
Broyden mixing:
rms(total) = 0.75583E-03 rms(broyden)= 0.75383E-03
rms(prec ) = 0.15541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6854
4.3663 2.6472 2.3353 1.6419 0.9563 0.9563 1.0523 1.0334 1.0334 0.8312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1814.25379610
-Hartree energ DENC = -7431.15014071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29666496
PAW double counting = 9056.35563897 -9068.51425226
entropy T*S EENTRO = 0.01164493
eigenvalues EBANDS = -1198.44774124
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46188547 eV
energy without entropy = -59.47353040 energy(sigma->0) = -59.46576711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.1798811E-03 (-0.1656228E-05)
number of electron 76.0000277 magnetization
augmentation part 11.1528457 magnetization
Broyden mixing:
rms(total) = 0.49362E-03 rms(broyden)= 0.49341E-03
rms(prec ) = 0.98797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7259
4.9717 2.7345 2.3840 1.8429 0.9554 0.9554 1.1602 1.1602 1.0562 0.9250
0.8393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1814.25379610
-Hartree energ DENC = -7431.24607943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29660607
PAW double counting = 9056.20386312 -9068.36253570
entropy T*S EENTRO = 0.01164746
eigenvalues EBANDS = -1198.35186676
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46206535 eV
energy without entropy = -59.47371281 energy(sigma->0) = -59.46594784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1645287E-03 (-0.1152993E-05)
number of electron 76.0000277 magnetization
augmentation part 11.1528267 magnetization
Broyden mixing:
rms(total) = 0.28854E-03 rms(broyden)= 0.28818E-03
rms(prec ) = 0.55715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8228
5.8913 2.8099 2.3456 2.3456 1.5274 0.9479 0.9479 1.1853 1.0240 1.0240
0.8522 0.9725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1814.25379610
-Hartree energ DENC = -7431.28542623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29654941
PAW double counting = 9056.21928519 -9068.37823880
entropy T*S EENTRO = 0.01164758
eigenvalues EBANDS = -1198.31234691
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46222988 eV
energy without entropy = -59.47387746 energy(sigma->0) = -59.46611241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.8522971E-04 (-0.5410941E-06)
number of electron 76.0000277 magnetization
augmentation part 11.1528261 magnetization
Broyden mixing:
rms(total) = 0.17054E-03 rms(broyden)= 0.17046E-03
rms(prec ) = 0.30364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9358
6.8025 3.0838 2.8144 2.5003 1.7429 1.2271 1.2271 0.9540 0.9540 1.1141
1.0146 0.8655 0.8655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1814.25379610
-Hartree energ DENC = -7431.30077939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29649944
PAW double counting = 9055.78002609 -9067.93914410
entropy T*S EENTRO = 0.01164751
eigenvalues EBANDS = -1198.29686455
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46231511 eV
energy without entropy = -59.47396262 energy(sigma->0) = -59.46619761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.4361463E-04 (-0.3109101E-06)
number of electron 76.0000277 magnetization
augmentation part 11.1528310 magnetization
Broyden mixing:
rms(total) = 0.11435E-03 rms(broyden)= 0.11427E-03
rms(prec ) = 0.15792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9325
7.1311 3.6303 2.6008 2.2988 1.9674 1.2892 1.2892 0.9556 0.9556 1.0945
1.0945 1.0247 0.8614 0.8614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1814.25379610
-Hartree energ DENC = -7431.30559133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29640434
PAW double counting = 9055.64547553 -9067.80453575
entropy T*S EENTRO = 0.01164739
eigenvalues EBANDS = -1198.29205878
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46235872 eV
energy without entropy = -59.47400611 energy(sigma->0) = -59.46624118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1035990E-04 (-0.7977829E-07)
number of electron 76.0000277 magnetization
augmentation part 11.1528255 magnetization
Broyden mixing:
rms(total) = 0.51198E-04 rms(broyden)= 0.51156E-04
rms(prec ) = 0.89403E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0308
7.6444 4.2314 2.7944 2.4334 2.0348 1.7604 1.5503 0.9540 0.9540 1.2271
1.1024 1.1024 0.9474 0.8630 0.8630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1814.25379610
-Hartree energ DENC = -7431.30710890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29641722
PAW double counting = 9055.92420243 -9068.08321574
entropy T*S EENTRO = 0.01164735
eigenvalues EBANDS = -1198.29061132
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46236908 eV
energy without entropy = -59.47401643 energy(sigma->0) = -59.46625153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 483
total energy-change (2. order) :-0.1084852E-04 (-0.8232484E-07)
number of electron 76.0000277 magnetization
augmentation part 11.1528212 magnetization
Broyden mixing:
rms(total) = 0.37844E-04 rms(broyden)= 0.37809E-04
rms(prec ) = 0.50652E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0200
7.9981 4.6564 2.8652 2.4969 2.3123 1.7044 1.2680 1.2680 0.9550 0.9550
1.1093 1.0433 0.9828 0.9828 0.8610 0.8610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1814.25379610
-Hartree energ DENC = -7431.30811248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29640001
PAW double counting = 9055.89992151 -9068.05891819
entropy T*S EENTRO = 0.01164734
eigenvalues EBANDS = -1198.28961800
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46237993 eV
energy without entropy = -59.47402727 energy(sigma->0) = -59.46626238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.5950651E-06 (-0.1460201E-07)
number of electron 76.0000277 magnetization
augmentation part 11.1528212 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1814.25379610
-Hartree energ DENC = -7431.30794893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29637635
PAW double counting = 9055.90214167 -9068.06111005
entropy T*S EENTRO = 0.01164736
eigenvalues EBANDS = -1198.28978681
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.46238053 eV
energy without entropy = -59.47402789 energy(sigma->0) = -59.46626298
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -95.6393 2 -95.7128 3 -75.1432 4 -85.5863 5 -85.5972
6 -85.7301 7 -85.5952 8 -85.6759 9 -86.1939 10 -85.7215
11 -87.8513 12 -87.5490
E-fermi : -6.4488 XC(G=0): -2.1821 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.4126 2.00000
2 -30.6054 2.00000
3 -30.3324 2.00000
4 -30.2396 2.00000
5 -29.6692 2.00000
6 -29.6539 2.00000
7 -29.5778 2.00000
8 -29.5455 2.00000
9 -27.4377 2.00000
10 -20.6874 2.00000
11 -15.0545 2.00000
12 -14.6759 2.00000
13 -13.9069 2.00000
14 -13.0063 2.00000
15 -12.7733 2.00000
16 -12.4801 2.00000
17 -12.1801 2.00000
18 -12.0740 2.00000
19 -11.9277 2.00000
20 -11.9151 2.00000
21 -11.7593 2.00000
22 -10.9309 2.00000
23 -10.7199 2.00000
24 -10.6191 2.00000
25 -10.5566 2.00000
26 -10.5160 2.00000
27 -10.4884 2.00000
28 -10.3892 2.00000
29 -10.0611 2.00000
30 -9.9697 2.00000
31 -9.7978 2.00000
32 -9.7180 2.00000
33 -9.5216 2.00000
34 -9.4888 2.00000
35 -9.0941 2.00000
36 -9.0123 2.00000
37 -8.6927 2.00000
38 -6.6166 1.99872
39 -5.8068 -0.00006
40 -2.3793 -0.00000
41 -0.5944 0.00000
42 0.8767 0.00000
43 0.9973 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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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 1005.41933 2052.04188 -1243.21237 -364.49318 123.30741 -318.33680
Hartree 2696.48210 3925.12166 809.70434 -286.26095 123.94120 -301.41830
E(xc) -407.53035 -408.42961 -408.34904 -0.04854 -0.03627 -0.10629
Local -4749.01719 -7102.82122 -665.62544 641.12446 -258.83981 637.18909
n-local -301.16636 -307.89586 -309.70374 -1.30684 -1.73259 3.64370
augment 144.53372 156.77615 150.74297 1.86977 2.33400 -4.51226
Kinetic 1581.47287 1653.95903 1635.34595 8.20163 11.26746 -16.95154
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.7272432 -11.1693384 -11.0186944 -0.9136432 0.2414076 -0.4923983
in kB -15.5847685 -17.8952608 -17.6539024 -1.4638184 0.3867778 -0.7889094
external PRESSURE = -17.0446439 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
-----------------------------------------------------------------------------------------------
0.292E+02 -.585E+02 -.133E+02 -.291E+02 0.570E+02 0.132E+02 -.106E+00 0.162E+01 0.116E+00 -.505E-04 -.166E-04 0.342E-04
0.444E+02 0.244E+02 -.145E+02 -.463E+02 -.230E+02 0.162E+02 0.176E+01 -.136E+01 -.145E+01 0.348E-04 0.234E-04 0.440E-04
0.618E+02 -.161E+02 -.454E+02 -.739E+02 0.139E+02 0.522E+02 0.121E+02 0.233E+01 -.684E+01 0.973E-04 0.134E-04 0.164E-05
0.158E+02 -.237E+03 0.341E+03 -.107E+02 0.260E+03 -.384E+03 -.517E+01 -.233E+02 0.434E+02 -.201E-04 0.282E-05 0.540E-04
-.159E+03 -.236E+03 -.304E+03 0.185E+03 0.261E+03 0.339E+03 -.263E+02 -.245E+02 -.345E+02 0.310E-05 -.752E-04 0.671E-05
0.381E+03 -.128E+03 -.111E+03 -.429E+03 0.127E+03 0.124E+03 0.483E+02 0.139E+01 -.132E+02 -.842E-04 -.514E-04 0.187E-04
0.372E+03 0.610E+02 -.219E+03 -.414E+03 -.518E+02 0.243E+03 0.423E+02 -.925E+01 -.237E+02 -.157E-03 0.722E-04 0.109E-03
-.645E+02 0.279E+03 -.327E+03 0.898E+02 -.312E+03 0.355E+03 -.254E+02 0.330E+02 -.276E+02 0.123E-03 -.150E-04 -.361E-04
-.422E+03 -.155E+03 0.872E+02 0.464E+03 0.161E+03 -.987E+02 -.422E+02 -.575E+01 0.115E+02 0.115E-03 -.919E-04 0.801E-04
0.230E+03 0.193E+03 0.347E+03 -.244E+03 -.214E+03 -.389E+03 0.137E+02 0.212E+02 0.422E+02 0.142E-04 -.334E-04 -.101E-03
-.556E+02 0.765E+02 0.400E+03 0.335E+02 -.685E+02 -.426E+03 0.225E+02 -.831E+01 0.256E+02 0.129E-03 -.290E-04 0.586E-05
-.449E+03 0.200E+03 -.132E+03 0.475E+03 -.210E+03 0.155E+03 -.266E+02 0.103E+02 -.230E+02 -.497E-04 0.161E-03 -.565E-04
-----------------------------------------------------------------------------------------------
-.149E+02 0.267E+01 0.732E+01 0.171E-12 0.853E-13 0.114E-12 0.149E+02 -.265E+01 -.733E+01 0.153E-03 -.399E-04 0.160E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.02583 7.44298 5.42739 -0.060181 0.055915 0.002634
2.95458 4.23980 5.33925 -0.151273 0.015480 0.262283
3.62747 5.83082 5.28381 0.002190 0.149804 -0.002950
3.18687 8.19704 4.03902 -0.027617 0.051063 0.109356
3.85788 8.23087 6.52430 -0.065936 0.030324 -0.066364
1.49550 7.39548 5.83997 0.100968 0.019645 -0.049065
1.59724 4.55825 6.09639 -0.214977 0.006087 0.073475
3.77378 3.19560 6.20428 -0.036369 0.058163 0.055681
5.00154 6.06352 4.89462 -0.073551 -0.181550 0.047116
2.53851 3.56368 3.96238 0.081549 0.073143 -0.095283
5.07066 3.70131 3.98136 0.421498 -0.352664 -0.112782
6.11419 3.30817 4.87994 0.023699 0.074591 -0.224102
-----------------------------------------------------------------------------------
total drift: 0.018164 0.022252 -0.013063
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4623805256 eV
energy without entropy= -59.4740278860 energy(sigma->0) = -59.46626298
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.625 0.953 0.507 2.086
2 0.623 0.951 0.507 2.080
3 0.977 2.095 0.020 3.092
4 1.475 3.748 0.006 5.229
5 1.475 3.748 0.006 5.229
6 1.475 3.748 0.006 5.229
7 1.475 3.752 0.006 5.233
8 1.475 3.751 0.006 5.232
9 1.492 3.639 0.010 5.141
10 1.475 3.748 0.006 5.229
11 1.510 3.543 0.010 5.063
12 1.512 3.529 0.010 5.051
--------------------------------------------------
tot 15.59 37.21 1.10 53.89
total amount of memory used by VASP MPI-rank0 241663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1615. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 180.934
User time (sec): 179.946
System time (sec): 0.988
Elapsed time (sec): 181.091
Maximum memory used (kb): 910008.
Average memory used (kb): N/A
Minor page faults: 167905
Major page faults: 0
Voluntary context switches: 2455