./iterations/neb0_image04_iter79_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 03:27:17
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.299 0.756 0.541- 6 1.57 5 1.58 4 1.58 3 1.84
2 0.318 0.396 0.512- 8 1.58 10 1.60 7 1.65 11 1.66 3 2.08
3 0.383 0.593 0.530- 9 1.37 1 1.84 2 2.08
4 0.318 0.824 0.399- 1 1.58
5 0.379 0.833 0.653- 1 1.58
6 0.147 0.742 0.577- 1 1.57
7 0.199 0.476 0.592- 2 1.65
8 0.365 0.295 0.624- 2 1.58
9 0.515 0.625 0.509- 3 1.37
10 0.224 0.329 0.400- 2 1.60
11 0.451 0.401 0.412- 2 1.66
12 0.626 0.302 0.498-
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)
0.299300850 0.756151170 0.540666670
0.318135420 0.396199340 0.511895160
0.383392240 0.592949980 0.529749140
0.317693370 0.824134210 0.399089020
0.379407630 0.832913260 0.653092920
0.146788860 0.742293200 0.576951680
0.198835910 0.476195460 0.592179270
0.365152890 0.294847890 0.624151090
0.514972820 0.624685960 0.508688350
0.224387210 0.329348830 0.400134310
0.450780940 0.400669810 0.412298470
0.625555590 0.302362720 0.498374650
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)
0.29930085 0.75615117 0.54066667
0.31813542 0.39619934 0.51189516
0.38339224 0.59294998 0.52974914
0.31769337 0.82413421 0.39908902
0.37940763 0.83291326 0.65309292
0.14678886 0.74229320 0.57695168
0.19883591 0.47619546 0.59217927
0.36515289 0.29484789 0.62415109
0.51497282 0.62468596 0.50868835
0.22438721 0.32934883 0.40013431
0.45078094 0.40066981 0.41229847
0.62555559 0.30236272 0.49837465
position of ions in cartesian coordinates (Angst):
2.99300850 7.56151170 5.40666670
3.18135420 3.96199340 5.11895160
3.83392240 5.92949980 5.29749140
3.17693370 8.24134210 3.99089020
3.79407630 8.32913260 6.53092920
1.46788860 7.42293200 5.76951680
1.98835910 4.76195460 5.92179270
3.65152890 2.94847890 6.24151090
5.14972820 6.24685960 5.08688350
2.24387210 3.29348830 4.00134310
4.50780940 4.00669810 4.12298470
6.25555590 3.02362720 4.98374650
--------------------------------------------------------------------------------------------------------
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 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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 2279
Maximum index for augmentation-charges 4064 (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) : 0.7943099E+03 (-0.2588488E+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 = 1717.50547650
-Hartree energ DENC = -7220.77230775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02694897
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00586810
eigenvalues EBANDS = -450.25818770
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.30993058 eV
energy without entropy = 794.31579868 energy(sigma->0) = 794.31188661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.6911590E+03 (-0.6718147E+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 = 1717.50547650
-Hartree energ DENC = -7220.77230775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02694897
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01128211
eigenvalues EBANDS = -1141.41175681
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.15094746 eV
energy without entropy = 103.16222956 energy(sigma->0) = 103.15470816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 810
total energy-change (2. order) :-0.1642116E+03 (-0.1634969E+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 = 1717.50547650
-Hartree energ DENC = -7220.77230775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02694897
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -1305.63606535
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.06062949 eV
energy without entropy = -61.06207897 energy(sigma->0) = -61.06111265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.4775766E+01 (-0.4761820E+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 = 1717.50547650
-Hartree energ DENC = -7220.77230775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02694897
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01161129
eigenvalues EBANDS = -1310.42199312
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.83639545 eV
energy without entropy = -65.84800674 energy(sigma->0) = -65.84026588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) :-0.7702287E-01 (-0.7691669E-01)
number of electron 75.9999912 magnetization
augmentation part 12.0975121 magnetization
Broyden mixing:
rms(total) = 0.20579E+01 rms(broyden)= 0.20538E+01
rms(prec ) = 0.26091E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7220.77230775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.02694897
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159627
eigenvalues EBANDS = -1310.49900097
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.91341832 eV
energy without entropy = -65.92501459 energy(sigma->0) = -65.91728374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) : 0.5961292E+00 (-0.1224519E+02)
number of electron 76.0000005 magnetization
augmentation part 10.9792653 magnetization
Broyden mixing:
rms(total) = 0.21540E+01 rms(broyden)= 0.21447E+01
rms(prec ) = 0.27554E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4798
0.4798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7319.81710533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98407405
PAW double counting = 6486.35078438 -6501.33194272
entropy T*S EENTRO = 0.03240074
eigenvalues EBANDS = -1214.77348053
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.31728912 eV
energy without entropy = -65.34968986 energy(sigma->0) = -65.32808936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.6019902E+01 (-0.2036054E+01)
number of electron 75.9999913 magnetization
augmentation part 11.2663366 magnetization
Broyden mixing:
rms(total) = 0.98878E+00 rms(broyden)= 0.97723E+00
rms(prec ) = 0.13208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8072
1.2539 0.3605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7317.96738767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.70751132
PAW double counting = 6938.39716101 -6952.34758547
entropy T*S EENTRO = 0.02155237
eigenvalues EBANDS = -1211.34661925
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.29738740 eV
energy without entropy = -59.31893977 energy(sigma->0) = -59.30457152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1205855E+01 (-0.2732909E+01)
number of electron 75.9999954 magnetization
augmentation part 11.0417418 magnetization
Broyden mixing:
rms(total) = 0.13252E+01 rms(broyden)= 0.13198E+01
rms(prec ) = 0.18873E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6716
1.2342 0.5396 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7324.09145028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26027255
PAW double counting = 7862.91776908 -7876.05460332
entropy T*S EENTRO = -0.14167742
eigenvalues EBANDS = -1207.63153311
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.50324222 eV
energy without entropy = -60.36156480 energy(sigma->0) = -60.45601642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1567474E+01 (-0.3564706E+00)
number of electron 75.9999963 magnetization
augmentation part 11.1025437 magnetization
Broyden mixing:
rms(total) = 0.69487E+00 rms(broyden)= 0.68099E+00
rms(prec ) = 0.80347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8282
1.5827 1.1591 0.3449 0.2260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7325.78794381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.27702273
PAW double counting = 8023.13446412 -8036.04475678
entropy T*S EENTRO = 0.05011908
eigenvalues EBANDS = -1204.80265349
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93576786 eV
energy without entropy = -58.98588694 energy(sigma->0) = -58.95247422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1055093E+01 (-0.1554371E+01)
number of electron 75.9999917 magnetization
augmentation part 11.3222224 magnetization
Broyden mixing:
rms(total) = 0.95251E+00 rms(broyden)= 0.94511E+00
rms(prec ) = 0.14322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7861
1.9776 0.8805 0.5603 0.2561 0.2561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7327.07739190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.30938827
PAW double counting = 8473.36790985 -8485.72132927
entropy T*S EENTRO = 0.01947267
eigenvalues EBANDS = -1205.12689092
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.99086100 eV
energy without entropy = -60.01033368 energy(sigma->0) = -59.99735190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.8221053E+00 (-0.6317631E-01)
number of electron 75.9999919 magnetization
augmentation part 11.2673187 magnetization
Broyden mixing:
rms(total) = 0.77450E+00 rms(broyden)= 0.77441E+00
rms(prec ) = 0.11954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8697
2.1625 1.0545 0.7305 0.7305 0.2909 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7330.59457053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57308918
PAW double counting = 8702.26945271 -8714.53944075
entropy T*S EENTRO = 0.05075763
eigenvalues EBANDS = -1201.16602419
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.16875566 eV
energy without entropy = -59.21951329 energy(sigma->0) = -59.18567487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2435989E+00 (-0.1205924E+01)
number of electron 75.9999975 magnetization
augmentation part 11.0343499 magnetization
Broyden mixing:
rms(total) = 0.98793E+00 rms(broyden)= 0.97955E+00
rms(prec ) = 0.14596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8462
2.1664 1.3376 0.8592 0.4825 0.4825 0.2375 0.3578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7331.66921517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74284232
PAW double counting = 8818.14838134 -8830.29443471
entropy T*S EENTRO = -0.09165898
eigenvalues EBANDS = -1200.48624969
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41235460 eV
energy without entropy = -59.32069562 energy(sigma->0) = -59.38180161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.5362486E+00 (-0.1766668E+00)
number of electron 75.9999944 magnetization
augmentation part 11.1410590 magnetization
Broyden mixing:
rms(total) = 0.23738E+00 rms(broyden)= 0.23387E+00
rms(prec ) = 0.28759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8564
2.4010 1.3408 1.0570 0.5491 0.5491 0.2363 0.3589 0.3589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7332.74493555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75075485
PAW double counting = 8812.47668804 -8824.59540890
entropy T*S EENTRO = 0.00796308
eigenvalues EBANDS = -1199.00914779
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87610598 eV
energy without entropy = -58.88406907 energy(sigma->0) = -58.87876034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) :-0.1653471E-01 (-0.9618711E-02)
number of electron 75.9999939 magnetization
augmentation part 11.1588834 magnetization
Broyden mixing:
rms(total) = 0.11856E+00 rms(broyden)= 0.11531E+00
rms(prec ) = 0.16941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8191
2.4027 1.4450 1.0596 0.5892 0.5892 0.2367 0.3577 0.3577 0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7333.23614496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76184189
PAW double counting = 8838.09661586 -8850.18792874
entropy T*S EENTRO = -0.01566241
eigenvalues EBANDS = -1198.54934262
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.89264070 eV
energy without entropy = -58.87697829 energy(sigma->0) = -58.88741989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 913
total energy-change (2. order) :-0.4665097E-01 (-0.1442780E-01)
number of electron 75.9999930 magnetization
augmentation part 11.2026567 magnetization
Broyden mixing:
rms(total) = 0.38512E+00 rms(broyden)= 0.38403E+00
rms(prec ) = 0.59688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8356
2.3541 1.8193 0.9835 0.6348 0.6348 0.5074 0.5074 0.2358 0.3395 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7333.11025648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.73305449
PAW double counting = 8822.10561026 -8834.19105894
entropy T*S EENTRO = 0.01777435
eigenvalues EBANDS = -1198.73239563
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93929166 eV
energy without entropy = -58.95706601 energy(sigma->0) = -58.94521645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 806
total energy-change (2. order) : 0.2458623E-01 (-0.1572408E-02)
number of electron 75.9999933 magnetization
augmentation part 11.1887691 magnetization
Broyden mixing:
rms(total) = 0.26426E+00 rms(broyden)= 0.26416E+00
rms(prec ) = 0.40531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9006
2.4441 2.0275 1.0427 0.9673 0.9673 0.5603 0.5603 0.2360 0.4048 0.3481
0.3481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7332.83740008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72879715
PAW double counting = 8800.43030306 -8812.50286972
entropy T*S EENTRO = -0.00894903
eigenvalues EBANDS = -1198.96256709
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91470543 eV
energy without entropy = -58.90575640 energy(sigma->0) = -58.91172242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 931
total energy-change (2. order) : 0.6258344E-02 (-0.8926844E-02)
number of electron 75.9999940 magnetization
augmentation part 11.1499618 magnetization
Broyden mixing:
rms(total) = 0.59421E-01 rms(broyden)= 0.55434E-01
rms(prec ) = 0.73541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9011
2.5782 2.1983 1.0210 1.0210 1.0640 0.5554 0.5554 0.4489 0.4489 0.2360
0.3431 0.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7332.71080095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72626383
PAW double counting = 8787.59984793 -8799.65347326
entropy T*S EENTRO = -0.04757057
eigenvalues EBANDS = -1199.06069436
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90844709 eV
energy without entropy = -58.86087652 energy(sigma->0) = -58.89259023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1589299E-01 (-0.2314976E-02)
number of electron 75.9999937 magnetization
augmentation part 11.1699642 magnetization
Broyden mixing:
rms(total) = 0.12162E+00 rms(broyden)= 0.12146E+00
rms(prec ) = 0.18225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9333
2.6494 1.9822 1.6097 1.0203 1.0203 0.5543 0.5543 0.6906 0.6906 0.2360
0.4298 0.3474 0.3474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7332.67487510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71068048
PAW double counting = 8782.82135668 -8794.87388562
entropy T*S EENTRO = -0.03023645
eigenvalues EBANDS = -1199.11536035
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.92434008 eV
energy without entropy = -58.89410363 energy(sigma->0) = -58.91426126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.3952414E-02 (-0.1075051E-01)
number of electron 75.9999946 magnetization
augmentation part 11.1291291 magnetization
Broyden mixing:
rms(total) = 0.20042E+00 rms(broyden)= 0.19931E+00
rms(prec ) = 0.30917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9284
2.6467 2.0591 2.0591 0.9201 0.9201 0.8102 0.8102 0.5634 0.5634 0.4429
0.3425 0.3425 0.2360 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7332.56191366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71125579
PAW double counting = 8783.46940841 -8795.51935063
entropy T*S EENTRO = -0.06236619
eigenvalues EBANDS = -1199.20330650
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.92829250 eV
energy without entropy = -58.86592631 energy(sigma->0) = -58.90750377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 913
total energy-change (2. order) : 0.4949408E-02 (-0.5568227E-02)
number of electron 75.9999940 magnetization
augmentation part 11.1596030 magnetization
Broyden mixing:
rms(total) = 0.44614E-01 rms(broyden)= 0.42793E-01
rms(prec ) = 0.65806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9911
2.6677 2.4615 2.4615 0.9372 0.9372 1.0818 0.9993 0.5601 0.5601 0.2360
0.4485 0.4061 0.4061 0.3514 0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7332.60180648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70618929
PAW double counting = 8788.63457915 -8800.69173879
entropy T*S EENTRO = -0.03577389
eigenvalues EBANDS = -1199.17277266
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.92334309 eV
energy without entropy = -58.88756919 energy(sigma->0) = -58.91141846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.5556839E-02 (-0.1567628E-03)
number of electron 75.9999941 magnetization
augmentation part 11.1557993 magnetization
Broyden mixing:
rms(total) = 0.11969E-01 rms(broyden)= 0.11925E-01
rms(prec ) = 0.16265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0388
3.5016 2.6315 2.4342 1.1590 0.9536 0.9536 0.9549 0.5589 0.5589 0.7420
0.2360 0.4400 0.4400 0.3461 0.3461 0.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7332.53615663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70062900
PAW double counting = 8788.98570213 -8801.04495033
entropy T*S EENTRO = -0.04072148
eigenvalues EBANDS = -1199.23138291
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.92889993 eV
energy without entropy = -58.88817845 energy(sigma->0) = -58.91532610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 782
total energy-change (2. order) :-0.7840642E-03 (-0.1760315E-04)
number of electron 75.9999941 magnetization
augmentation part 11.1565785 magnetization
Broyden mixing:
rms(total) = 0.14644E-01 rms(broyden)= 0.14623E-01
rms(prec ) = 0.21970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0805
4.4336 2.6295 2.0016 1.5506 0.9592 0.9592 1.0351 1.0351 0.5585 0.5585
0.2360 0.3475 0.3475 0.3743 0.4603 0.4603 0.4216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7332.50723767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69854623
PAW double counting = 8789.26790724 -8801.33004143
entropy T*S EENTRO = -0.04068895
eigenvalues EBANDS = -1199.25614970
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.92968399 eV
energy without entropy = -58.88899504 energy(sigma->0) = -58.91612101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.4902882E-03 (-0.2936679E-04)
number of electron 75.9999940 magnetization
augmentation part 11.1583930 magnetization
Broyden mixing:
rms(total) = 0.28243E-01 rms(broyden)= 0.28215E-01
rms(prec ) = 0.43713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
5.0161 2.6470 2.3346 1.8155 1.0282 1.0282 0.9764 0.9210 0.9210 0.5583
0.5583 0.2360 0.5348 0.3474 0.3474 0.4388 0.3866 0.3866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7332.50118118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69767920
PAW double counting = 8789.76421710 -8801.82770225
entropy T*S EENTRO = -0.03901128
eigenvalues EBANDS = -1199.26215615
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93017428 eV
energy without entropy = -58.89116300 energy(sigma->0) = -58.91717052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.1072180E-03 (-0.1966228E-04)
number of electron 75.9999940 magnetization
augmentation part 11.1567713 magnetization
Broyden mixing:
rms(total) = 0.17431E-01 rms(broyden)= 0.17420E-01
rms(prec ) = 0.26962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1977
5.7111 2.5659 2.2746 2.2746 1.0431 1.0431 1.1579 1.0628 0.9288 0.9288
0.5585 0.5585 0.2360 0.5004 0.3474 0.3474 0.4356 0.3838 0.3979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7332.50950114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69835579
PAW double counting = 8791.53063787 -8803.59426938
entropy T*S EENTRO = -0.04016060
eigenvalues EBANDS = -1199.25332433
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93028150 eV
energy without entropy = -58.89012089 energy(sigma->0) = -58.91689463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.2546348E-03 (-0.7464443E-05)
number of electron 75.9999941 magnetization
augmentation part 11.1558325 magnetization
Broyden mixing:
rms(total) = 0.96422E-02 rms(broyden)= 0.96158E-02
rms(prec ) = 0.14617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
6.4047 2.8238 2.8238 2.3311 1.7542 1.0409 1.0409 0.9733 0.9099 0.9099
0.8222 0.5585 0.5585 0.2360 0.5011 0.3474 0.3474 0.4336 0.3905 0.3905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7332.50634376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69801409
PAW double counting = 8790.99092209 -8803.05367003
entropy T*S EENTRO = -0.04119597
eigenvalues EBANDS = -1199.25624284
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93053613 eV
energy without entropy = -58.88934016 energy(sigma->0) = -58.91680414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.1923591E-03 (-0.5844157E-04)
number of electron 75.9999941 magnetization
augmentation part 11.1528291 magnetization
Broyden mixing:
rms(total) = 0.13357E-01 rms(broyden)= 0.13241E-01
rms(prec ) = 0.20533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2501
6.7038 2.7488 2.7488 2.2344 1.8787 1.0461 1.0461 0.9072 0.9072 0.9327
0.8499 0.5585 0.5585 0.2360 0.3474 0.3474 0.4913 0.4913 0.4398 0.3887
0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7332.50679635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69833690
PAW double counting = 8791.09564032 -8803.15814706
entropy T*S EENTRO = -0.04346727
eigenvalues EBANDS = -1199.25427532
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93072849 eV
energy without entropy = -58.88726123 energy(sigma->0) = -58.91623940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.3890624E-04 (-0.9992067E-05)
number of electron 75.9999941 magnetization
augmentation part 11.1540788 magnetization
Broyden mixing:
rms(total) = 0.34528E-02 rms(broyden)= 0.34354E-02
rms(prec ) = 0.52712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2964
7.0646 3.1138 2.7606 2.0975 2.0975 1.0133 1.0133 1.1320 1.1320 1.0173
1.0173 0.8726 0.5585 0.5585 0.2360 0.3474 0.3474 0.5036 0.3898 0.3898
0.4366 0.4207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7332.51296040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69833722
PAW double counting = 8791.31901766 -8803.38187130
entropy T*S EENTRO = -0.04228255
eigenvalues EBANDS = -1199.24898832
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93076740 eV
energy without entropy = -58.88848484 energy(sigma->0) = -58.91667321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.3247389E-04 (-0.1232484E-06)
number of electron 75.9999941 magnetization
augmentation part 11.1540417 magnetization
Broyden mixing:
rms(total) = 0.36380E-02 rms(broyden)= 0.36376E-02
rms(prec ) = 0.56262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3324
7.4884 3.6782 2.4164 2.3218 1.9005 1.9005 1.0207 1.0207 0.9793 0.9793
0.9821 0.8783 0.8783 0.5585 0.5585 0.2360 0.3474 0.3474 0.5031 0.3902
0.3902 0.4412 0.4277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7332.51454351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69839240
PAW double counting = 8791.27413569 -8803.33709112
entropy T*S EENTRO = -0.04233179
eigenvalues EBANDS = -1199.24734182
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93079987 eV
energy without entropy = -58.88846808 energy(sigma->0) = -58.91668927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 572
total energy-change (2. order) :-0.1537465E-04 (-0.8886904E-06)
number of electron 75.9999941 magnetization
augmentation part 11.1544042 magnetization
Broyden mixing:
rms(total) = 0.93288E-03 rms(broyden)= 0.91033E-03
rms(prec ) = 0.13986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3539
7.5998 3.8604 2.4673 2.1947 2.1947 2.0984 1.0233 1.0233 1.1018 1.1018
0.9677 0.9287 0.9287 0.5585 0.5585 0.8011 0.2360 0.3474 0.3474 0.5029
0.3901 0.3901 0.4397 0.4311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7332.51630627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69837203
PAW double counting = 8791.30547452 -8803.36865756
entropy T*S EENTRO = -0.04204983
eigenvalues EBANDS = -1199.24562844
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93081525 eV
energy without entropy = -58.88876542 energy(sigma->0) = -58.91679864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 502
total energy-change (2. order) :-0.1506524E-04 (-0.8363765E-07)
number of electron 75.9999941 magnetization
augmentation part 11.1544587 magnetization
Broyden mixing:
rms(total) = 0.55403E-03 rms(broyden)= 0.54912E-03
rms(prec ) = 0.85478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3499
7.6566 3.8105 2.5911 2.3782 2.3782 1.7569 1.1815 1.1815 1.0186 1.0186
0.9854 0.9854 0.9469 0.9469 0.5585 0.5585 0.7109 0.2360 0.3474 0.3474
0.5028 0.3901 0.3901 0.4397 0.4307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7332.51676754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69835219
PAW double counting = 8791.30051639 -8803.36371881
entropy T*S EENTRO = -0.04204143
eigenvalues EBANDS = -1199.24515140
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93083031 eV
energy without entropy = -58.88878888 energy(sigma->0) = -58.91681650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4012760E-05 (-0.8879795E-07)
number of electron 75.9999941 magnetization
augmentation part 11.1544587 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1717.50547650
-Hartree energ DENC = -7332.51709087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69832772
PAW double counting = 8791.29057159 -8803.35375501
entropy T*S EENTRO = -0.04194582
eigenvalues EBANDS = -1199.24492223
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93083432 eV
energy without entropy = -58.88888851 energy(sigma->0) = -58.91685238
--------------------------------------------------------------------------------------------------------
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 -96.8383 2 -95.7797 3 -77.5020 4 -86.6642 5 -86.6611
6 -86.6334 7 -85.2759 8 -85.2341 9 -88.4547 10 -84.9471
11 -85.6959 12 -84.1613
E-fermi : -7.6273 XC(G=0): -2.2146 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.1583 2.00000
2 -31.2888 2.00000
3 -30.6347 2.00000
4 -30.6204 2.00000
5 -30.1176 2.00000
6 -29.4137 2.00000
7 -29.1700 2.00000
8 -28.8296 2.00000
9 -26.6077 2.00000
10 -21.3679 2.00000
11 -15.4082 2.00000
12 -14.7870 2.00000
13 -13.8809 2.00000
14 -13.3519 2.00000
15 -13.2933 2.00000
16 -12.8315 2.00000
17 -12.7842 2.00000
18 -12.1063 2.00000
19 -11.7704 2.00000
20 -11.6418 2.00000
21 -11.4818 2.00000
22 -11.4784 2.00000
23 -11.2349 2.00000
24 -10.9713 2.00000
25 -10.8521 2.00000
26 -10.7312 2.00000
27 -10.4740 2.00000
28 -10.3585 2.00000
29 -10.1312 2.00000
30 -9.9967 2.00000
31 -9.8258 2.00000
32 -9.2330 2.00000
33 -9.0748 2.00000
34 -8.7955 2.00000
35 -8.6360 2.00000
36 -7.7906 1.98831
37 -7.7502 1.85269
38 -7.7405 1.80802
39 -7.5393 0.32919
40 -1.9863 0.00000
41 -1.1634 0.00000
42 0.3548 0.00000
43 0.8010 0.00000
44 0.9280 0.00000
45 1.2030 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.1595 2.00000
2 -31.2903 2.00000
3 -30.6362 2.00000
4 -30.6214 2.00000
5 -30.1188 2.00000
6 -29.4154 2.00000
7 -29.1711 2.00000
8 -28.8310 2.00000
9 -26.6091 2.00000
10 -21.3682 2.00000
11 -15.4091 2.00000
12 -14.7877 2.00000
13 -13.8816 2.00000
14 -13.3530 2.00000
15 -13.2943 2.00000
16 -12.8322 2.00000
17 -12.7855 2.00000
18 -12.1072 2.00000
19 -11.7715 2.00000
20 -11.6429 2.00000
21 -11.4831 2.00000
22 -11.4799 2.00000
23 -11.2362 2.00000
24 -10.9728 2.00000
25 -10.8533 2.00000
26 -10.7325 2.00000
27 -10.4754 2.00000
28 -10.3598 2.00000
29 -10.1324 2.00000
30 -9.9979 2.00000
31 -9.8269 2.00000
32 -9.2345 2.00000
33 -9.0765 2.00000
34 -8.7970 2.00000
35 -8.6377 2.00000
36 -7.7927 1.99326
37 -7.7518 1.85950
38 -7.7424 1.81743
39 -7.5413 0.34144
40 -1.9998 0.00000
41 -1.1301 0.00000
42 0.3705 0.00000
43 0.7547 0.00000
44 0.9986 0.00000
45 1.0935 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.1596 2.00000
2 -31.2899 2.00000
3 -30.6361 2.00000
4 -30.6219 2.00000
5 -30.1188 2.00000
6 -29.4152 2.00000
7 -29.1715 2.00000
8 -28.8308 2.00000
9 -26.6092 2.00000
10 -21.3682 2.00000
11 -15.4091 2.00000
12 -14.7882 2.00000
13 -13.8817 2.00000
14 -13.3520 2.00000
15 -13.2944 2.00000
16 -12.8331 2.00000
17 -12.7855 2.00000
18 -12.1074 2.00000
19 -11.7697 2.00000
20 -11.6446 2.00000
21 -11.4836 2.00000
22 -11.4788 2.00000
23 -11.2344 2.00000
24 -10.9727 2.00000
25 -10.8540 2.00000
26 -10.7329 2.00000
27 -10.4757 2.00000
28 -10.3605 2.00000
29 -10.1314 2.00000
30 -9.9989 2.00000
31 -9.8282 2.00000
32 -9.2345 2.00000
33 -9.0759 2.00000
34 -8.7971 2.00000
35 -8.6379 2.00000
36 -7.7924 1.99250
37 -7.7518 1.85955
38 -7.7419 1.81497
39 -7.5410 0.33946
40 -1.9860 0.00000
41 -1.0592 0.00000
42 -0.0355 0.00000
43 0.9649 0.00000
44 0.9963 0.00000
45 1.2745 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.1596 2.00000
2 -31.2900 2.00000
3 -30.6364 2.00000
4 -30.6215 2.00000
5 -30.1190 2.00000
6 -29.4149 2.00000
7 -29.1711 2.00000
8 -28.8312 2.00000
9 -26.6092 2.00000
10 -21.3682 2.00000
11 -15.4091 2.00000
12 -14.7878 2.00000
13 -13.8816 2.00000
14 -13.3532 2.00000
15 -13.2942 2.00000
16 -12.8326 2.00000
17 -12.7855 2.00000
18 -12.1074 2.00000
19 -11.7715 2.00000
20 -11.6430 2.00000
21 -11.4830 2.00000
22 -11.4796 2.00000
23 -11.2361 2.00000
24 -10.9730 2.00000
25 -10.8532 2.00000
26 -10.7321 2.00000
27 -10.4759 2.00000
28 -10.3597 2.00000
29 -10.1325 2.00000
30 -9.9983 2.00000
31 -9.8269 2.00000
32 -9.2348 2.00000
33 -9.0763 2.00000
34 -8.7969 2.00000
35 -8.6373 2.00000
36 -7.7929 1.99365
37 -7.7518 1.85952
38 -7.7420 1.81552
39 -7.5406 0.33723
40 -1.9881 0.00000
41 -1.1318 0.00000
42 0.3602 0.00000
43 0.5515 0.00000
44 1.0280 0.00000
45 1.2868 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.1595 2.00000
2 -31.2898 2.00000
3 -30.6361 2.00000
4 -30.6217 2.00000
5 -30.1186 2.00000
6 -29.4150 2.00000
7 -29.1713 2.00000
8 -28.8309 2.00000
9 -26.6091 2.00000
10 -21.3682 2.00000
11 -15.4089 2.00000
12 -14.7881 2.00000
13 -13.8817 2.00000
14 -13.3520 2.00000
15 -13.2943 2.00000
16 -12.8329 2.00000
17 -12.7856 2.00000
18 -12.1074 2.00000
19 -11.7696 2.00000
20 -11.6447 2.00000
21 -11.4833 2.00000
22 -11.4788 2.00000
23 -11.2345 2.00000
24 -10.9727 2.00000
25 -10.8538 2.00000
26 -10.7330 2.00000
27 -10.4757 2.00000
28 -10.3600 2.00000
29 -10.1313 2.00000
30 -9.9988 2.00000
31 -9.8283 2.00000
32 -9.2345 2.00000
33 -9.0756 2.00000
34 -8.7970 2.00000
35 -8.6381 2.00000
36 -7.7919 1.99135
37 -7.7518 1.85979
38 -7.7418 1.81452
39 -7.5414 0.34203
40 -1.9958 0.00000
41 -1.0301 0.00000
42 0.0224 0.00000
43 0.9413 0.00000
44 1.0685 0.00000
45 1.1842 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.1595 2.00000
2 -31.2901 2.00000
3 -30.6358 2.00000
4 -30.6218 2.00000
5 -30.1188 2.00000
6 -29.4149 2.00000
7 -29.1710 2.00000
8 -28.8312 2.00000
9 -26.6091 2.00000
10 -21.3682 2.00000
11 -15.4091 2.00000
12 -14.7881 2.00000
13 -13.8816 2.00000
14 -13.3522 2.00000
15 -13.2945 2.00000
16 -12.8327 2.00000
17 -12.7854 2.00000
18 -12.1073 2.00000
19 -11.7695 2.00000
20 -11.6450 2.00000
21 -11.4834 2.00000
22 -11.4789 2.00000
23 -11.2344 2.00000
24 -10.9727 2.00000
25 -10.8537 2.00000
26 -10.7327 2.00000
27 -10.4756 2.00000
28 -10.3601 2.00000
29 -10.1313 2.00000
30 -9.9992 2.00000
31 -9.8283 2.00000
32 -9.2346 2.00000
33 -9.0760 2.00000
34 -8.7968 2.00000
35 -8.6379 2.00000
36 -7.7925 1.99267
37 -7.7517 1.85905
38 -7.7417 1.81410
39 -7.5407 0.33773
40 -1.9853 0.00000
41 -1.0312 0.00000
42 0.0206 0.00000
43 0.6567 0.00000
44 1.1373 0.00000
45 1.1966 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.1595 2.00000
2 -31.2901 2.00000
3 -30.6360 2.00000
4 -30.6216 2.00000
5 -30.1188 2.00000
6 -29.4153 2.00000
7 -29.1710 2.00000
8 -28.8309 2.00000
9 -26.6091 2.00000
10 -21.3681 2.00000
11 -15.4090 2.00000
12 -14.7877 2.00000
13 -13.8816 2.00000
14 -13.3532 2.00000
15 -13.2942 2.00000
16 -12.8325 2.00000
17 -12.7854 2.00000
18 -12.1071 2.00000
19 -11.7714 2.00000
20 -11.6430 2.00000
21 -11.4829 2.00000
22 -11.4797 2.00000
23 -11.2361 2.00000
24 -10.9729 2.00000
25 -10.8532 2.00000
26 -10.7325 2.00000
27 -10.4756 2.00000
28 -10.3596 2.00000
29 -10.1326 2.00000
30 -9.9980 2.00000
31 -9.8267 2.00000
32 -9.2343 2.00000
33 -9.0768 2.00000
34 -8.7969 2.00000
35 -8.6376 2.00000
36 -7.7922 1.99215
37 -7.7516 1.85872
38 -7.7422 1.81625
39 -7.5408 0.33832
40 -1.9982 0.00000
41 -1.1014 0.00000
42 0.3866 0.00000
43 0.6346 0.00000
44 0.9717 0.00000
45 1.2427 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.1586 2.00000
2 -31.2890 2.00000
3 -30.6350 2.00000
4 -30.6207 2.00000
5 -30.1179 2.00000
6 -29.4137 2.00000
7 -29.1702 2.00000
8 -28.8299 2.00000
9 -26.6080 2.00000
10 -21.3678 2.00000
11 -15.4084 2.00000
12 -14.7874 2.00000
13 -13.8809 2.00000
14 -13.3515 2.00000
15 -13.2939 2.00000
16 -12.8319 2.00000
17 -12.7845 2.00000
18 -12.1065 2.00000
19 -11.7688 2.00000
20 -11.6439 2.00000
21 -11.4823 2.00000
22 -11.4781 2.00000
23 -11.2338 2.00000
24 -10.9715 2.00000
25 -10.8527 2.00000
26 -10.7317 2.00000
27 -10.4743 2.00000
28 -10.3588 2.00000
29 -10.1303 2.00000
30 -9.9981 2.00000
31 -9.8272 2.00000
32 -9.2334 2.00000
33 -9.0746 2.00000
34 -8.7955 2.00000
35 -8.6373 2.00000
36 -7.7904 1.98783
37 -7.7506 1.85433
38 -7.7405 1.80818
39 -7.5396 0.33077
40 -1.9926 0.00000
41 -1.0042 0.00000
42 0.0688 0.00000
43 0.7374 0.00000
44 1.1361 0.00000
45 1.2492 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
19.977 27.881 -0.000 0.000 -0.001 -0.001 0.000 -0.001
27.881 38.918 -0.001 0.000 -0.001 -0.001 0.000 -0.002
-0.000 -0.001 4.395 -0.000 0.001 8.203 -0.000 0.003
0.000 0.000 -0.000 4.398 0.000 -0.000 8.208 0.000
-0.001 -0.001 0.001 0.000 4.398 0.003 0.000 8.208
-0.001 -0.001 8.203 -0.000 0.003 15.318 -0.001 0.005
0.000 0.000 -0.000 8.208 0.000 -0.001 15.328 0.000
-0.001 -0.002 0.003 0.000 8.208 0.005 0.000 15.328
total augmentation occupancy for first ion, spin component: 1
12.627 -6.829 1.346 0.096 -0.519 -0.571 -0.040 0.223
-6.829 3.926 -0.898 -0.065 0.357 0.364 0.026 -0.146
1.346 -0.898 4.614 -0.098 0.624 -1.443 0.043 -0.275
0.096 -0.065 -0.098 6.472 0.057 0.043 -2.226 -0.024
-0.519 0.357 0.624 0.057 6.359 -0.276 -0.024 -2.172
-0.571 0.364 -1.443 0.043 -0.276 0.477 -0.018 0.117
-0.040 0.026 0.043 -2.226 -0.024 -0.018 0.802 0.010
0.223 -0.146 -0.275 -0.024 -2.172 0.117 0.010 0.777
------------------------ 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 814.31899 2357.69857 -1454.51693 -180.27692 166.53679 -239.09925
Hartree 2524.94804 4194.92716 612.62600 -181.75193 143.74433 -172.70742
E(xc) -406.84918 -407.44265 -408.04076 0.21445 0.09879 -0.31194
Local -4396.66871 -7670.10834 -251.50182 367.21766 -314.89423 409.92956
n-local -302.05039 -312.43205 -303.58697 -1.62543 -0.88702 1.31344
augment 146.86695 155.19421 150.93930 -0.01396 0.92053 -0.31174
Kinetic 1588.92382 1650.08201 1622.56410 -3.57344 4.30038 1.25604
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4318450 -12.0024533 -11.4384387 0.1904322 -0.1804225 0.0686934
in kB -16.7136656 -19.2300586 -18.3264072 0.3051061 -0.2890688 0.1100590
external PRESSURE = -18.0900438 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
-----------------------------------------------------------------------------------------------
0.311E+02 -.485E+02 -.846E+01 -.312E+02 0.497E+02 0.851E+01 0.123E+00 -.123E+01 -.454E-01 0.156E-02 -.253E-02 -.227E-03
0.317E+02 0.274E+02 -.376E+00 -.345E+02 -.341E+02 0.739E+00 0.258E+01 0.690E+01 -.513E+00 -.706E-03 0.307E-02 0.462E-03
0.614E+02 -.144E+02 -.482E+02 -.798E+02 -.249E+01 0.538E+02 0.184E+02 0.168E+02 -.554E+01 0.961E-04 0.200E-02 0.444E-03
0.124E+02 -.214E+03 0.347E+03 -.664E+01 0.236E+03 -.393E+03 -.577E+01 -.225E+02 0.460E+02 0.108E-02 -.312E-02 0.134E-02
-.138E+03 -.229E+03 -.307E+03 0.164E+03 0.255E+03 0.344E+03 -.261E+02 -.255E+02 -.367E+02 0.248E-03 -.353E-02 -.150E-02
0.387E+03 -.108E+03 -.989E+02 -.438E+03 0.103E+03 0.111E+03 0.511E+02 0.501E+01 -.123E+02 0.291E-02 -.170E-02 -.621E-03
0.353E+03 0.927E+01 -.226E+03 -.386E+03 0.780E+01 0.247E+03 0.326E+02 -.172E+02 -.213E+02 0.301E-02 0.309E-02 -.903E-03
-.459E+02 0.277E+03 -.331E+03 0.610E+02 -.310E+03 0.366E+03 -.149E+02 0.322E+02 -.348E+02 -.263E-02 0.214E-02 0.902E-03
-.473E+03 -.146E+03 0.358E+02 0.524E+03 0.154E+03 -.440E+02 -.506E+02 -.777E+01 0.825E+01 -.861E-02 0.750E-03 0.146E-02
0.282E+03 0.206E+03 0.306E+03 -.310E+03 -.226E+03 -.339E+03 0.274E+02 0.201E+02 0.330E+02 -.113E-03 0.184E-02 0.272E-03
-.196E+03 0.802E+02 0.342E+03 0.229E+03 -.801E+02 -.368E+03 -.328E+02 -.878E-01 0.259E+02 -.570E-02 0.660E-02 -.822E-03
-.306E+03 0.152E+03 -.133E+02 0.308E+03 -.153E+03 0.134E+02 -.169E+01 0.966E+00 -.165E+00 -.793E-03 0.114E-02 -.751E-04
-----------------------------------------------------------------------------------------------
-.285E+00 -.773E+01 -.162E+01 -.114E-12 0.000E+00 -.497E-13 0.308E+00 0.769E+01 0.162E+01 -.965E-02 0.974E-02 0.731E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.99301 7.56151 5.40667 0.015026 -0.045130 -0.000810
3.18135 3.96199 5.11895 -0.163746 0.181975 -0.149256
3.83392 5.92950 5.29749 -0.010713 -0.063133 -0.023380
3.17693 8.24134 3.99089 -0.005068 -0.051067 0.128441
3.79408 8.32913 6.53093 -0.094630 -0.017864 -0.067274
1.46789 7.42293 5.76952 0.188933 0.033131 -0.046097
1.98836 4.76195 5.92179 -0.080138 -0.121479 -0.094432
3.65153 2.94848 6.24151 0.122431 -0.007521 0.126159
5.14973 6.24686 5.08688 0.033618 0.051911 0.050276
2.24387 3.29349 4.00134 -0.096788 0.020364 0.116419
4.50781 4.00670 4.12298 0.061186 0.063425 -0.021013
6.25556 3.02363 4.98375 0.029889 -0.044611 -0.019030
-----------------------------------------------------------------------------------
total drift: 0.013648 -0.022914 -0.007371
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.9308343243 eV
energy without entropy= -58.8888885056 energy(sigma->0) = -58.91685238
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.627 0.937 0.491 2.054
2 0.593 0.893 0.503 1.989
3 1.054 1.880 0.027 2.961
4 1.477 3.741 0.006 5.224
5 1.477 3.741 0.006 5.225
6 1.478 3.741 0.007 5.226
7 1.476 3.739 0.005 5.221
8 1.475 3.752 0.006 5.232
9 1.498 3.624 0.014 5.137
10 1.474 3.749 0.006 5.229
11 1.485 3.699 0.005 5.190
12 1.501 3.530 0.000 5.032
--------------------------------------------------
tot 15.62 37.03 1.08 53.72
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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): 200.340
User time (sec): 199.248
System time (sec): 1.092
Elapsed time (sec): 200.773
Maximum memory used (kb): 925156.
Average memory used (kb): N/A
Minor page faults: 194677
Major page faults: 0
Voluntary context switches: 5026