./iterations/neb0_image08_iter67_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 02:45:17
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 0.316 0.761 0.530- 4 1.58 5 1.58 6 1.58 3 1.83
2 0.339 0.318 0.537- 8 1.58 10 1.58 12 1.59 7 1.59
3 0.425 0.614 0.524- 9 1.42 11 1.46 1 1.83
4 0.317 0.841 0.394- 1 1.58
5 0.377 0.846 0.648- 1 1.58
6 0.167 0.723 0.567- 1 1.58
7 0.258 0.440 0.598- 2 1.59
8 0.321 0.205 0.645- 2 1.58
9 0.549 0.670 0.488- 3 1.42
10 0.274 0.277 0.399- 2 1.58
11 0.386 0.544 0.402- 3 1.46
12 0.495 0.333 0.516- 2 1.59
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)
0.316078620 0.761297000 0.529910290
0.338799510 0.317937240 0.536817250
0.424643010 0.613839830 0.523870800
0.317310440 0.840915610 0.393839070
0.377374780 0.846111290 0.647995170
0.167323680 0.723394680 0.567085310
0.257659760 0.440227890 0.597940180
0.320648320 0.204958680 0.645442150
0.549428740 0.670320600 0.488098320
0.273701340 0.277208920 0.398573430
0.386079950 0.543575910 0.401598370
0.495355590 0.332964150 0.516100430
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)
0.31607862 0.76129700 0.52991029
0.33879951 0.31793724 0.53681725
0.42464301 0.61383983 0.52387080
0.31731044 0.84091561 0.39383907
0.37737478 0.84611129 0.64799517
0.16732368 0.72339468 0.56708531
0.25765976 0.44022789 0.59794018
0.32064832 0.20495868 0.64544215
0.54942874 0.67032060 0.48809832
0.27370134 0.27720892 0.39857343
0.38607995 0.54357591 0.40159837
0.49535559 0.33296415 0.51610043
position of ions in cartesian coordinates (Angst):
3.16078620 7.61297000 5.29910290
3.38799510 3.17937240 5.36817250
4.24643010 6.13839830 5.23870800
3.17310440 8.40915610 3.93839070
3.77374780 8.46111290 6.47995170
1.67323680 7.23394680 5.67085310
2.57659760 4.40227890 5.97940180
3.20648320 2.04958680 6.45442150
5.49428740 6.70320600 4.88098320
2.73701340 2.77208920 3.98573430
3.86079950 5.43575910 4.01598370
4.95355590 3.32964150 5.16100430
--------------------------------------------------------------------------------------------------------
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 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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 2268
Maximum index for augmentation-charges 4056 (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 : 920
total energy-change (2. order) : 0.7936513E+03 (-0.2603278E+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 = 1994.53081162
-Hartree energ DENC = -7486.67148402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.78330323
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00960155
eigenvalues EBANDS = -462.81476191
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.65133913 eV
energy without entropy = 793.64173758 energy(sigma->0) = 793.64813861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6925830E+03 (-0.6742422E+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 = 1994.53081162
-Hartree energ DENC = -7486.67148402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.78330323
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00395538
eigenvalues EBANDS = -1155.39209935
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.06835552 eV
energy without entropy = 101.06440014 energy(sigma->0) = 101.06703706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 809
total energy-change (2. order) :-0.1641324E+03 (-0.1637644E+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 = 1994.53081162
-Hartree energ DENC = -7486.67148402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.78330323
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01150969
eigenvalues EBANDS = -1319.53207660
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.06406743 eV
energy without entropy = -63.07557712 energy(sigma->0) = -63.06790399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.4868759E+01 (-0.4851031E+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 = 1994.53081162
-Hartree energ DENC = -7486.67148402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.78330323
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159874
eigenvalues EBANDS = -1324.40092494
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.93282671 eV
energy without entropy = -67.94442545 energy(sigma->0) = -67.93669296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) :-0.5623884E-01 (-0.5606417E-01)
number of electron 75.9999894 magnetization
augmentation part 12.0642688 magnetization
Broyden mixing:
rms(total) = 0.19842E+01 rms(broyden)= 0.19798E+01
rms(prec ) = 0.22717E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.53081162
-Hartree energ DENC = -7486.67148402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.78330323
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1324.45716142
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.98906556 eV
energy without entropy = -68.00066194 energy(sigma->0) = -67.99293102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) : 0.4627621E+01 (-0.1883046E+01)
number of electron 75.9999902 magnetization
augmentation part 11.2351112 magnetization
Broyden mixing:
rms(total) = 0.10905E+01 rms(broyden)= 0.10897E+01
rms(prec ) = 0.11408E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
1.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.53081162
-Hartree energ DENC = -7585.62109991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38270729
PAW double counting = 6577.90900200 -6592.65893860
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1224.64802664
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.36144409 eV
energy without entropy = -63.37304046 energy(sigma->0) = -63.36530955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) : 0.1478130E+00 (-0.9760808E-01)
number of electron 75.9999905 magnetization
augmentation part 11.2047373 magnetization
Broyden mixing:
rms(total) = 0.39847E+00 rms(broyden)= 0.39844E+00
rms(prec ) = 0.43155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3355
1.0633 1.6078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.53081162
-Hartree energ DENC = -7597.59986686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.25187642
PAW double counting = 8082.40301968 -8095.79809538
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1214.74547672
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.21363105 eV
energy without entropy = -63.22522745 energy(sigma->0) = -63.21749652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.3518524E-02 (-0.8946399E-02)
number of electron 75.9999904 magnetization
augmentation part 11.2070052 magnetization
Broyden mixing:
rms(total) = 0.13866E+00 rms(broyden)= 0.13865E+00
rms(prec ) = 0.15467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
2.3772 1.0860 1.0860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.53081162
-Hartree energ DENC = -7603.90681623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68723144
PAW double counting = 8870.65767810 -8883.27412222
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1209.64899540
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.21011253 eV
energy without entropy = -63.22170891 energy(sigma->0) = -63.21397799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.9719564E-02 (-0.1910884E-02)
number of electron 75.9999904 magnetization
augmentation part 11.2028161 magnetization
Broyden mixing:
rms(total) = 0.32431E-01 rms(broyden)= 0.32418E-01
rms(prec ) = 0.39148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5219
2.4164 1.6452 1.0129 1.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.53081162
-Hartree energ DENC = -7609.13333341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.02676568
PAW double counting = 9290.17156613 -9302.39274355
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1205.16699874
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.21983210 eV
energy without entropy = -63.23142848 energy(sigma->0) = -63.22369756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1712498E-02 (-0.5416038E-03)
number of electron 75.9999905 magnetization
augmentation part 11.2005479 magnetization
Broyden mixing:
rms(total) = 0.15988E-01 rms(broyden)= 0.15974E-01
rms(prec ) = 0.20677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4374
2.4754 1.8269 0.9657 0.9657 0.9536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.53081162
-Hartree energ DENC = -7610.45969948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07648093
PAW double counting = 9255.03071886 -9267.23070411
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1203.91325258
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.22154459 eV
energy without entropy = -63.23314098 energy(sigma->0) = -63.22541006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.8289684E-03 (-0.7353886E-04)
number of electron 75.9999905 magnetization
augmentation part 11.2015463 magnetization
Broyden mixing:
rms(total) = 0.75291E-02 rms(broyden)= 0.75254E-02
rms(prec ) = 0.12018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4412
2.5221 2.0350 1.1167 1.1167 0.8650 0.9917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.53081162
-Hartree energ DENC = -7610.73665199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08021852
PAW double counting = 9239.64068647 -9251.83072060
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1203.65081775
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.22237356 eV
energy without entropy = -63.23396995 energy(sigma->0) = -63.22623902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 857
total energy-change (2. order) :-0.1139858E-02 (-0.3404791E-04)
number of electron 75.9999905 magnetization
augmentation part 11.2019993 magnetization
Broyden mixing:
rms(total) = 0.29752E-02 rms(broyden)= 0.29720E-02
rms(prec ) = 0.70381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4801
2.7175 2.3843 1.4436 1.0088 1.0088 0.8990 0.8990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.53081162
-Hartree energ DENC = -7611.12859167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08549865
PAW double counting = 9220.38958398 -9232.57998007
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1203.26493609
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.22351342 eV
energy without entropy = -63.23510980 energy(sigma->0) = -63.22737888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.9435032E-03 (-0.1348924E-04)
number of electron 75.9999905 magnetization
augmentation part 11.2017737 magnetization
Broyden mixing:
rms(total) = 0.33309E-02 rms(broyden)= 0.33303E-02
rms(prec ) = 0.51739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5370
2.9054 2.4228 1.8805 1.1222 1.1222 1.0062 0.9184 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.53081162
-Hartree energ DENC = -7611.50593937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09172619
PAW double counting = 9211.08133509 -9223.27441245
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1202.89207817
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.22445692 eV
energy without entropy = -63.23605331 energy(sigma->0) = -63.22832238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.7939463E-03 (-0.1965572E-04)
number of electron 75.9999905 magnetization
augmentation part 11.2009843 magnetization
Broyden mixing:
rms(total) = 0.16413E-02 rms(broyden)= 0.16397E-02
rms(prec ) = 0.28622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5847
3.3029 2.4373 2.3023 1.3365 1.0409 1.0409 0.8759 0.9628 0.9628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.53081162
-Hartree energ DENC = -7611.80696020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09686327
PAW double counting = 9216.98876676 -9229.18322726
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1202.59560522
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.22525087 eV
energy without entropy = -63.23684725 energy(sigma->0) = -63.22911633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) :-0.3328363E-03 (-0.3990849E-05)
number of electron 75.9999905 magnetization
augmentation part 11.2014310 magnetization
Broyden mixing:
rms(total) = 0.74487E-03 rms(broyden)= 0.74388E-03
rms(prec ) = 0.15495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6382
3.9158 2.6402 2.1783 1.3496 1.3496 1.0591 1.0591 0.9605 0.9348 0.9348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.53081162
-Hartree energ DENC = -7611.88999141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09430287
PAW double counting = 9219.75060926 -9231.94193475
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1202.51348147
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.22558371 eV
energy without entropy = -63.23718009 energy(sigma->0) = -63.22944917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.1972516E-03 (-0.1607007E-05)
number of electron 75.9999905 magnetization
augmentation part 11.2014335 magnetization
Broyden mixing:
rms(total) = 0.48063E-03 rms(broyden)= 0.47999E-03
rms(prec ) = 0.97192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7542
4.9993 2.6648 2.3271 1.8948 1.2133 1.2133 1.0714 1.0714 0.9217 0.9597
0.9597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.53081162
-Hartree energ DENC = -7611.96655011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09427809
PAW double counting = 9220.01795427 -9232.21002969
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1202.43634530
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.22578096 eV
energy without entropy = -63.23737734 energy(sigma->0) = -63.22964642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.1472840E-03 (-0.8543252E-06)
number of electron 75.9999905 magnetization
augmentation part 11.2014742 magnetization
Broyden mixing:
rms(total) = 0.29838E-03 rms(broyden)= 0.29826E-03
rms(prec ) = 0.56720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8767
6.1491 3.0016 2.4841 2.1638 1.5255 1.1183 1.1183 1.0880 1.0880 0.9393
0.9393 0.9049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.53081162
-Hartree energ DENC = -7611.99718319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09409858
PAW double counting = 9220.69039606 -9232.88206375
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1202.40608772
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.22592824 eV
energy without entropy = -63.23752463 energy(sigma->0) = -63.22979370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.9440160E-04 (-0.6999068E-06)
number of electron 75.9999905 magnetization
augmentation part 11.2014181 magnetization
Broyden mixing:
rms(total) = 0.20878E-03 rms(broyden)= 0.20864E-03
rms(prec ) = 0.32416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9112
6.6450 3.1086 2.5446 2.4133 1.6964 1.2743 1.2743 1.0040 1.0040 0.9621
0.9621 1.0352 0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.53081162
-Hartree energ DENC = -7612.02461755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09464799
PAW double counting = 9220.39365008 -9232.58595135
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1202.37866359
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.22602264 eV
energy without entropy = -63.23761903 energy(sigma->0) = -63.22988810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.3529322E-04 (-0.2556087E-06)
number of electron 75.9999905 magnetization
augmentation part 11.2014286 magnetization
Broyden mixing:
rms(total) = 0.13155E-03 rms(broyden)= 0.13142E-03
rms(prec ) = 0.18468E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9448
7.1514 3.5782 2.6416 2.2939 1.9864 1.4623 1.1618 1.1618 1.0592 1.0592
0.9427 0.9427 0.8931 0.8931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.53081162
-Hartree energ DENC = -7612.02491229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09453048
PAW double counting = 9219.97578796 -9232.16814026
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1202.37823561
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.22605794 eV
energy without entropy = -63.23765432 energy(sigma->0) = -63.22992340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1295611E-04 (-0.1006352E-06)
number of electron 75.9999905 magnetization
augmentation part 11.2014297 magnetization
Broyden mixing:
rms(total) = 0.12388E-03 rms(broyden)= 0.12385E-03
rms(prec ) = 0.15919E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8999
7.1744 3.7276 2.6527 2.2977 1.9916 1.2049 1.2049 1.1302 0.9160 0.9751
0.9751 1.0046 1.0046 1.1194 1.1194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.53081162
-Hartree energ DENC = -7612.02519139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09445893
PAW double counting = 9220.07867604 -9232.27089814
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1202.37802811
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.22607089 eV
energy without entropy = -63.23766728 energy(sigma->0) = -63.22993635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.4868568E-05 (-0.3969463E-07)
number of electron 75.9999905 magnetization
augmentation part 11.2014297 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.53081162
-Hartree energ DENC = -7612.02593663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09449391
PAW double counting = 9220.05505168 -9232.24727246
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1202.37732405
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.22607576 eV
energy without entropy = -63.23767215 energy(sigma->0) = -63.22994122
--------------------------------------------------------------------------------------------------------
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 -96.1207 2 -95.7623 3 -76.9585 4 -86.1226 5 -86.0647
6 -86.0952 7 -85.6721 8 -85.4764 9 -86.5175 10 -85.6232
11 -86.4260 12 -85.5645
E-fermi : -6.4010 XC(G=0): -2.1526 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.8276 2.00000
2 -30.7471 2.00000
3 -30.4952 2.00000
4 -30.0945 2.00000
5 -30.0580 2.00000
6 -29.9228 2.00000
7 -29.6654 2.00000
8 -29.5868 2.00000
9 -29.4349 2.00000
10 -20.1598 2.00000
11 -14.6209 2.00000
12 -14.0306 2.00000
13 -13.9486 2.00000
14 -13.1708 2.00000
15 -12.6388 2.00000
16 -12.3403 2.00000
17 -12.2766 2.00000
18 -12.1545 2.00000
19 -12.0551 2.00000
20 -11.7208 2.00000
21 -11.0872 2.00000
22 -10.9806 2.00000
23 -10.9650 2.00000
24 -10.7439 2.00000
25 -10.5027 2.00000
26 -10.4771 2.00000
27 -10.4675 2.00000
28 -10.4159 2.00000
29 -10.4096 2.00000
30 -10.3276 2.00000
31 -9.9270 2.00000
32 -9.8494 2.00000
33 -9.7933 2.00000
34 -9.5511 2.00000
35 -9.5030 2.00000
36 -9.3831 2.00000
37 -9.2519 2.00000
38 -6.5679 1.99666
39 -2.0876 -0.00000
40 -1.4361 -0.00000
41 -0.7529 0.00000
42 0.3324 0.00000
43 1.1938 0.00000
44 1.3444 0.00000
45 1.4472 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.8286 2.00000
2 -30.7484 2.00000
3 -30.4966 2.00000
4 -30.0959 2.00000
5 -30.0593 2.00000
6 -29.9241 2.00000
7 -29.6669 2.00000
8 -29.5879 2.00000
9 -29.4364 2.00000
10 -20.1602 2.00000
11 -14.6217 2.00000
12 -14.0314 2.00000
13 -13.9496 2.00000
14 -13.1716 2.00000
15 -12.6397 2.00000
16 -12.3414 2.00000
17 -12.2775 2.00000
18 -12.1554 2.00000
19 -12.0562 2.00000
20 -11.7216 2.00000
21 -11.0884 2.00000
22 -10.9819 2.00000
23 -10.9664 2.00000
24 -10.7451 2.00000
25 -10.5042 2.00000
26 -10.4783 2.00000
27 -10.4692 2.00000
28 -10.4171 2.00000
29 -10.4110 2.00000
30 -10.3290 2.00000
31 -9.9285 2.00000
32 -9.8510 2.00000
33 -9.7949 2.00000
34 -9.5527 2.00000
35 -9.5043 2.00000
36 -9.3845 2.00000
37 -9.2537 2.00000
38 -6.5694 2.00005
39 -2.0903 -0.00000
40 -1.4527 -0.00000
41 -0.6940 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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27.770 38.761 0.002 0.000 -0.003 0.004 0.000 -0.007
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-0.005 -0.007 0.004 0.001 8.187 0.007 0.002 15.287
total augmentation occupancy for first ion, spin component: 1
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0.362 -0.232 -0.308 -0.073 -2.017 0.131 0.029 0.714
------------------------ 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 -329.58541 3337.32881 -1013.21739 183.51692 8.33563 -189.75123
Hartree 1570.74529 5061.57932 979.70025 90.69715 -21.45412 -157.17693
E(xc) -408.74288 -408.94781 -408.93094 0.37278 0.09411 -0.05062
Local -2318.23238 -9506.48789 -1050.48201 -250.86816 29.17259 345.03358
n-local -303.14733 -309.57546 -304.19475 1.69536 3.60135 -0.87822
augment 149.80537 153.87384 150.14035 -2.81416 -1.98852 0.30528
Kinetic 1608.52337 1643.47156 1616.43830 -20.81083 -18.79187 2.55823
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5553325 -8.6789985 -10.4675474 1.7890603 -1.0308404 0.0400882
in kB -16.9115145 -13.9052947 -16.7708672 2.8663918 -1.6515892 0.0642284
external PRESSURE = -15.8625588 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
-----------------------------------------------------------------------------------------------
0.316E+02 -.394E+02 -.138E+02 -.312E+02 0.399E+02 0.139E+02 -.466E+00 -.390E+00 0.168E-01 0.362E-04 0.291E-06 -.202E-04
0.110E+02 0.684E+02 -.182E+02 -.116E+02 -.707E+02 0.191E+02 0.575E+00 0.222E+01 -.859E+00 0.225E-04 0.478E-04 -.985E-04
-.434E+02 0.117E+01 -.189E+03 0.377E+02 -.189E+02 0.223E+03 0.565E+01 0.178E+02 -.335E+02 -.104E-03 -.101E-03 0.148E-03
0.559E+02 -.224E+03 0.345E+03 -.556E+02 0.250E+03 -.389E+03 -.202E+00 -.258E+02 0.440E+02 0.810E-04 0.116E-03 -.127E-04
-.108E+03 -.204E+03 -.328E+03 0.127E+03 0.232E+03 0.366E+03 -.195E+02 -.276E+02 -.383E+02 0.371E-04 -.150E-04 -.227E-05
0.415E+03 -.300E+02 -.108E+03 -.463E+03 0.180E+02 0.121E+03 0.482E+02 0.118E+02 -.123E+02 0.353E-04 -.960E-04 0.185E-04
0.288E+03 -.392E+02 -.256E+03 -.314E+03 0.753E+02 0.276E+03 0.257E+02 -.363E+02 -.195E+02 0.242E-04 0.168E-03 -.239E-03
0.584E+02 0.231E+03 -.296E+03 -.640E+02 -.266E+03 0.331E+03 0.555E+01 0.351E+02 -.350E+02 0.941E-04 -.767E-04 -.801E-04
-.519E+03 -.148E+03 0.583E+02 0.562E+03 0.162E+03 -.688E+02 -.423E+02 -.143E+02 0.105E+02 0.846E-03 0.206E-03 -.133E-03
0.200E+03 0.173E+03 0.346E+03 -.220E+03 -.186E+03 -.391E+03 0.205E+02 0.127E+02 0.442E+02 0.108E-03 0.514E-04 -.750E-04
0.255E+02 0.862E+02 0.453E+03 -.332E+02 -.105E+03 -.487E+03 0.763E+01 0.193E+02 0.342E+02 -.205E-03 -.353E-03 -.385E-03
-.416E+03 0.134E+03 0.777E+01 0.466E+03 -.130E+03 -.145E+02 -.495E+02 -.413E+01 0.687E+01 0.631E-05 0.119E-03 -.149E-03
-----------------------------------------------------------------------------------------------
-.194E+01 0.952E+01 -.207E+00 0.000E+00 0.284E-13 0.142E-13 0.196E+01 -.953E+01 0.222E+00 0.982E-03 0.674E-04 -.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.16079 7.61297 5.29910 -0.082174 0.066630 0.103154
3.38800 3.17937 5.36817 0.027622 -0.102594 0.060984
4.24643 6.13840 5.23871 -0.026149 0.069013 -0.253681
3.17310 8.40916 3.93839 0.067237 0.067888 -0.134262
3.77375 8.46111 6.47995 0.104647 0.089489 0.036872
1.67324 7.23395 5.67085 0.105320 -0.210874 -0.088521
2.57660 4.40228 5.97940 -0.018795 -0.150305 0.066881
3.20648 2.04959 6.45442 -0.085687 -0.480673 0.081249
5.49429 6.70321 4.88098 0.204374 0.178388 -0.033965
2.73701 2.77209 3.98573 -0.064563 -0.080969 0.007905
3.86080 5.43576 4.01598 -0.062719 0.439859 -0.013151
4.95356 3.32964 5.16100 -0.169113 0.114146 0.166536
-----------------------------------------------------------------------------------
total drift: 0.018497 -0.005471 0.013572
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.2260757603 eV
energy without entropy= -63.2376721454 energy(sigma->0) = -63.22994122
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.637 0.944 0.490 2.071
2 0.612 0.953 0.555 2.121
3 1.066 1.829 0.038 2.933
4 1.476 3.747 0.006 5.229
5 1.476 3.748 0.006 5.230
6 1.476 3.746 0.006 5.228
7 1.475 3.755 0.006 5.236
8 1.474 3.757 0.006 5.236
9 1.494 3.646 0.011 5.151
10 1.474 3.751 0.006 5.232
11 1.494 3.643 0.009 5.147
12 1.475 3.749 0.006 5.230
--------------------------------------------------
tot 15.63 37.27 1.15 54.04
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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): 179.138
User time (sec): 178.302
System time (sec): 0.836
Elapsed time (sec): 179.269
Maximum memory used (kb): 909176.
Average memory used (kb): N/A
Minor page faults: 167200
Major page faults: 0
Voluntary context switches: 3431