./iterations/neb0_image05_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 01:59:51
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 0.305 0.769 0.539- 6 1.57 4 1.58 5 1.58 3 1.81
2 0.310 0.367 0.507- 8 1.58 10 1.58 11 1.60 7 1.60
3 0.399 0.614 0.544- 9 1.36 1 1.81
4 0.314 0.841 0.399- 1 1.58
5 0.380 0.848 0.653- 1 1.58
6 0.154 0.744 0.576- 1 1.57
7 0.206 0.462 0.585- 2 1.60
8 0.365 0.267 0.617- 2 1.58
9 0.522 0.646 0.494- 3 1.36
10 0.218 0.299 0.397- 2 1.58
11 0.432 0.417 0.417- 2 1.60
12 0.619 0.298 0.517-
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)
0.304676530 0.769292000 0.538881100
0.309883460 0.367025380 0.507297470
0.399147150 0.614437770 0.544197750
0.314316230 0.841032530 0.398714380
0.379907600 0.848409190 0.653279650
0.154154100 0.743710080 0.576491020
0.206490410 0.461506080 0.585215520
0.365350550 0.267246120 0.617002850
0.521806630 0.645617030 0.494063120
0.217778580 0.299363100 0.397494500
0.432225970 0.417239190 0.417286450
0.618666540 0.297873330 0.517346940
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)
0.30467653 0.76929200 0.53888110
0.30988346 0.36702538 0.50729747
0.39914715 0.61443777 0.54419775
0.31431623 0.84103253 0.39871438
0.37990760 0.84840919 0.65327965
0.15415410 0.74371008 0.57649102
0.20649041 0.46150608 0.58521552
0.36535055 0.26724612 0.61700285
0.52180663 0.64561703 0.49406312
0.21777858 0.29936310 0.39749450
0.43222597 0.41723919 0.41728645
0.61866654 0.29787333 0.51734694
position of ions in cartesian coordinates (Angst):
3.04676530 7.69292000 5.38881100
3.09883460 3.67025380 5.07297470
3.99147150 6.14437770 5.44197750
3.14316230 8.41032530 3.98714380
3.79907600 8.48409190 6.53279650
1.54154100 7.43710080 5.76491020
2.06490410 4.61506080 5.85215520
3.65350550 2.67246120 6.17002850
5.21806630 6.45617030 4.94063120
2.17778580 2.99363100 3.97494500
4.32225970 4.17239190 4.17286450
6.18666540 2.97873330 5.17346940
--------------------------------------------------------------------------------------------------------
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 2274
Maximum index for augmentation-charges 4062 (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) : 0.7991593E+03 (-0.2582836E+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 = 1556.77341972
-Hartree energ DENC = -7057.39713554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72184289
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01866189
eigenvalues EBANDS = -447.77139357
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 799.15926402 eV
energy without entropy = 799.14060214 energy(sigma->0) = 799.15304340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6968984E+03 (-0.6812853E+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 = 1556.77341972
-Hartree energ DENC = -7057.39713554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72184289
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00337513
eigenvalues EBANDS = -1144.65453033
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.26084051 eV
energy without entropy = 102.25746538 energy(sigma->0) = 102.25971547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 851
total energy-change (2. order) :-0.1640080E+03 (-0.1631674E+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 = 1556.77341972
-Hartree energ DENC = -7057.39713554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72184289
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00544961
eigenvalues EBANDS = -1308.66455724
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.74711192 eV
energy without entropy = -61.75256153 energy(sigma->0) = -61.74892845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4409051E+01 (-0.4394135E+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 = 1556.77341972
-Hartree energ DENC = -7057.39713554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72184289
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01165497
eigenvalues EBANDS = -1313.07981324
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.15616255 eV
energy without entropy = -66.16781753 energy(sigma->0) = -66.16004754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 881
total energy-change (2. order) :-0.8112596E-01 (-0.8101388E-01)
number of electron 75.9999875 magnetization
augmentation part 12.0835329 magnetization
Broyden mixing:
rms(total) = 0.20745E+01 rms(broyden)= 0.20704E+01
rms(prec ) = 0.25606E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7057.39713554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72184289
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159629
eigenvalues EBANDS = -1313.16088051
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.23728851 eV
energy without entropy = -66.24888480 energy(sigma->0) = -66.24115394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) : 0.1803684E+01 (-0.9591952E+01)
number of electron 75.9999829 magnetization
augmentation part 10.9934684 magnetization
Broyden mixing:
rms(total) = 0.20220E+01 rms(broyden)= 0.20178E+01
rms(prec ) = 0.26780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5201
0.5201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7157.76416415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68317972
PAW double counting = 6546.37935948 -6561.33255234
entropy T*S EENTRO = -0.12346032
eigenvalues EBANDS = -1214.78189072
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.43360484 eV
energy without entropy = -64.31014452 energy(sigma->0) = -64.39245140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.3563439E+01 (-0.4111536E+01)
number of electron 75.9999880 magnetization
augmentation part 11.3026363 magnetization
Broyden mixing:
rms(total) = 0.10683E+01 rms(broyden)= 0.10633E+01
rms(prec ) = 0.14471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8445
1.3482 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7157.18167954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39584547
PAW double counting = 7037.92840404 -7051.88306469
entropy T*S EENTRO = 0.01159678
eigenvalues EBANDS = -1212.64719103
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.87016547 eV
energy without entropy = -60.88176225 energy(sigma->0) = -60.87403106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.1558993E+01 (-0.2685596E+00)
number of electron 75.9999851 magnetization
augmentation part 11.0559988 magnetization
Broyden mixing:
rms(total) = 0.93575E+00 rms(broyden)= 0.93275E+00
rms(prec ) = 0.13280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8665
1.4425 0.8759 0.2812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7167.02805660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21283322
PAW double counting = 8121.90994838 -8135.11361890
entropy T*S EENTRO = -0.13159114
eigenvalues EBANDS = -1202.66661077
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.31117231 eV
energy without entropy = -59.17958117 energy(sigma->0) = -59.26730859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 931
total energy-change (2. order) :-0.1105048E+01 (-0.1516484E+01)
number of electron 75.9999882 magnetization
augmentation part 11.2618249 magnetization
Broyden mixing:
rms(total) = 0.79334E+00 rms(broyden)= 0.78968E+00
rms(prec ) = 0.12105E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9823
2.0724 0.9110 0.6860 0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7169.35897525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.24342108
PAW double counting = 8534.85270531 -8547.57439992
entropy T*S EENTRO = 0.01167888
eigenvalues EBANDS = -1202.09657368
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.41622008 eV
energy without entropy = -60.42789896 energy(sigma->0) = -60.42011304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.9818005E+00 (-0.4882441E-01)
number of electron 75.9999881 magnetization
augmentation part 11.2364550 magnetization
Broyden mixing:
rms(total) = 0.66912E+00 rms(broyden)= 0.66890E+00
rms(prec ) = 0.10551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9551
2.1519 1.0720 0.2661 0.6429 0.6429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7173.16789858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59299586
PAW double counting = 9043.18271272 -9055.49000030
entropy T*S EENTRO = 0.06710771
eigenvalues EBANDS = -1198.12526046
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.43441954 eV
energy without entropy = -59.50152725 energy(sigma->0) = -59.45678878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.5974325E-01 (-0.5466807E+00)
number of electron 75.9999832 magnetization
augmentation part 11.0197532 magnetization
Broyden mixing:
rms(total) = 0.12997E+01 rms(broyden)= 0.12933E+01
rms(prec ) = 0.18850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7981
2.1106 1.0885 0.6335 0.6335 0.2653 0.0573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7172.88118620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66298522
PAW double counting = 9110.04503016 -9122.24779634
entropy T*S EENTRO = -0.06643292
eigenvalues EBANDS = -1198.51268621
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.49416279 eV
energy without entropy = -59.42772987 energy(sigma->0) = -59.47201849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.2384456E+00 (-0.5837288E+00)
number of electron 75.9999879 magnetization
augmentation part 11.2381873 magnetization
Broyden mixing:
rms(total) = 0.67459E+00 rms(broyden)= 0.66679E+00
rms(prec ) = 0.10479E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8986
1.9274 1.4968 0.9549 0.9549 0.5466 0.2561 0.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7172.85056765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67141165
PAW double counting = 9065.39245947 -9077.62135491
entropy T*S EENTRO = 0.07746570
eigenvalues EBANDS = -1198.43105499
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.25571722 eV
energy without entropy = -59.33318293 energy(sigma->0) = -59.28153912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 817
total energy-change (2. order) : 0.1375934E-01 (-0.7004576E-01)
number of electron 75.9999856 magnetization
augmentation part 11.0978542 magnetization
Broyden mixing:
rms(total) = 0.54540E+00 rms(broyden)= 0.54155E+00
rms(prec ) = 0.81060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8472
2.2151 1.5365 0.9540 0.6367 0.6367 0.4031 0.2579 0.1375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7172.34473123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62392939
PAW double counting = 9057.69243668 -9069.86836074
entropy T*S EENTRO = -0.12774688
eigenvalues EBANDS = -1198.72340861
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.24195788 eV
energy without entropy = -59.11421100 energy(sigma->0) = -59.19937559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) : 0.2770928E-01 (-0.6852065E-02)
number of electron 75.9999861 magnetization
augmentation part 11.1327978 magnetization
Broyden mixing:
rms(total) = 0.19453E+00 rms(broyden)= 0.19309E+00
rms(prec ) = 0.28606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8586
2.3617 1.6852 1.0364 0.7276 0.7276 0.4775 0.3138 0.2543 0.1435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7173.22717271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66516052
PAW double counting = 9087.13752646 -9099.28330185
entropy T*S EENTRO = -0.09739218
eigenvalues EBANDS = -1197.91499235
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.21424860 eV
energy without entropy = -59.11685642 energy(sigma->0) = -59.18178454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 814
total energy-change (2. order) :-0.7171930E-01 (-0.3204518E-01)
number of electron 75.9999877 magnetization
augmentation part 11.2224017 magnetization
Broyden mixing:
rms(total) = 0.55412E+00 rms(broyden)= 0.55229E+00
rms(prec ) = 0.86300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9033
2.3766 2.2011 0.9703 0.9703 0.6680 0.6680 0.4661 0.2565 0.3126 0.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7173.70890025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66635916
PAW double counting = 9086.04762227 -9098.17610765
entropy T*S EENTRO = 0.04045295
eigenvalues EBANDS = -1197.66131789
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.28596790 eV
energy without entropy = -59.32642085 energy(sigma->0) = -59.29945222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) : 0.6454950E-01 (-0.1470745E-01)
number of electron 75.9999866 magnetization
augmentation part 11.1501249 magnetization
Broyden mixing:
rms(total) = 0.10129E+00 rms(broyden)= 0.97083E-01
rms(prec ) = 0.11823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8556
2.4795 2.0670 1.0055 0.7186 0.7186 0.7841 0.5934 0.3516 0.2566 0.2939
0.1430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7173.43280254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67978292
PAW double counting = 9066.46722287 -9078.59020437
entropy T*S EENTRO = -0.08574999
eigenvalues EBANDS = -1197.76559080
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.22141840 eV
energy without entropy = -59.13566841 energy(sigma->0) = -59.19283507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.1388651E-01 (-0.3913844E-03)
number of electron 75.9999865 magnetization
augmentation part 11.1514142 magnetization
Broyden mixing:
rms(total) = 0.55300E-01 rms(broyden)= 0.54870E-01
rms(prec ) = 0.67777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8940
2.6450 2.0546 1.1022 1.1022 0.9809 0.6805 0.6805 0.1430 0.3905 0.3905
0.2568 0.3019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7173.55585456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67577391
PAW double counting = 9069.63871013 -9081.76146775
entropy T*S EENTRO = -0.08196316
eigenvalues EBANDS = -1197.65642700
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.23530492 eV
energy without entropy = -59.15334176 energy(sigma->0) = -59.20798386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.1008510E-01 (-0.2358225E-02)
number of electron 75.9999870 magnetization
augmentation part 11.1795940 magnetization
Broyden mixing:
rms(total) = 0.20754E+00 rms(broyden)= 0.20708E+00
rms(prec ) = 0.32278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9207
2.8822 2.2382 1.3831 1.1045 0.8357 0.7064 0.7064 0.5534 0.4262 0.4262
0.2566 0.3069 0.1430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7173.58603200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66967645
PAW double counting = 9066.40421141 -9078.52857361
entropy T*S EENTRO = -0.04321402
eigenvalues EBANDS = -1197.66738176
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.24539001 eV
energy without entropy = -59.20217599 energy(sigma->0) = -59.23098534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) : 0.5121569E-02 (-0.7634767E-03)
number of electron 75.9999867 magnetization
augmentation part 11.1642476 magnetization
Broyden mixing:
rms(total) = 0.85509E-01 rms(broyden)= 0.85317E-01
rms(prec ) = 0.12471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9743
3.2029 2.3551 1.7869 1.0103 0.9096 0.9096 0.6925 0.6925 0.5672 0.1430
0.4050 0.4050 0.2566 0.3044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7173.34670834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66301890
PAW double counting = 9061.91372718 -9074.03733699
entropy T*S EENTRO = -0.06755499
eigenvalues EBANDS = -1197.87133770
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.24026845 eV
energy without entropy = -59.17271345 energy(sigma->0) = -59.21775011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) :-0.2729074E-02 (-0.3238996E-03)
number of electron 75.9999866 magnetization
augmentation part 11.1548991 magnetization
Broyden mixing:
rms(total) = 0.34185E-01 rms(broyden)= 0.33726E-01
rms(prec ) = 0.37335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0442
4.0161 2.5096 2.0414 1.1098 1.1098 0.9944 0.7025 0.7025 0.1430 0.4494
0.4494 0.4863 0.2566 0.3046 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7173.25319436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65834880
PAW double counting = 9064.63186241 -9076.75743502
entropy T*S EENTRO = -0.07877459
eigenvalues EBANDS = -1197.94972825
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.24299752 eV
energy without entropy = -59.16422293 energy(sigma->0) = -59.21673932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2605488E-02 (-0.6016961E-04)
number of electron 75.9999865 magnetization
augmentation part 11.1535731 magnetization
Broyden mixing:
rms(total) = 0.21509E-01 rms(broyden)= 0.21358E-01
rms(prec ) = 0.25738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0647
4.1233 2.6381 2.3451 1.1417 1.1417 0.9268 0.7108 0.7108 0.7938 0.6036
0.1430 0.2566 0.4161 0.4161 0.3048 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7173.23303027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65582929
PAW double counting = 9067.14426975 -9079.27068166
entropy T*S EENTRO = -0.07948369
eigenvalues EBANDS = -1197.96842993
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.24560301 eV
energy without entropy = -59.16611932 energy(sigma->0) = -59.21910844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 811
total energy-change (2. order) :-0.2179987E-02 (-0.2295386E-03)
number of electron 75.9999866 magnetization
augmentation part 11.1602697 magnetization
Broyden mixing:
rms(total) = 0.50300E-01 rms(broyden)= 0.50047E-01
rms(prec ) = 0.77048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
4.8792 2.8494 2.3361 1.5032 1.0620 1.0620 1.0284 0.7086 0.7086 0.5569
0.5569 0.1430 0.4116 0.4116 0.2566 0.3048 0.3609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7173.23947357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65328991
PAW double counting = 9071.40423897 -9083.53027607
entropy T*S EENTRO = -0.06970662
eigenvalues EBANDS = -1197.97177912
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.24778299 eV
energy without entropy = -59.17807637 energy(sigma->0) = -59.22454745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1526798E-03 (-0.1155819E-04)
number of electron 75.9999866 magnetization
augmentation part 11.1588770 magnetization
Broyden mixing:
rms(total) = 0.36253E-01 rms(broyden)= 0.36249E-01
rms(prec ) = 0.55951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1620
5.6901 2.9273 2.3014 1.7769 1.0787 1.0787 1.0591 0.7166 0.7166 0.6378
0.6378 0.1430 0.2566 0.3047 0.4100 0.4100 0.4156 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7173.19759533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65132609
PAW double counting = 9071.00556524 -9083.13115403
entropy T*S EENTRO = -0.07203637
eigenvalues EBANDS = -1198.00996478
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.24793567 eV
energy without entropy = -59.17589930 energy(sigma->0) = -59.22392355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 723
total energy-change (2. order) :-0.9290455E-04 (-0.1396057E-03)
number of electron 75.9999865 magnetization
augmentation part 11.1522830 magnetization
Broyden mixing:
rms(total) = 0.19723E-01 rms(broyden)= 0.19448E-01
rms(prec ) = 0.30121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
6.3250 2.9929 2.4046 2.0367 0.7219 0.7219 0.9578 0.9578 0.8934 0.8934
0.7560 0.7560 0.1430 0.2566 0.4116 0.4116 0.3047 0.4011 0.3557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7173.17276988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65123409
PAW double counting = 9070.71565825 -9082.84087630
entropy T*S EENTRO = -0.08024768
eigenvalues EBANDS = -1198.02695056
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.24802858 eV
energy without entropy = -59.16778089 energy(sigma->0) = -59.22127935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 675
total energy-change (2. order) :-0.4732726E-03 (-0.1363427E-04)
number of electron 75.9999865 magnetization
augmentation part 11.1541526 magnetization
Broyden mixing:
rms(total) = 0.54547E-02 rms(broyden)= 0.54461E-02
rms(prec ) = 0.71720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2696
6.8783 3.2754 2.3474 2.3474 1.2815 1.0900 1.0900 1.0818 0.9912 0.7170
0.7170 0.6436 0.6436 0.1430 0.2566 0.3047 0.4078 0.4078 0.4113 0.3564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7173.18001242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65094237
PAW double counting = 9070.14244277 -9082.26762908
entropy T*S EENTRO = -0.07793490
eigenvalues EBANDS = -1198.02223409
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.24850185 eV
energy without entropy = -59.17056695 energy(sigma->0) = -59.22252355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 611
total energy-change (2. order) :-0.1095275E-03 (-0.2727368E-05)
number of electron 75.9999865 magnetization
augmentation part 11.1540883 magnetization
Broyden mixing:
rms(total) = 0.46127E-02 rms(broyden)= 0.45940E-02
rms(prec ) = 0.71154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
7.1024 3.5298 2.5608 2.2487 1.9148 1.0181 1.0181 1.0663 1.0663 0.9046
0.7167 0.7167 0.6377 0.6377 0.1430 0.2566 0.3047 0.4076 0.4076 0.4108
0.3565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7173.17402182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65080800
PAW double counting = 9069.57004586 -9081.69502572
entropy T*S EENTRO = -0.07821420
eigenvalues EBANDS = -1198.02812700
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.24861138 eV
energy without entropy = -59.17039718 energy(sigma->0) = -59.22253998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5570038E-04 (-0.6280723E-06)
number of electron 75.9999865 magnetization
augmentation part 11.1544140 magnetization
Broyden mixing:
rms(total) = 0.17730E-02 rms(broyden)= 0.17626E-02
rms(prec ) = 0.26932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
7.5437 4.0421 2.8521 2.4045 1.8838 1.2392 1.1001 1.1001 1.0720 1.0720
0.7167 0.7167 0.9080 0.6395 0.6395 0.1430 0.2566 0.3047 0.4076 0.4076
0.4107 0.3565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7173.17935344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65103845
PAW double counting = 9069.59812188 -9081.72319120
entropy T*S EENTRO = -0.07779298
eigenvalues EBANDS = -1198.02341329
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.24866708 eV
energy without entropy = -59.17087410 energy(sigma->0) = -59.22273608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.2411933E-04 (-0.5883110E-06)
number of electron 75.9999865 magnetization
augmentation part 11.1547260 magnetization
Broyden mixing:
rms(total) = 0.95373E-03 rms(broyden)= 0.92997E-03
rms(prec ) = 0.14074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3988
7.6042 4.2607 3.0115 2.4230 2.0906 1.3150 1.3150 1.1884 1.0696 1.0696
0.9131 0.9131 0.7168 0.7168 0.6390 0.6390 0.1430 0.2566 0.3047 0.4076
0.4076 0.4108 0.3565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7173.18183193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65108196
PAW double counting = 9069.49871900 -9081.62390429
entropy T*S EENTRO = -0.07744507
eigenvalues EBANDS = -1198.02123437
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.24869120 eV
energy without entropy = -59.17124613 energy(sigma->0) = -59.22287618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 555
total energy-change (2. order) :-0.7810821E-05 (-0.2319371E-06)
number of electron 75.9999865 magnetization
augmentation part 11.1547260 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1556.77341972
-Hartree energ DENC = -7173.18176736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65108862
PAW double counting = 9069.54153531 -9081.66669939
entropy T*S EENTRO = -0.07773603
eigenvalues EBANDS = -1198.02104367
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.24869901 eV
energy without entropy = -59.17096298 energy(sigma->0) = -59.22278700
--------------------------------------------------------------------------------------------------------
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 -96.4973 2 -95.9554 3 -76.9146 4 -86.5600 5 -86.4995
6 -86.5378 7 -85.8261 8 -85.5280 9 -88.2696 10 -85.4351
11 -85.8967 12 -83.3696
E-fermi : -7.1085 XC(G=0): -2.2356 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.9818 2.00000
2 -31.1723 2.00000
3 -30.5512 2.00000
4 -30.5187 2.00000
5 -30.4872 2.00000
6 -29.8650 2.00000
7 -29.5399 2.00000
8 -29.4268 2.00000
9 -25.9354 2.00000
10 -20.8147 2.00000
11 -15.1666 2.00000
12 -14.0878 2.00000
13 -13.7852 2.00000
14 -13.3412 2.00000
15 -13.0407 2.00000
16 -12.6854 2.00000
17 -12.5906 2.00000
18 -12.3112 2.00000
19 -12.0687 2.00000
20 -11.8672 2.00000
21 -11.4737 2.00000
22 -11.3935 2.00000
23 -11.3608 2.00000
24 -10.8523 2.00000
25 -10.8269 2.00000
26 -10.8047 2.00000
27 -10.6401 2.00000
28 -10.5322 2.00000
29 -10.4046 2.00000
30 -10.3636 2.00000
31 -10.3228 2.00000
32 -9.5903 2.00000
33 -9.4595 2.00000
34 -9.3346 2.00000
35 -7.7423 2.00007
36 -7.2493 1.92252
37 -7.2161 1.78013
38 -7.2131 1.76495
39 -7.0470 0.50538
40 -1.5452 0.00000
41 -1.0406 0.00000
42 0.1429 0.00000
43 0.7952 0.00000
44 1.0333 0.00000
45 1.2352 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.9829 2.00000
2 -31.1740 2.00000
3 -30.5527 2.00000
4 -30.5198 2.00000
5 -30.4885 2.00000
6 -29.8664 2.00000
7 -29.5409 2.00000
8 -29.4282 2.00000
9 -25.9369 2.00000
10 -20.8150 2.00000
11 -15.1673 2.00000
12 -14.0886 2.00000
13 -13.7861 2.00000
14 -13.3422 2.00000
15 -13.0419 2.00000
16 -12.6862 2.00000
17 -12.5921 2.00000
18 -12.3120 2.00000
19 -12.0695 2.00000
20 -11.8682 2.00000
21 -11.4750 2.00000
22 -11.3950 2.00000
23 -11.3624 2.00000
24 -10.8538 2.00000
25 -10.8282 2.00000
26 -10.8057 2.00000
27 -10.6415 2.00000
28 -10.5338 2.00000
29 -10.4060 2.00000
30 -10.3649 2.00000
31 -10.3244 2.00000
32 -9.5919 2.00000
33 -9.4608 2.00000
34 -9.3363 2.00000
35 -7.7441 2.00007
36 -7.2510 1.92831
37 -7.2176 1.78812
38 -7.2147 1.77338
39 -7.0486 0.51718
40 -1.5636 0.00000
41 -0.9978 0.00000
42 0.1681 0.00000
43 0.7506 0.00000
44 0.8475 0.00000
45 1.3310 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.9830 2.00000
2 -31.1736 2.00000
3 -30.5526 2.00000
4 -30.5199 2.00000
5 -30.4883 2.00000
6 -29.8664 2.00000
7 -29.5414 2.00000
8 -29.4282 2.00000
9 -25.9369 2.00000
10 -20.8150 2.00000
11 -15.1674 2.00000
12 -14.0890 2.00000
13 -13.7857 2.00000
14 -13.3421 2.00000
15 -13.0417 2.00000
16 -12.6867 2.00000
17 -12.5923 2.00000
18 -12.3121 2.00000
19 -12.0698 2.00000
20 -11.8690 2.00000
21 -11.4721 2.00000
22 -11.3942 2.00000
23 -11.3630 2.00000
24 -10.8549 2.00000
25 -10.8282 2.00000
26 -10.8063 2.00000
27 -10.6414 2.00000
28 -10.5310 2.00000
29 -10.4095 2.00000
30 -10.3664 2.00000
31 -10.3215 2.00000
32 -9.5919 2.00000
33 -9.4614 2.00000
34 -9.3361 2.00000
35 -7.7449 2.00007
36 -7.2508 1.92743
37 -7.2177 1.78863
38 -7.2147 1.77307
39 -7.0491 0.52063
40 -1.5404 0.00000
41 -0.8725 0.00000
42 -0.3065 0.00000
43 1.0596 0.00000
44 1.1846 0.00000
45 1.3746 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.9830 2.00000
2 -31.1734 2.00000
3 -30.5527 2.00000
4 -30.5201 2.00000
5 -30.4885 2.00000
6 -29.8662 2.00000
7 -29.5413 2.00000
8 -29.4283 2.00000
9 -25.9368 2.00000
10 -20.8150 2.00000
11 -15.1673 2.00000
12 -14.0886 2.00000
13 -13.7859 2.00000
14 -13.3422 2.00000
15 -13.0420 2.00000
16 -12.6864 2.00000
17 -12.5918 2.00000
18 -12.3122 2.00000
19 -12.0698 2.00000
20 -11.8681 2.00000
21 -11.4747 2.00000
22 -11.3945 2.00000
23 -11.3622 2.00000
24 -10.8540 2.00000
25 -10.8278 2.00000
26 -10.8061 2.00000
27 -10.6411 2.00000
28 -10.5341 2.00000
29 -10.4062 2.00000
30 -10.3653 2.00000
31 -10.3241 2.00000
32 -9.5916 2.00000
33 -9.4615 2.00000
34 -9.3357 2.00000
35 -7.7437 2.00007
36 -7.2510 1.92840
37 -7.2176 1.78825
38 -7.2148 1.77385
39 -7.0489 0.51954
40 -1.5471 0.00000
41 -1.0020 0.00000
42 0.1655 0.00000
43 0.5346 0.00000
44 1.0481 0.00000
45 1.3248 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.9830 2.00000
2 -31.1735 2.00000
3 -30.5531 2.00000
4 -30.5196 2.00000
5 -30.4885 2.00000
6 -29.8660 2.00000
7 -29.5413 2.00000
8 -29.4278 2.00000
9 -25.9368 2.00000
10 -20.8150 2.00000
11 -15.1673 2.00000
12 -14.0889 2.00000
13 -13.7856 2.00000
14 -13.3422 2.00000
15 -13.0414 2.00000
16 -12.6865 2.00000
17 -12.5921 2.00000
18 -12.3119 2.00000
19 -12.0697 2.00000
20 -11.8690 2.00000
21 -11.4720 2.00000
22 -11.3944 2.00000
23 -11.3629 2.00000
24 -10.8549 2.00000
25 -10.8281 2.00000
26 -10.8061 2.00000
27 -10.6416 2.00000
28 -10.5312 2.00000
29 -10.4095 2.00000
30 -10.3663 2.00000
31 -10.3220 2.00000
32 -9.5914 2.00000
33 -9.4610 2.00000
34 -9.3361 2.00000
35 -7.7444 2.00007
36 -7.2509 1.92794
37 -7.2177 1.78867
38 -7.2146 1.77269
39 -7.0485 0.51618
40 -1.5547 0.00000
41 -0.8357 0.00000
42 -0.2587 0.00000
43 0.9914 0.00000
44 1.1399 0.00000
45 1.2134 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.9829 2.00000
2 -31.1737 2.00000
3 -30.5528 2.00000
4 -30.5196 2.00000
5 -30.4884 2.00000
6 -29.8662 2.00000
7 -29.5410 2.00000
8 -29.4283 2.00000
9 -25.9368 2.00000
10 -20.8150 2.00000
11 -15.1674 2.00000
12 -14.0890 2.00000
13 -13.7857 2.00000
14 -13.3419 2.00000
15 -13.0417 2.00000
16 -12.6862 2.00000
17 -12.5923 2.00000
18 -12.3121 2.00000
19 -12.0698 2.00000
20 -11.8686 2.00000
21 -11.4720 2.00000
22 -11.3943 2.00000
23 -11.3629 2.00000
24 -10.8548 2.00000
25 -10.8280 2.00000
26 -10.8063 2.00000
27 -10.6417 2.00000
28 -10.5308 2.00000
29 -10.4097 2.00000
30 -10.3665 2.00000
31 -10.3217 2.00000
32 -9.5918 2.00000
33 -9.4611 2.00000
34 -9.3355 2.00000
35 -7.7449 2.00007
36 -7.2509 1.92781
37 -7.2177 1.78843
38 -7.2146 1.77257
39 -7.0487 0.51803
40 -1.5397 0.00000
41 -0.8371 0.00000
42 -0.2601 0.00000
43 0.7419 0.00000
44 1.1154 0.00000
45 1.4273 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.9829 2.00000
2 -31.1738 2.00000
3 -30.5528 2.00000
4 -30.5199 2.00000
5 -30.4883 2.00000
6 -29.8660 2.00000
7 -29.5410 2.00000
8 -29.4282 2.00000
9 -25.9368 2.00000
10 -20.8151 2.00000
11 -15.1672 2.00000
12 -14.0884 2.00000
13 -13.7859 2.00000
14 -13.3421 2.00000
15 -13.0418 2.00000
16 -12.6863 2.00000
17 -12.5917 2.00000
18 -12.3121 2.00000
19 -12.0698 2.00000
20 -11.8683 2.00000
21 -11.4749 2.00000
22 -11.3948 2.00000
23 -11.3620 2.00000
24 -10.8539 2.00000
25 -10.8277 2.00000
26 -10.8060 2.00000
27 -10.6414 2.00000
28 -10.5338 2.00000
29 -10.4061 2.00000
30 -10.3653 2.00000
31 -10.3242 2.00000
32 -9.5919 2.00000
33 -9.4612 2.00000
34 -9.3359 2.00000
35 -7.7440 2.00007
36 -7.2511 1.92870
37 -7.2176 1.78811
38 -7.2147 1.77303
39 -7.0486 0.51745
40 -1.5614 0.00000
41 -0.9626 0.00000
42 0.1897 0.00000
43 0.6273 0.00000
44 0.9277 0.00000
45 1.1872 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.9820 2.00000
2 -31.1727 2.00000
3 -30.5518 2.00000
4 -30.5186 2.00000
5 -30.4872 2.00000
6 -29.8651 2.00000
7 -29.5403 2.00000
8 -29.4271 2.00000
9 -25.9356 2.00000
10 -20.8146 2.00000
11 -15.1669 2.00000
12 -14.0884 2.00000
13 -13.7848 2.00000
14 -13.3413 2.00000
15 -13.0407 2.00000
16 -12.6854 2.00000
17 -12.5913 2.00000
18 -12.3114 2.00000
19 -12.0690 2.00000
20 -11.8681 2.00000
21 -11.4711 2.00000
22 -11.3934 2.00000
23 -11.3620 2.00000
24 -10.8537 2.00000
25 -10.8272 2.00000
26 -10.8054 2.00000
27 -10.6407 2.00000
28 -10.5296 2.00000
29 -10.4085 2.00000
30 -10.3651 2.00000
31 -10.3204 2.00000
32 -9.5904 2.00000
33 -9.4602 2.00000
34 -9.3346 2.00000
35 -7.7437 2.00007
36 -7.2499 1.92451
37 -7.2164 1.78185
38 -7.2133 1.76612
39 -7.0473 0.50759
40 -1.5508 0.00000
41 -0.8034 0.00000
42 -0.2177 0.00000
43 0.8246 0.00000
44 1.1841 0.00000
45 1.2929 0.00000
--------------------------------------------------------------------------------------------------------
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
19.945 27.836 0.004 -0.001 -0.004 0.008 -0.001 -0.008
27.836 38.854 0.006 -0.001 -0.006 0.011 -0.002 -0.011
0.004 0.006 4.393 -0.000 0.002 8.199 -0.001 0.003
-0.001 -0.001 -0.000 4.396 0.000 -0.001 8.204 0.000
-0.004 -0.006 0.002 0.000 4.396 0.003 0.000 8.203
0.008 0.011 8.199 -0.001 0.003 15.310 -0.002 0.006
-0.001 -0.002 -0.001 8.204 0.000 -0.002 15.319 0.000
-0.008 -0.011 0.003 0.000 8.203 0.006 0.000 15.318
total augmentation occupancy for first ion, spin component: 1
13.027 -7.096 1.195 0.248 -0.642 -0.491 -0.097 0.261
-7.096 4.114 -0.837 -0.161 0.463 0.318 0.059 -0.173
1.195 -0.837 4.890 -0.307 0.621 -1.546 0.127 -0.287
0.248 -0.161 -0.307 6.583 0.187 0.127 -2.275 -0.075
-0.642 0.463 0.621 0.187 6.355 -0.288 -0.075 -2.163
-0.491 0.318 -1.546 0.127 -0.288 0.519 -0.050 0.123
-0.097 0.059 0.127 -2.275 -0.075 -0.050 0.821 0.029
0.261 -0.173 -0.287 -0.075 -2.163 0.123 0.029 0.773
------------------------ 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 543.96509 2549.07722 -1536.27366 -44.38356 83.74800 -199.34154
Hartree 2303.22260 4370.78991 499.22589 -75.68791 88.32867 -122.58918
E(xc) -407.19001 -407.73743 -408.06876 0.19057 -0.04247 -0.34800
Local -3912.53805 -8035.93027 -49.79389 131.51552 -172.54325 310.16585
n-local -301.16594 -310.15224 -301.09460 -0.29097 0.74402 -0.06730
augment 148.14734 154.51663 150.14277 -1.13148 0.21871 1.21091
Kinetic 1595.15138 1651.10939 1614.63799 -9.10935 0.27833 11.09372
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3289482 -8.2481436 -11.1456283 1.1028243 0.7320069 0.1244610
in kB -16.5488067 -13.2149887 -17.8572730 1.7669201 1.1728048 0.1994086
external PRESSURE = -15.8736895 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
-----------------------------------------------------------------------------------------------
0.291E+02 -.345E+02 -.167E+01 -.280E+02 0.336E+02 0.201E+01 -.104E+01 0.107E+01 -.271E+00 -.574E-02 0.925E-02 -.523E-03
0.382E+02 0.431E+02 -.188E+01 -.398E+02 -.470E+02 0.996E+00 0.159E+01 0.332E+01 0.967E+00 0.271E-02 -.805E-02 0.821E-05
0.475E+02 0.240E+02 -.122E+03 -.638E+02 -.499E+02 0.139E+03 0.166E+02 0.260E+02 -.162E+02 0.588E-03 -.649E-02 0.266E-02
0.283E+02 -.189E+03 0.343E+03 -.253E+02 0.213E+03 -.389E+03 -.291E+01 -.237E+02 0.456E+02 -.237E-02 0.110E-01 -.614E-02
-.128E+03 -.209E+03 -.309E+03 0.153E+03 0.235E+03 0.346E+03 -.244E+02 -.251E+02 -.368E+02 0.297E-03 0.150E-01 0.555E-02
0.383E+03 -.632E+02 -.102E+03 -.433E+03 0.547E+02 0.115E+03 0.500E+02 0.847E+01 -.125E+02 -.102E-01 0.438E-02 0.135E-02
0.323E+03 -.293E+02 -.210E+03 -.355E+03 0.550E+02 0.234E+03 0.322E+02 -.256E+02 -.241E+02 -.826E-02 -.110E-01 0.233E-02
-.477E+02 0.247E+03 -.303E+03 0.667E+02 -.279E+03 0.337E+03 -.192E+02 0.317E+02 -.350E+02 0.132E-01 -.400E-02 -.346E-02
-.455E+03 -.122E+03 0.107E+03 0.503E+03 0.129E+03 -.125E+03 -.482E+02 -.670E+01 0.184E+02 0.316E-01 -.316E-05 -.106E-01
0.267E+03 0.191E+03 0.293E+03 -.296E+03 -.212E+03 -.327E+03 0.287E+02 0.206E+02 0.347E+02 0.550E-03 -.435E-02 -.575E-03
-.189E+03 0.257E+02 0.325E+03 0.227E+03 -.131E+02 -.351E+03 -.390E+02 -.124E+02 0.266E+02 0.161E-01 -.247E-01 -.421E-03
-.290E+03 0.119E+03 -.186E+02 0.291E+03 -.120E+03 0.187E+02 -.118E+01 0.358E+00 -.482E-01 0.368E-02 -.482E-02 -.152E-03
-----------------------------------------------------------------------------------------------
0.680E+01 0.206E+01 -.119E+01 -.568E-13 0.000E+00 0.178E-12 -.684E+01 -.202E+01 0.123E+01 0.423E-01 -.236E-01 -.994E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.04677 7.69292 5.38881 0.092749 0.227697 0.072128
3.09883 3.67025 5.07297 -0.083707 -0.584309 0.076931
3.99147 6.14438 5.44198 0.215445 0.046465 0.175101
3.14316 8.41033 3.98714 0.057247 0.015372 -0.020924
3.79908 8.48409 6.53280 -0.087881 0.314384 0.036224
1.54154 7.43710 5.76491 -0.026939 -0.077742 0.021933
2.06490 4.61506 5.85216 0.229490 0.074090 -0.253208
3.65351 2.67246 6.17003 -0.195154 0.057444 -0.160641
5.21807 6.45617 4.94063 0.076177 0.209495 0.009024
2.17779 2.99363 3.97495 -0.125401 -0.352454 0.044615
4.32226 4.17239 4.17286 -0.369550 0.177412 -0.036093
6.18667 2.97873 5.17347 0.217523 -0.107854 0.034910
-----------------------------------------------------------------------------------
total drift: -0.001163 0.017737 0.023080
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.2486990093 eV
energy without entropy= -59.1709629756 energy(sigma->0) = -59.22278700
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.638 0.953 0.498 2.088
2 0.608 0.934 0.535 2.077
3 1.082 1.828 0.028 2.938
4 1.477 3.743 0.006 5.226
5 1.478 3.741 0.006 5.225
6 1.477 3.745 0.006 5.228
7 1.476 3.746 0.006 5.228
8 1.476 3.746 0.006 5.228
9 1.497 3.627 0.015 5.139
10 1.474 3.754 0.006 5.234
11 1.481 3.731 0.006 5.219
12 1.496 3.552 0.000 5.048
--------------------------------------------------
tot 15.66 37.10 1.12 53.88
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): 203.788
User time (sec): 202.504
System time (sec): 1.284
Elapsed time (sec): 204.347
Maximum memory used (kb): 921488.
Average memory used (kb): N/A
Minor page faults: 213069
Major page faults: 0
Voluntary context switches: 5624