./iterations/neb0_image06_iter15_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 23:42:03
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 0.311 0.771 0.531- 4 1.56 6 1.58 5 1.59 3 1.89
2 0.335 0.355 0.526- 10 1.57 8 1.60 7 1.67 11 1.80 12 2.06
3 0.404 0.608 0.520- 9 1.38 1 1.89
4 0.317 0.853 0.398- 1 1.56
5 0.385 0.848 0.649- 1 1.59
6 0.163 0.734 0.576- 1 1.58
7 0.213 0.436 0.605- 2 1.67
8 0.333 0.234 0.631- 2 1.60
9 0.528 0.656 0.482- 3 1.38
10 0.260 0.308 0.396- 2 1.57
11 0.437 0.448 0.410- 2 1.80
12 0.538 0.321 0.521- 2 2.06
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)
0.310503710 0.771137910 0.531312870
0.335357110 0.355226830 0.525784870
0.404225710 0.607602040 0.520496810
0.316860650 0.853134320 0.398372120
0.384890960 0.847990570 0.649158030
0.163090940 0.734417500 0.576466700
0.212936190 0.435522740 0.605131980
0.333128200 0.234139490 0.631021540
0.527632560 0.656164870 0.482193230
0.260437740 0.307987820 0.396376480
0.437229130 0.448362720 0.410221430
0.538110830 0.321064980 0.520734690
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)
0.31050371 0.77113791 0.53131287
0.33535711 0.35522683 0.52578487
0.40422571 0.60760204 0.52049681
0.31686065 0.85313432 0.39837212
0.38489096 0.84799057 0.64915803
0.16309094 0.73441750 0.57646670
0.21293619 0.43552274 0.60513198
0.33312820 0.23413949 0.63102154
0.52763256 0.65616487 0.48219323
0.26043774 0.30798782 0.39637648
0.43722913 0.44836272 0.41022143
0.53811083 0.32106498 0.52073469
position of ions in cartesian coordinates (Angst):
3.10503710 7.71137910 5.31312870
3.35357110 3.55226830 5.25784870
4.04225710 6.07602040 5.20496810
3.16860650 8.53134320 3.98372120
3.84890960 8.47990570 6.49158030
1.63090940 7.34417500 5.76466700
2.12936190 4.35522740 6.05131980
3.33128200 2.34139490 6.31021540
5.27632560 6.56164870 4.82193230
2.60437740 3.07987820 3.96376480
4.37229130 4.48362720 4.10221430
5.38110830 3.21064980 5.20734690
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2271
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.8007243E+03 (-0.2577293E+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 = 1819.01794346
-Hartree energ DENC = -7327.25606581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.93203409
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00018377
eigenvalues EBANDS = -438.78366562
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 800.72429854 eV
energy without entropy = 800.72411477 energy(sigma->0) = 800.72423729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6921454E+03 (-0.6743576E+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 = 1819.01794346
-Hartree energ DENC = -7327.25606581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.93203409
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00624601
eigenvalues EBANDS = -1130.93511273
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.57891368 eV
energy without entropy = 108.57266767 energy(sigma->0) = 108.57683168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1685367E+03 (-0.1678859E+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 = 1819.01794346
-Hartree energ DENC = -7327.25606581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.93203409
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00822212
eigenvalues EBANDS = -1299.47380218
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.95779966 eV
energy without entropy = -59.96602179 energy(sigma->0) = -59.96054037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4933751E+01 (-0.4906565E+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 = 1819.01794346
-Hartree energ DENC = -7327.25606581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.93203409
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01168899
eigenvalues EBANDS = -1304.41101967
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.89155029 eV
energy without entropy = -64.90323927 energy(sigma->0) = -64.89544662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.9593750E-01 (-0.9579022E-01)
number of electron 75.9999955 magnetization
augmentation part 12.0839737 magnetization
Broyden mixing:
rms(total) = 0.19571E+01 rms(broyden)= 0.19534E+01
rms(prec ) = 0.23874E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7327.25606581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.93203409
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159648
eigenvalues EBANDS = -1304.50686466
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.98748779 eV
energy without entropy = -64.99908427 energy(sigma->0) = -64.99135328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 811
total energy-change (2. order) : 0.3934724E+01 (-0.5557626E+01)
number of electron 75.9999918 magnetization
augmentation part 10.9245903 magnetization
Broyden mixing:
rms(total) = 0.18820E+01 rms(broyden)= 0.18752E+01
rms(prec ) = 0.24200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5264
0.5264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7430.96452219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.77434921
PAW double counting = 6406.54230485 -6421.45207759
entropy T*S EENTRO = 0.01159689
eigenvalues EBANDS = -1200.71486229
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.05276387 eV
energy without entropy = -61.06436076 energy(sigma->0) = -61.05662950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1072349E+01 (-0.5393495E+01)
number of electron 75.9999965 magnetization
augmentation part 11.2856056 magnetization
Broyden mixing:
rms(total) = 0.93583E+00 rms(broyden)= 0.92707E+00
rms(prec ) = 0.11891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8397
1.3174 0.3620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7425.62874263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.49633798
PAW double counting = 6842.43532581 -6856.22854556
entropy T*S EENTRO = 0.01159668
eigenvalues EBANDS = -1205.81683407
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.98041454 eV
energy without entropy = -59.99201122 energy(sigma->0) = -59.98428010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 961
total energy-change (2. order) : 0.9627858E+00 (-0.1454581E+00)
number of electron 75.9999960 magnetization
augmentation part 11.1839907 magnetization
Broyden mixing:
rms(total) = 0.51476E+00 rms(broyden)= 0.51423E+00
rms(prec ) = 0.69744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1145
0.3831 1.0577 1.9025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7436.06633403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19026269
PAW double counting = 7739.32933525 -7752.35360483
entropy T*S EENTRO = 0.01161146
eigenvalues EBANDS = -1195.87934650
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.01762870 eV
energy without entropy = -59.02924016 energy(sigma->0) = -59.02149919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.5541632E-01 (-0.6890548E+00)
number of electron 75.9999927 magnetization
augmentation part 10.9914861 magnetization
Broyden mixing:
rms(total) = 0.10767E+01 rms(broyden)= 0.10698E+01
rms(prec ) = 0.14888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9511
1.8593 1.0527 0.4462 0.4462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7439.70294953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.53823129
PAW double counting = 8438.87130717 -8450.97758119
entropy T*S EENTRO = 0.03071959
eigenvalues EBANDS = -1193.58321961
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.07304503 eV
energy without entropy = -59.10376462 energy(sigma->0) = -59.08328489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) : 0.3363487E+00 (-0.1125118E+01)
number of electron 75.9999957 magnetization
augmentation part 11.1782546 magnetization
Broyden mixing:
rms(total) = 0.32320E+00 rms(broyden)= 0.30851E+00
rms(prec ) = 0.45706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0658
2.1099 1.3815 1.0735 0.3819 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7440.15140950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57744325
PAW double counting = 8421.81108687 -8433.89206050
entropy T*S EENTRO = 0.01659340
eigenvalues EBANDS = -1192.84879714
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.73669637 eV
energy without entropy = -58.75328977 energy(sigma->0) = -58.74222750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.7443717E-01 (-0.8848509E-02)
number of electron 75.9999958 magnetization
augmentation part 11.1726601 magnetization
Broyden mixing:
rms(total) = 0.33279E+00 rms(broyden)= 0.33223E+00
rms(prec ) = 0.48113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0847
1.9986 1.9986 0.9704 0.7437 0.3984 0.3984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7442.05823316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64311891
PAW double counting = 8490.00353622 -8501.95262998
entropy T*S EENTRO = 0.02010584
eigenvalues EBANDS = -1191.21747862
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.81113354 eV
energy without entropy = -58.83123938 energy(sigma->0) = -58.81783549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.1050171E+00 (-0.1618467E-01)
number of electron 75.9999954 magnetization
augmentation part 11.1453581 magnetization
Broyden mixing:
rms(total) = 0.17927E+00 rms(broyden)= 0.17903E+00
rms(prec ) = 0.25402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0080
2.0962 2.0962 0.9259 0.7250 0.4086 0.4086 0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7442.25834035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66977374
PAW double counting = 8471.44479731 -8483.34258892
entropy T*S EENTRO = 0.02539592
eigenvalues EBANDS = -1190.99560139
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.70611644 eV
energy without entropy = -58.73151235 energy(sigma->0) = -58.71458174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 851
total energy-change (2. order) : 0.1690203E-02 (-0.2161180E-02)
number of electron 75.9999953 magnetization
augmentation part 11.1411308 magnetization
Broyden mixing:
rms(total) = 0.13209E+00 rms(broyden)= 0.13198E+00
rms(prec ) = 0.18806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0184
2.4516 1.9439 1.0124 0.7754 0.3950 0.3950 0.5870 0.5870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7442.13780032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66320537
PAW double counting = 8467.89250861 -8479.76670596
entropy T*S EENTRO = 0.02600304
eigenvalues EBANDS = -1191.13208422
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.70442623 eV
energy without entropy = -58.73042927 energy(sigma->0) = -58.71309391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.3209716E-02 (-0.2469236E-02)
number of electron 75.9999952 magnetization
augmentation part 11.1320112 magnetization
Broyden mixing:
rms(total) = 0.85762E-01 rms(broyden)= 0.85514E-01
rms(prec ) = 0.12142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9881
2.5514 1.9632 1.0149 0.7456 0.7456 0.7954 0.3961 0.3961 0.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7442.39333328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67851207
PAW double counting = 8469.22150010 -8481.08189340
entropy T*S EENTRO = 0.02486429
eigenvalues EBANDS = -1190.90131354
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.70121652 eV
energy without entropy = -58.72608080 energy(sigma->0) = -58.70950461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1064484E-02 (-0.6006098E-03)
number of electron 75.9999951 magnetization
augmentation part 11.1300338 magnetization
Broyden mixing:
rms(total) = 0.58777E-01 rms(broyden)= 0.58681E-01
rms(prec ) = 0.85659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
2.4237 2.4237 1.5106 1.0730 1.0730 0.7774 0.7774 0.3952 0.3952 0.4894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7442.27295529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67561382
PAW double counting = 8462.03262285 -8473.87926134
entropy T*S EENTRO = 0.02465791
eigenvalues EBANDS = -1191.03340619
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.70228100 eV
energy without entropy = -58.72693891 energy(sigma->0) = -58.71050030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) :-0.2101798E-02 (-0.3827476E-02)
number of electron 75.9999950 magnetization
augmentation part 11.1239784 magnetization
Broyden mixing:
rms(total) = 0.25188E-01 rms(broyden)= 0.24088E-01
rms(prec ) = 0.30219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0687
2.4570 2.4570 1.2570 1.2570 1.1253 0.8051 0.8051 0.3952 0.3952 0.4910
0.3110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7441.80170116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65646035
PAW double counting = 8448.82235830 -8460.66278809
entropy T*S EENTRO = 0.02652583
eigenvalues EBANDS = -1191.49568527
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.70438280 eV
energy without entropy = -58.73090862 energy(sigma->0) = -58.71322474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2840809E-02 (-0.7953645E-03)
number of electron 75.9999950 magnetization
augmentation part 11.1209186 magnetization
Broyden mixing:
rms(total) = 0.39013E-01 rms(broyden)= 0.38775E-01
rms(prec ) = 0.48589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
1.8548 1.8548 2.4459 2.1122 1.1306 1.1306 0.7963 0.7963 0.8885 0.3953
0.3953 0.4874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7441.68770055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64876477
PAW double counting = 8444.95485409 -8456.79630798
entropy T*S EENTRO = 0.02925739
eigenvalues EBANDS = -1191.60653858
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.70722361 eV
energy without entropy = -58.73648100 energy(sigma->0) = -58.71697607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.4262052E-03 (-0.2103646E-03)
number of electron 75.9999950 magnetization
augmentation part 11.1191565 magnetization
Broyden mixing:
rms(total) = 0.43955E-01 rms(broyden)= 0.43891E-01
rms(prec ) = 0.57671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2936
2.9547 2.9547 2.4089 1.4133 1.3048 1.3048 0.8056 0.8056 0.9360 0.3953
0.3953 0.6568 0.4806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7441.62139499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64430479
PAW double counting = 8446.26882529 -8458.10937115
entropy T*S EENTRO = 0.03196593
eigenvalues EBANDS = -1191.67242694
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.70764981 eV
energy without entropy = -58.73961574 energy(sigma->0) = -58.71830512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.2143650E-02 (-0.2909419E-03)
number of electron 75.9999950 magnetization
augmentation part 11.1222362 magnetization
Broyden mixing:
rms(total) = 0.18223E-01 rms(broyden)= 0.18160E-01
rms(prec ) = 0.23432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
3.4898 2.3181 2.3181 1.5357 1.5357 1.1709 1.1709 0.7768 0.7768 0.8014
0.8014 0.3953 0.3953 0.4834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7441.41784433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63307386
PAW double counting = 8449.87842572 -8461.72166456
entropy T*S EENTRO = 0.03424419
eigenvalues EBANDS = -1191.86647560
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.70979346 eV
energy without entropy = -58.74403765 energy(sigma->0) = -58.72120819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.9449491E-05 (-0.1327273E-03)
number of electron 75.9999951 magnetization
augmentation part 11.1233558 magnetization
Broyden mixing:
rms(total) = 0.10234E-01 rms(broyden)= 0.10135E-01
rms(prec ) = 0.12075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
3.4778 2.1879 2.1879 1.8147 1.8147 1.1237 1.1237 0.7766 0.7766 0.7530
0.7530 0.3953 0.3953 0.4766 0.5019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7441.44024779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63485543
PAW double counting = 8450.02334779 -8461.86754227
entropy T*S EENTRO = 0.03188112
eigenvalues EBANDS = -1191.84254444
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.70980291 eV
energy without entropy = -58.74168403 energy(sigma->0) = -58.72042995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 851
total energy-change (2. order) : 0.1650307E-04 (-0.1125513E-04)
number of electron 75.9999951 magnetization
augmentation part 11.1233640 magnetization
Broyden mixing:
rms(total) = 0.68945E-02 rms(broyden)= 0.68841E-02
rms(prec ) = 0.84586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
4.3019 2.3257 2.3257 1.8037 1.8037 1.1887 1.1887 0.8643 0.8643 0.7990
0.7990 0.7664 0.7664 0.3953 0.3953 0.4831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7441.45564597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63610439
PAW double counting = 8450.58656267 -8462.43144555
entropy T*S EENTRO = 0.03114827
eigenvalues EBANDS = -1191.82695745
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.70978641 eV
energy without entropy = -58.74093467 energy(sigma->0) = -58.72016916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.5331836E-03 (-0.9822064E-05)
number of electron 75.9999951 magnetization
augmentation part 11.1232011 magnetization
Broyden mixing:
rms(total) = 0.42923E-02 rms(broyden)= 0.42902E-02
rms(prec ) = 0.54460E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
4.9494 2.6734 1.8561 1.8561 1.9713 1.4791 1.4791 1.1130 0.7919 0.7919
0.3953 0.3953 0.7418 0.7418 0.8356 0.7594 0.4832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7441.43164744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63556704
PAW double counting = 8452.27408622 -8464.12156106
entropy T*S EENTRO = 0.03054874
eigenvalues EBANDS = -1191.84776034
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.71031959 eV
energy without entropy = -58.74086834 energy(sigma->0) = -58.72050251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.3109333E-03 (-0.1169809E-04)
number of electron 75.9999951 magnetization
augmentation part 11.1237608 magnetization
Broyden mixing:
rms(total) = 0.26406E-02 rms(broyden)= 0.26197E-02
rms(prec ) = 0.33252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
5.8535 2.6489 1.8175 1.8175 2.0682 2.0682 1.5001 1.0163 1.0163 0.3953
0.3953 0.7872 0.7872 0.7835 0.7835 0.8431 0.4831 0.7129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7441.40152886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63415934
PAW double counting = 8453.01574154 -8464.86335991
entropy T*S EENTRO = 0.02948345
eigenvalues EBANDS = -1191.87557334
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.71063052 eV
energy without entropy = -58.74011398 energy(sigma->0) = -58.72045834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1714014E-03 (-0.4468898E-05)
number of electron 75.9999951 magnetization
augmentation part 11.1234064 magnetization
Broyden mixing:
rms(total) = 0.11004E-02 rms(broyden)= 0.10878E-02
rms(prec ) = 0.13927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
6.4624 2.4579 2.2421 2.2421 1.8150 1.8150 1.6432 1.1087 1.1087 0.3953
0.3953 0.7858 0.7858 0.7870 0.7870 0.9225 0.7714 0.7714 0.4831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7441.41851441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63526847
PAW double counting = 8453.53814880 -8465.38641638
entropy T*S EENTRO = 0.02925571
eigenvalues EBANDS = -1191.85899137
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.71080193 eV
energy without entropy = -58.74005764 energy(sigma->0) = -58.72055383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.6873314E-04 (-0.6609475E-06)
number of electron 75.9999951 magnetization
augmentation part 11.1234128 magnetization
Broyden mixing:
rms(total) = 0.80616E-03 rms(broyden)= 0.80483E-03
rms(prec ) = 0.10937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5255
7.1082 2.6844 2.6844 1.8339 1.8339 2.0299 1.5756 1.5756 1.2471 0.3953
0.3953 0.9515 0.9515 0.7881 0.7881 0.7873 0.7873 0.8655 0.4831 0.7445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7441.41465763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63520237
PAW double counting = 8453.43042355 -8465.27840237
entropy T*S EENTRO = 0.02922134
eigenvalues EBANDS = -1191.86310516
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.71087066 eV
energy without entropy = -58.74009199 energy(sigma->0) = -58.72061110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.5749172E-04 (-0.5803351E-06)
number of electron 75.9999951 magnetization
augmentation part 11.1233008 magnetization
Broyden mixing:
rms(total) = 0.11171E-02 rms(broyden)= 0.11150E-02
rms(prec ) = 0.15527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5921
7.7503 3.2267 2.3623 2.2798 2.2798 1.8179 1.8179 1.7112 1.1453 1.1453
0.3953 0.3953 0.7877 0.7877 0.7818 0.7818 0.4831 0.9457 0.9457 0.8359
0.7577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7441.41653920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63544502
PAW double counting = 8453.55517194 -8465.40327424
entropy T*S EENTRO = 0.02923767
eigenvalues EBANDS = -1191.86141658
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.71092815 eV
energy without entropy = -58.74016582 energy(sigma->0) = -58.72067404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1949152E-04 (-0.1732397E-05)
number of electron 75.9999951 magnetization
augmentation part 11.1235788 magnetization
Broyden mixing:
rms(total) = 0.74965E-03 rms(broyden)= 0.73255E-03
rms(prec ) = 0.98372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5874
7.8091 4.0085 1.8251 1.8251 2.2875 2.0118 2.0118 2.0025 1.2290 1.2290
0.3953 0.3953 0.7881 0.7881 0.7840 0.7840 0.4831 0.9113 0.9113 0.9042
0.8067 0.7320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7441.41212038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63516406
PAW double counting = 8453.42847716 -8465.27646745
entropy T*S EENTRO = 0.02909675
eigenvalues EBANDS = -1191.86554503
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.71094764 eV
energy without entropy = -58.74004439 energy(sigma->0) = -58.72064656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 574
total energy-change (2. order) :-0.1038794E-04 (-0.1216988E-06)
number of electron 75.9999951 magnetization
augmentation part 11.1235274 magnetization
Broyden mixing:
rms(total) = 0.30750E-03 rms(broyden)= 0.30741E-03
rms(prec ) = 0.42158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6233
8.1063 4.1423 2.4273 2.4273 1.8221 1.8221 1.8947 1.8947 1.8631 0.3953
0.3953 1.0936 1.0936 0.7877 0.7877 0.7827 0.7827 0.9820 0.9820 0.4831
0.8197 0.8197 0.7312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7441.41208609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63520204
PAW double counting = 8453.38088895 -8465.22886166
entropy T*S EENTRO = 0.02908828
eigenvalues EBANDS = -1191.86563680
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.71095803 eV
energy without entropy = -58.74004631 energy(sigma->0) = -58.72065412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.4393561E-05 (-0.1115515E-06)
number of electron 75.9999951 magnetization
augmentation part 11.1235274 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1819.01794346
-Hartree energ DENC = -7441.41156476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63523797
PAW double counting = 8453.35087212 -8465.19880243
entropy T*S EENTRO = 0.02913554
eigenvalues EBANDS = -1191.86628812
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.71096242 eV
energy without entropy = -58.74009797 energy(sigma->0) = -58.72067427
--------------------------------------------------------------------------------------------------------
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 -96.7335 2 -96.0470 3 -77.4617 4 -86.7328 5 -86.5666
6 -86.4732 7 -84.9532 8 -84.7602 9 -88.1925 10 -84.9893
11 -86.3677 12 -84.0122
E-fermi : -7.1687 XC(G=0): -2.1836 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.8804 2.00000
2 -31.2392 2.00000
3 -30.6263 2.00000
4 -30.4447 2.00000
5 -30.2548 2.00000
6 -29.4127 2.00000
7 -28.9124 2.00000
8 -28.5747 2.00000
9 -26.9422 2.00000
10 -20.8900 2.00000
11 -15.1535 2.00000
12 -14.0552 2.00000
13 -13.7401 2.00000
14 -13.6375 2.00000
15 -13.0277 2.00000
16 -12.7382 2.00000
17 -12.6434 2.00000
18 -12.0701 2.00000
19 -11.6792 2.00000
20 -11.5317 2.00000
21 -11.4405 2.00000
22 -11.3702 2.00000
23 -11.3570 2.00000
24 -10.9959 2.00000
25 -10.9106 2.00000
26 -10.8184 2.00000
27 -10.6131 2.00000
28 -10.3846 2.00000
29 -10.0732 2.00000
30 -9.9128 2.00000
31 -9.6707 2.00000
32 -9.1184 2.00000
33 -8.8562 2.00000
34 -8.6368 2.00000
35 -8.1980 2.00000
36 -8.1001 2.00000
37 -7.6312 2.00513
38 -7.3464 2.01872
39 -6.8008 -0.02592
40 -2.0146 -0.00000
41 -1.5188 0.00000
42 -0.7601 0.00000
43 0.7188 0.00000
44 0.9039 0.00000
45 1.2491 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.8816 2.00000
2 -31.2407 2.00000
3 -30.6278 2.00000
4 -30.4458 2.00000
5 -30.2561 2.00000
6 -29.4136 2.00000
7 -28.9140 2.00000
8 -28.5764 2.00000
9 -26.9435 2.00000
10 -20.8903 2.00000
11 -15.1541 2.00000
12 -14.0561 2.00000
13 -13.7410 2.00000
14 -13.6382 2.00000
15 -13.0287 2.00000
16 -12.7391 2.00000
17 -12.6447 2.00000
18 -12.0716 2.00000
19 -11.6798 2.00000
20 -11.5331 2.00000
21 -11.4421 2.00000
22 -11.3713 2.00000
23 -11.3584 2.00000
24 -10.9971 2.00000
25 -10.9121 2.00000
26 -10.8196 2.00000
27 -10.6146 2.00000
28 -10.3863 2.00000
29 -10.0744 2.00000
30 -9.9141 2.00000
31 -9.6719 2.00000
32 -9.1197 2.00000
33 -8.8578 2.00000
34 -8.6382 2.00000
35 -8.1998 2.00000
36 -8.1017 2.00000
37 -7.6328 2.00497
38 -7.3486 2.02256
39 -6.8028 -0.02665
40 -2.0211 -0.00000
41 -1.5070 0.00000
42 -0.7549 0.00000
43 0.7784 0.00000
44 0.8583 0.00000
45 1.0865 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.8817 2.00000
2 -31.2407 2.00000
3 -30.6278 2.00000
4 -30.4459 2.00000
5 -30.2560 2.00000
6 -29.4137 2.00000
7 -28.9140 2.00000
8 -28.5763 2.00000
9 -26.9436 2.00000
10 -20.8903 2.00000
11 -15.1541 2.00000
12 -14.0569 2.00000
13 -13.7399 2.00000
14 -13.6392 2.00000
15 -13.0299 2.00000
16 -12.7388 2.00000
17 -12.6436 2.00000
18 -12.0673 2.00000
19 -11.6755 2.00000
20 -11.5467 2.00000
21 -11.4398 2.00000
22 -11.3668 2.00000
23 -11.3583 2.00000
24 -10.9957 2.00000
25 -10.9102 2.00000
26 -10.8250 2.00000
27 -10.6134 2.00000
28 -10.3862 2.00000
29 -10.0753 2.00000
30 -9.9161 2.00000
31 -9.6723 2.00000
32 -9.1177 2.00000
33 -8.8576 2.00000
34 -8.6384 2.00000
35 -8.1997 2.00000
36 -8.1007 2.00000
37 -7.6338 2.00487
38 -7.3483 2.02204
39 -6.8037 -0.02698
40 -2.0009 -0.00000
41 -1.4385 0.00000
42 -0.9143 0.00000
43 0.7925 0.00000
44 0.9597 0.00000
45 1.2112 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.8817 2.00000
2 -31.2404 2.00000
3 -30.6279 2.00000
4 -30.4460 2.00000
5 -30.2561 2.00000
6 -29.4138 2.00000
7 -28.9140 2.00000
8 -28.5762 2.00000
9 -26.9436 2.00000
10 -20.8903 2.00000
11 -15.1543 2.00000
12 -14.0561 2.00000
13 -13.7411 2.00000
14 -13.6381 2.00000
15 -13.0288 2.00000
16 -12.7393 2.00000
17 -12.6449 2.00000
18 -12.0713 2.00000
19 -11.6801 2.00000
20 -11.5327 2.00000
21 -11.4418 2.00000
22 -11.3717 2.00000
23 -11.3581 2.00000
24 -10.9968 2.00000
25 -10.9120 2.00000
26 -10.8197 2.00000
27 -10.6149 2.00000
28 -10.3863 2.00000
29 -10.0746 2.00000
30 -9.9140 2.00000
31 -9.6720 2.00000
32 -9.1197 2.00000
33 -8.8582 2.00000
34 -8.6382 2.00000
35 -8.1996 2.00000
36 -8.1017 2.00000
37 -7.6325 2.00500
38 -7.3484 2.02230
39 -6.8028 -0.02665
40 -2.0142 -0.00000
41 -1.5104 0.00000
42 -0.7446 0.00000
43 0.5342 0.00000
44 0.9528 0.00000
45 1.2907 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.8816 2.00000
2 -31.2405 2.00000
3 -30.6276 2.00000
4 -30.4460 2.00000
5 -30.2559 2.00000
6 -29.4138 2.00000
7 -28.9138 2.00000
8 -28.5762 2.00000
9 -26.9434 2.00000
10 -20.8903 2.00000
11 -15.1542 2.00000
12 -14.0568 2.00000
13 -13.7400 2.00000
14 -13.6390 2.00000
15 -13.0297 2.00000
16 -12.7388 2.00000
17 -12.6436 2.00000
18 -12.0673 2.00000
19 -11.6753 2.00000
20 -11.5467 2.00000
21 -11.4397 2.00000
22 -11.3663 2.00000
23 -11.3582 2.00000
24 -10.9957 2.00000
25 -10.9098 2.00000
26 -10.8252 2.00000
27 -10.6134 2.00000
28 -10.3863 2.00000
29 -10.0751 2.00000
30 -9.9161 2.00000
31 -9.6722 2.00000
32 -9.1179 2.00000
33 -8.8573 2.00000
34 -8.6382 2.00000
35 -8.1997 2.00000
36 -8.1007 2.00000
37 -7.6337 2.00488
38 -7.3486 2.02265
39 -6.8034 -0.02687
40 -2.0050 -0.00000
41 -1.4280 0.00000
42 -0.8985 0.00000
43 0.8508 0.00000
44 1.0032 0.00000
45 1.1535 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.8816 2.00000
2 -31.2407 2.00000
3 -30.6275 2.00000
4 -30.4460 2.00000
5 -30.2560 2.00000
6 -29.4136 2.00000
7 -28.9139 2.00000
8 -28.5762 2.00000
9 -26.9435 2.00000
10 -20.8903 2.00000
11 -15.1541 2.00000
12 -14.0570 2.00000
13 -13.7398 2.00000
14 -13.6391 2.00000
15 -13.0298 2.00000
16 -12.7386 2.00000
17 -12.6435 2.00000
18 -12.0674 2.00000
19 -11.6754 2.00000
20 -11.5466 2.00000
21 -11.4401 2.00000
22 -11.3669 2.00000
23 -11.3582 2.00000
24 -10.9955 2.00000
25 -10.9097 2.00000
26 -10.8253 2.00000
27 -10.6135 2.00000
28 -10.3860 2.00000
29 -10.0753 2.00000
30 -9.9160 2.00000
31 -9.6725 2.00000
32 -9.1178 2.00000
33 -8.8577 2.00000
34 -8.6378 2.00000
35 -8.1993 2.00000
36 -8.1008 2.00000
37 -7.6341 2.00484
38 -7.3483 2.02218
39 -6.8025 -0.02653
40 -1.9994 -0.00000
41 -1.4311 0.00000
42 -0.8918 0.00000
43 0.6628 0.00000
44 1.0484 0.00000
45 1.2438 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.8816 2.00000
2 -31.2406 2.00000
3 -30.6278 2.00000
4 -30.4457 2.00000
5 -30.2559 2.00000
6 -29.4139 2.00000
7 -28.9137 2.00000
8 -28.5763 2.00000
9 -26.9434 2.00000
10 -20.8902 2.00000
11 -15.1541 2.00000
12 -14.0560 2.00000
13 -13.7410 2.00000
14 -13.6381 2.00000
15 -13.0288 2.00000
16 -12.7392 2.00000
17 -12.6448 2.00000
18 -12.0714 2.00000
19 -11.6799 2.00000
20 -11.5330 2.00000
21 -11.4421 2.00000
22 -11.3711 2.00000
23 -11.3581 2.00000
24 -10.9972 2.00000
25 -10.9120 2.00000
26 -10.8198 2.00000
27 -10.6147 2.00000
28 -10.3862 2.00000
29 -10.0741 2.00000
30 -9.9141 2.00000
31 -9.6718 2.00000
32 -9.1198 2.00000
33 -8.8578 2.00000
34 -8.6380 2.00000
35 -8.1998 2.00000
36 -8.1017 2.00000
37 -7.6326 2.00499
38 -7.3483 2.02204
39 -6.8026 -0.02658
40 -2.0185 -0.00000
41 -1.4973 0.00000
42 -0.7398 0.00000
43 0.6360 0.00000
44 0.9342 0.00000
45 1.1617 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.8806 2.00000
2 -31.2397 2.00000
3 -30.6266 2.00000
4 -30.4447 2.00000
5 -30.2549 2.00000
6 -29.4128 2.00000
7 -28.9127 2.00000
8 -28.5750 2.00000
9 -26.9423 2.00000
10 -20.8899 2.00000
11 -15.1535 2.00000
12 -14.0564 2.00000
13 -13.7392 2.00000
14 -13.6384 2.00000
15 -13.0290 2.00000
16 -12.7380 2.00000
17 -12.6425 2.00000
18 -12.0667 2.00000
19 -11.6744 2.00000
20 -11.5456 2.00000
21 -11.4389 2.00000
22 -11.3657 2.00000
23 -11.3574 2.00000
24 -10.9949 2.00000
25 -10.9088 2.00000
26 -10.8241 2.00000
27 -10.6123 2.00000
28 -10.3850 2.00000
29 -10.0738 2.00000
30 -9.9154 2.00000
31 -9.6714 2.00000
32 -9.1168 2.00000
33 -8.8564 2.00000
34 -8.6369 2.00000
35 -8.1983 2.00000
36 -8.0995 2.00000
37 -7.6325 2.00500
38 -7.3472 2.02021
39 -6.8016 -0.02621
40 -2.0016 -0.00000
41 -1.4197 0.00000
42 -0.8774 0.00000
43 0.7357 0.00000
44 1.0916 0.00000
45 1.2188 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
19.963 27.862 0.002 -0.001 0.001 0.005 -0.001 0.002
27.862 38.891 0.003 -0.001 0.002 0.006 -0.001 0.003
0.002 0.003 4.393 -0.002 0.001 8.199 -0.003 0.002
-0.001 -0.001 -0.002 4.396 0.000 -0.003 8.205 0.001
0.001 0.002 0.001 0.000 4.396 0.002 0.001 8.203
0.005 0.006 8.199 -0.003 0.002 15.310 -0.005 0.004
-0.001 -0.001 -0.003 8.205 0.001 -0.005 15.321 0.001
0.002 0.003 0.002 0.001 8.203 0.004 0.001 15.319
total augmentation occupancy for first ion, spin component: 1
12.401 -6.733 1.553 0.117 -0.756 -0.626 -0.041 0.305
-6.733 3.913 -1.028 -0.086 0.502 0.389 0.024 -0.189
1.553 -1.028 4.781 -0.591 0.934 -1.518 0.242 -0.394
0.117 -0.086 -0.591 6.514 0.069 0.243 -2.245 -0.032
-0.756 0.502 0.934 0.069 5.733 -0.394 -0.032 -1.926
-0.626 0.389 -1.518 0.243 -0.394 0.515 -0.097 0.160
-0.041 0.024 0.242 -2.245 -0.032 -0.097 0.810 0.013
0.305 -0.189 -0.394 -0.032 -1.926 0.160 0.013 0.682
------------------------ 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 51.65292 3019.64672 -1252.28652 64.06326 -108.60574 -344.13627
Hartree 1891.46829 4773.57846 776.36107 -1.33449 -40.11184 -242.40577
E(xc) -406.62568 -407.10887 -407.71755 0.19579 -0.13891 -0.40173
Local -3014.47598 -8899.01932 -612.45443 -47.88862 145.11762 574.75404
n-local -306.31281 -309.30576 -301.47759 0.54367 0.05309 -0.50330
augment 148.84340 153.09377 150.35363 -1.13173 1.02021 1.61023
Kinetic 1598.94539 1640.75693 1616.08074 -13.50664 1.75000 15.27379
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.4258404 -8.2794429 -11.0620099 0.9412383 -0.9155821 4.1910028
in kB -26.3171091 -13.2651358 -17.7233014 1.5080307 -1.4669249 6.7147296
external PRESSURE = -19.1018488 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
-----------------------------------------------------------------------------------------------
0.309E+02 -.239E+02 0.200E+01 -.317E+02 0.246E+02 -.212E+01 0.402E+00 -.121E+01 0.627E+00 -.405E-03 0.605E-03 0.586E-04
-.185E+02 0.213E+02 -.473E+02 0.820E+01 -.297E+02 0.460E+02 0.113E+02 0.773E+01 0.185E+01 0.103E-02 -.377E-03 -.400E-03
0.731E+02 -.334E+00 -.861E+02 -.879E+02 -.227E+02 0.105E+03 0.152E+02 0.243E+02 -.179E+02 0.337E-04 -.161E-02 0.505E-03
0.440E+02 -.195E+03 0.332E+03 -.419E+02 0.223E+03 -.377E+03 -.211E+01 -.281E+02 0.445E+02 -.374E-04 0.676E-03 -.196E-03
-.131E+03 -.187E+03 -.312E+03 0.154E+03 0.212E+03 0.350E+03 -.232E+02 -.253E+02 -.377E+02 -.834E-04 0.120E-02 0.418E-03
0.381E+03 -.392E+02 -.107E+03 -.429E+03 0.270E+02 0.122E+03 0.478E+02 0.123E+02 -.152E+02 -.361E-03 0.110E-03 0.902E-04
0.332E+03 -.488E+02 -.235E+03 -.364E+03 0.653E+02 0.256E+03 0.342E+02 -.160E+02 -.216E+02 0.274E-03 -.756E-03 -.139E-03
0.281E+02 0.268E+03 -.299E+03 -.290E+02 -.303E+03 0.330E+03 0.132E+01 0.349E+02 -.309E+02 0.109E-02 0.369E-03 -.453E-03
-.465E+03 -.166E+03 0.925E+02 0.512E+03 0.178E+03 -.106E+03 -.464E+02 -.128E+02 0.141E+02 0.208E-02 -.306E-03 -.653E-03
0.260E+03 0.189E+03 0.352E+03 -.284E+03 -.204E+03 -.394E+03 0.235E+02 0.138E+02 0.409E+02 0.114E-02 0.180E-03 0.180E-03
-.151E+03 -.134E+02 0.380E+03 0.171E+03 0.236E+02 -.397E+03 -.213E+02 -.849E+01 0.177E+02 0.899E-03 -.466E-02 -.149E-02
-.404E+03 0.190E+03 -.689E+02 0.423E+03 -.195E+03 0.687E+02 -.205E+02 0.341E+01 0.101E+01 -.497E-03 0.290E-03 -.745E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.443E+01 0.252E+01 -.568E-13 0.000E+00 0.853E-13 0.202E+02 0.443E+01 -.251E+01 0.517E-02 -.428E-02 -.282E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.10504 7.71138 5.31313 -0.358987 -0.564545 0.508532
3.35357 3.55227 5.25785 1.088861 -0.706898 0.560140
4.04226 6.07602 5.20497 0.424066 1.238438 0.614711
3.16861 8.53134 3.98372 -0.010706 0.166837 -0.392535
3.84891 8.47991 6.49158 -0.111447 -0.342074 -0.362839
1.63091 7.34417 5.76467 0.333740 0.114067 -0.239586
2.12936 4.35523 6.05132 1.710097 0.512296 -0.917969
3.33128 2.34139 6.31022 0.388692 -0.176713 -0.065833
5.27633 6.56165 4.82193 -0.016374 -0.039079 0.249801
2.60438 3.07988 3.96376 -0.832299 -1.045327 -0.744245
4.37229 4.48363 4.10221 -1.258140 1.618657 -0.009218
5.38111 3.21065 5.20735 -1.357504 -0.775659 0.799040
-----------------------------------------------------------------------------------
total drift: 0.015242 -0.006990 0.000164
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.7109624236 eV
energy without entropy= -58.7400979653 energy(sigma->0) = -58.72067427
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.633 0.925 0.478 2.036
2 0.586 0.830 0.447 1.863
3 1.093 1.772 0.026 2.891
4 1.477 3.747 0.007 5.231
5 1.478 3.733 0.006 5.218
6 1.478 3.738 0.006 5.222
7 1.477 3.723 0.005 5.205
8 1.475 3.746 0.006 5.228
9 1.497 3.629 0.014 5.140
10 1.474 3.767 0.006 5.248
11 1.504 3.633 0.005 5.141
12 1.491 3.621 0.002 5.114
--------------------------------------------------
tot 15.66 36.86 1.01 53.53
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 201.090
User time (sec): 200.038
System time (sec): 1.052
Elapsed time (sec): 201.242
Maximum memory used (kb): 913204.
Average memory used (kb): N/A
Minor page faults: 211624
Major page faults: 0
Voluntary context switches: 2850