./iterations/neb0_image04_iter57_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 02:10:23
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 0.302 0.757 0.539- 6 1.57 5 1.58 4 1.58 3 1.83
2 0.319 0.394 0.514- 8 1.58 10 1.60 7 1.61 11 1.67 3 2.10
3 0.382 0.593 0.527- 9 1.38 1 1.83 2 2.10
4 0.316 0.830 0.400- 1 1.58
5 0.383 0.832 0.652- 1 1.58
6 0.150 0.743 0.578- 1 1.57
7 0.199 0.464 0.595- 2 1.61
8 0.367 0.288 0.620- 2 1.58
9 0.513 0.629 0.502- 3 1.38
10 0.228 0.330 0.399- 2 1.60
11 0.456 0.400 0.419- 2 1.67
12 0.610 0.312 0.503-
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)
0.301735150 0.757014550 0.539107180
0.318827290 0.393884760 0.513662360
0.382238140 0.593134250 0.527219130
0.316212200 0.829735880 0.399963300
0.382629780 0.832128870 0.651628610
0.150215510 0.743201660 0.578320970
0.198506540 0.464239270 0.594516220
0.366983210 0.287747650 0.620456820
0.513160480 0.628748550 0.501560350
0.227559290 0.330447800 0.398837660
0.456045950 0.400457040 0.418620330
0.610290210 0.312011530 0.503377820
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)
0.30173515 0.75701455 0.53910718
0.31882729 0.39388476 0.51366236
0.38223814 0.59313425 0.52721913
0.31621220 0.82973588 0.39996330
0.38262978 0.83212887 0.65162861
0.15021551 0.74320166 0.57832097
0.19850654 0.46423927 0.59451622
0.36698321 0.28774765 0.62045682
0.51316048 0.62874855 0.50156035
0.22755929 0.33044780 0.39883766
0.45604595 0.40045704 0.41862033
0.61029021 0.31201153 0.50337782
position of ions in cartesian coordinates (Angst):
3.01735150 7.57014550 5.39107180
3.18827290 3.93884760 5.13662360
3.82238140 5.93134250 5.27219130
3.16212200 8.29735880 3.99963300
3.82629780 8.32128870 6.51628610
1.50215510 7.43201660 5.78320970
1.98506540 4.64239270 5.94516220
3.66983210 2.87747650 6.20456820
5.13160480 6.28748550 5.01560350
2.27559290 3.30447800 3.98837660
4.56045950 4.00457040 4.18620330
6.10290210 3.12011530 5.03377820
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1615. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2271
Maximum index for augmentation-charges 4053 (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) : 0.7975263E+03 (-0.2588500E+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 = 1790.04324267
-Hartree energ DENC = -7290.87610732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19817136
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00362674
eigenvalues EBANDS = -449.65651686
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 797.52628524 eV
energy without entropy = 797.52265850 energy(sigma->0) = 797.52507633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6934164E+03 (-0.6742358E+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 = 1790.04324267
-Hartree energ DENC = -7290.87610732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19817136
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00854233
eigenvalues EBANDS = -1143.06075541
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.10987763 eV
energy without entropy = 104.11841995 energy(sigma->0) = 104.11272507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.1647611E+03 (-0.1641156E+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 = 1790.04324267
-Hartree energ DENC = -7290.87610732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19817136
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00193243
eigenvalues EBANDS = -1307.83231447
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.65120667 eV
energy without entropy = -60.65313910 energy(sigma->0) = -60.65185081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.4698627E+01 (-0.4685761E+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 = 1790.04324267
-Hartree energ DENC = -7290.87610732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19817136
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01186704
eigenvalues EBANDS = -1312.54087584
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.34983343 eV
energy without entropy = -65.36170047 energy(sigma->0) = -65.35378911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.7314944E-01 (-0.7303142E-01)
number of electron 76.0000316 magnetization
augmentation part 12.1103686 magnetization
Broyden mixing:
rms(total) = 0.20882E+01 rms(broyden)= 0.20841E+01
rms(prec ) = 0.26398E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7290.87610732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.19817136
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01183480
eigenvalues EBANDS = -1312.61399305
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.42298288 eV
energy without entropy = -65.43481768 energy(sigma->0) = -65.42692781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1825638E+00 (-0.1313805E+02)
number of electron 76.0000261 magnetization
augmentation part 10.9753309 magnetization
Broyden mixing:
rms(total) = 0.21121E+01 rms(broyden)= 0.21031E+01
rms(prec ) = 0.26795E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4967
0.4967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7392.92267372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19795167
PAW double counting = 6516.28595767 -6531.32680297
entropy T*S EENTRO = 0.02389119
eigenvalues EBANDS = -1214.63961698
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.60554668 eV
energy without entropy = -65.62943787 energy(sigma->0) = -65.61351041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 963
total energy-change (2. order) : 0.6539388E+01 (-0.1609430E+01)
number of electron 76.0000287 magnetization
augmentation part 11.1290748 magnetization
Broyden mixing:
rms(total) = 0.93591E+00 rms(broyden)= 0.93390E+00
rms(prec ) = 0.10806E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7507
0.8707 0.6307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7389.08438416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.88678337
PAW double counting = 7007.37457115 -7021.33466391
entropy T*S EENTRO = 0.04781564
eigenvalues EBANDS = -1212.73202695
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.06615840 eV
energy without entropy = -59.11397404 energy(sigma->0) = -59.08209695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.6035189E+00 (-0.1697271E+01)
number of electron 76.0000295 magnetization
augmentation part 11.3558545 magnetization
Broyden mixing:
rms(total) = 0.10183E+01 rms(broyden)= 0.10110E+01
rms(prec ) = 0.14924E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8488
1.5934 0.4765 0.4765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7390.33939115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.05177400
PAW double counting = 7687.89049406 -7701.09454044
entropy T*S EENTRO = 0.04057915
eigenvalues EBANDS = -1212.99433942
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66967735 eV
energy without entropy = -59.71025650 energy(sigma->0) = -59.68320373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1988513E+00 (-0.2473829E+01)
number of electron 76.0000278 magnetization
augmentation part 11.0442188 magnetization
Broyden mixing:
rms(total) = 0.10798E+01 rms(broyden)= 0.10740E+01
rms(prec ) = 0.15758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8070
1.6042 0.8662 0.3789 0.3789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7398.89823483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70584411
PAW double counting = 8389.71363134 -8402.58960158
entropy T*S EENTRO = -0.10649235
eigenvalues EBANDS = -1205.46942180
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.86852865 eV
energy without entropy = -59.76203631 energy(sigma->0) = -59.83303120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1920960E+00 (-0.1631185E+01)
number of electron 76.0000297 magnetization
augmentation part 11.3232977 magnetization
Broyden mixing:
rms(total) = 0.97111E+00 rms(broyden)= 0.96396E+00
rms(prec ) = 0.14371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9120
2.0105 0.9117 0.9117 0.3631 0.3631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7399.22769314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58647419
PAW double counting = 8565.31315611 -8577.89372001
entropy T*S EENTRO = 0.01296401
eigenvalues EBANDS = -1205.24336021
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67643260 eV
energy without entropy = -59.68939661 energy(sigma->0) = -59.68075394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.6630944E+00 (-0.5118238E+00)
number of electron 76.0000286 magnetization
augmentation part 11.0925258 magnetization
Broyden mixing:
rms(total) = 0.52703E+00 rms(broyden)= 0.51575E+00
rms(prec ) = 0.67570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8373
2.1883 1.0320 0.4289 0.4289 0.4730 0.4730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7404.76151395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94301204
PAW double counting = 8890.47518974 -8902.82085580
entropy T*S EENTRO = 0.04609974
eigenvalues EBANDS = -1199.67101644
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.01333821 eV
energy without entropy = -59.05943795 energy(sigma->0) = -59.02870479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 947
total energy-change (2. order) : 0.1204988E+00 (-0.4881137E-01)
number of electron 76.0000287 magnetization
augmentation part 11.1577665 magnetization
Broyden mixing:
rms(total) = 0.21372E+00 rms(broyden)= 0.21305E+00
rms(prec ) = 0.27014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8056
2.1630 1.0708 0.5278 0.5278 0.5821 0.3839 0.3839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7404.29193598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93675461
PAW double counting = 8965.55598353 -8977.80521516
entropy T*S EENTRO = 0.03772276
eigenvalues EBANDS = -1200.10189566
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.89283945 eV
energy without entropy = -58.93056221 energy(sigma->0) = -58.90541371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.2650391E-02 (-0.3725454E-02)
number of electron 76.0000287 magnetization
augmentation part 11.1679804 magnetization
Broyden mixing:
rms(total) = 0.20203E+00 rms(broyden)= 0.20181E+00
rms(prec ) = 0.28175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8117
2.0922 1.1330 0.7429 0.7429 0.5064 0.5064 0.3849 0.3849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7404.11545802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92101483
PAW double counting = 8957.33883560 -8969.57170046
entropy T*S EENTRO = 0.04287201
eigenvalues EBANDS = -1200.28680026
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.89548984 eV
energy without entropy = -58.93836186 energy(sigma->0) = -58.90978052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.1625851E-01 (-0.8640256E-03)
number of electron 76.0000286 magnetization
augmentation part 11.1710198 magnetization
Broyden mixing:
rms(total) = 0.19443E+00 rms(broyden)= 0.19432E+00
rms(prec ) = 0.27660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9491
2.1663 1.3815 1.3815 1.0651 0.6518 0.5611 0.5611 0.3867 0.3867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7403.64885644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89833591
PAW double counting = 8924.94377728 -8937.14796910
entropy T*S EENTRO = 0.05428844
eigenvalues EBANDS = -1200.75455388
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87923133 eV
energy without entropy = -58.93351977 energy(sigma->0) = -58.89732748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.8358438E-02 (-0.5272500E-02)
number of electron 76.0000289 magnetization
augmentation part 11.1831655 magnetization
Broyden mixing:
rms(total) = 0.20607E+00 rms(broyden)= 0.20504E+00
rms(prec ) = 0.29690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9555
2.3300 1.8726 1.1407 0.8797 0.8797 0.3850 0.3850 0.5469 0.5469 0.5886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7403.47770136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90905566
PAW double counting = 8922.62658608 -8934.79954926
entropy T*S EENTRO = 0.02900574
eigenvalues EBANDS = -1200.93401622
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87087289 eV
energy without entropy = -58.89987864 energy(sigma->0) = -58.88054147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1440229E+00 (-0.9477752E-01)
number of electron 76.0000294 magnetization
augmentation part 11.0869927 magnetization
Broyden mixing:
rms(total) = 0.83920E+00 rms(broyden)= 0.83557E+00
rms(prec ) = 0.12042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8621
2.3624 1.8518 1.0915 0.9022 0.9022 0.5370 0.5370 0.3819 0.3819 0.3798
0.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7403.22847687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93978570
PAW double counting = 8910.45983257 -8922.57653851
entropy T*S EENTRO = -0.12606526
eigenvalues EBANDS = -1201.25917991
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.01489583 eV
energy without entropy = -58.88883057 energy(sigma->0) = -58.97287408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) : 0.1508641E+00 (-0.1569759E-02)
number of electron 76.0000289 magnetization
augmentation part 11.0918786 magnetization
Broyden mixing:
rms(total) = 0.65409E+00 rms(broyden)= 0.65385E+00
rms(prec ) = 0.97152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8016
2.3617 1.8577 1.0964 0.9057 0.9057 0.5365 0.5365 0.3851 0.3851 0.4094
0.1740 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7403.46943474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99218891
PAW double counting = 8914.65515544 -8926.77333973
entropy T*S EENTRO = -0.09697281
eigenvalues EBANDS = -1200.94737523
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.86403171 eV
energy without entropy = -58.76705890 energy(sigma->0) = -58.83170744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.6611174E-01 (-0.3681397E-01)
number of electron 76.0000287 magnetization
augmentation part 11.1631698 magnetization
Broyden mixing:
rms(total) = 0.73238E-01 rms(broyden)= 0.53233E-01
rms(prec ) = 0.69061E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7905
2.4137 1.7642 1.0672 0.8927 0.8927 0.5306 0.5306 0.5337 0.3816 0.3816
0.3364 0.3364 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7403.97023049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97385193
PAW double counting = 8920.09815211 -8932.22068552
entropy T*S EENTRO = 0.00417777
eigenvalues EBANDS = -1200.45893222
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.79791997 eV
energy without entropy = -58.80209774 energy(sigma->0) = -58.79931256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.7264828E-01 (-0.2976177E-02)
number of electron 76.0000286 magnetization
augmentation part 11.1764920 magnetization
Broyden mixing:
rms(total) = 0.15007E+00 rms(broyden)= 0.14853E+00
rms(prec ) = 0.22983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8284
2.4776 1.7747 1.0713 1.0713 0.9427 0.6790 0.6790 0.4350 0.4350 0.5304
0.5304 0.3777 0.3777 0.2152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7404.25906663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93893422
PAW double counting = 8927.33808050 -8939.45457660
entropy T*S EENTRO = 0.03398228
eigenvalues EBANDS = -1200.24366847
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87056825 eV
energy without entropy = -58.90455053 energy(sigma->0) = -58.88189568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) :-0.1708427E-01 (-0.2646081E-02)
number of electron 76.0000287 magnetization
augmentation part 11.1948597 magnetization
Broyden mixing:
rms(total) = 0.27106E+00 rms(broyden)= 0.27080E+00
rms(prec ) = 0.41987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8678
2.4758 2.0099 1.3058 1.3058 0.8547 0.7875 0.6596 0.6596 0.4527 0.4527
0.5406 0.5406 0.3763 0.3763 0.2193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7404.35084509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93550028
PAW double counting = 8922.46574579 -8934.57767781
entropy T*S EENTRO = 0.04877538
eigenvalues EBANDS = -1200.18489751
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.88765252 eV
energy without entropy = -58.93642790 energy(sigma->0) = -58.90391098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) : 0.1591020E-01 (-0.1321115E-01)
number of electron 76.0000285 magnetization
augmentation part 11.1546768 magnetization
Broyden mixing:
rms(total) = 0.14753E+00 rms(broyden)= 0.14565E+00
rms(prec ) = 0.16806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8644
2.6223 2.3583 1.0919 1.0919 0.9586 0.8030 0.8030 0.4622 0.4622 0.6484
0.5768 0.5768 0.3790 0.3790 0.3981 0.2189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7404.49035219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94547318
PAW double counting = 8916.75993090 -8928.87102162
entropy T*S EENTRO = 0.04218332
eigenvalues EBANDS = -1200.03370237
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87174232 eV
energy without entropy = -58.91392564 energy(sigma->0) = -58.88580343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.3363397E-02 (-0.2687429E-02)
number of electron 76.0000286 magnetization
augmentation part 11.1687348 magnetization
Broyden mixing:
rms(total) = 0.10038E+00 rms(broyden)= 0.99886E-01
rms(prec ) = 0.15044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8763
2.9401 2.3267 1.1944 0.9706 0.9706 0.8118 0.8118 0.7995 0.4465 0.4465
0.5965 0.5965 0.5062 0.5062 0.3772 0.3772 0.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7404.25056344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93599028
PAW double counting = 8904.61861733 -8916.72735008
entropy T*S EENTRO = 0.02925279
eigenvalues EBANDS = -1200.25007225
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.86837892 eV
energy without entropy = -58.89763171 energy(sigma->0) = -58.87812985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.4531442E-02 (-0.1905816E-02)
number of electron 76.0000286 magnetization
augmentation part 11.1529053 magnetization
Broyden mixing:
rms(total) = 0.34235E-01 rms(broyden)= 0.33242E-01
rms(prec ) = 0.47083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9214
3.1554 2.2939 1.3738 0.9838 0.9838 0.9768 0.9768 0.9073 0.9073 0.4470
0.4470 0.5659 0.5659 0.6255 0.3783 0.3783 0.3998 0.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7404.15846599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93285265
PAW double counting = 8905.36812637 -8917.47720780
entropy T*S EENTRO = 0.01207573
eigenvalues EBANDS = -1200.32603777
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87291036 eV
energy without entropy = -58.88498609 energy(sigma->0) = -58.87693561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) :-0.3850299E-02 (-0.7565512E-04)
number of electron 76.0000286 magnetization
augmentation part 11.1535294 magnetization
Broyden mixing:
rms(total) = 0.28089E-01 rms(broyden)= 0.27940E-01
rms(prec ) = 0.42905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9862
3.7164 2.3421 1.8830 1.0418 1.0418 1.1453 0.9908 0.9908 0.7867 0.7867
0.4476 0.4476 0.5729 0.5729 0.5770 0.3783 0.3783 0.4191 0.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7404.07254273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92696741
PAW double counting = 8907.72522882 -8919.83700022
entropy T*S EENTRO = 0.00812380
eigenvalues EBANDS = -1200.40328421
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87676066 eV
energy without entropy = -58.88488446 energy(sigma->0) = -58.87946860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.8344688E-03 (-0.7584921E-04)
number of electron 76.0000286 magnetization
augmentation part 11.1564261 magnetization
Broyden mixing:
rms(total) = 0.96743E-02 rms(broyden)= 0.95536E-02
rms(prec ) = 0.14751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0806
4.8478 2.6498 2.3094 1.0302 1.0302 1.1469 1.1469 1.0413 0.8699 0.8699
0.4475 0.4475 0.5737 0.5737 0.6194 0.6194 0.3783 0.3783 0.4122 0.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7404.00429246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92238820
PAW double counting = 8910.73005861 -8922.84449885
entropy T*S EENTRO = 0.00914007
eigenvalues EBANDS = -1200.46613715
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87759513 eV
energy without entropy = -58.88673520 energy(sigma->0) = -58.88064182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.6066364E-03 (-0.6660974E-04)
number of electron 76.0000287 magnetization
augmentation part 11.1591606 magnetization
Broyden mixing:
rms(total) = 0.11686E-01 rms(broyden)= 0.11517E-01
rms(prec ) = 0.15695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1034
5.5669 2.6239 2.1652 1.0354 1.0354 1.2977 1.0073 1.0073 1.0436 0.4475
0.4475 0.8296 0.8296 0.5739 0.5739 0.6496 0.6496 0.3783 0.3783 0.4130
0.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7403.97529635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92076842
PAW double counting = 8912.30015504 -8924.41654746
entropy T*S EENTRO = 0.00958704
eigenvalues EBANDS = -1200.49261492
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87820177 eV
energy without entropy = -58.88778881 energy(sigma->0) = -58.88139745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.1097486E-03 (-0.3333548E-04)
number of electron 76.0000286 magnetization
augmentation part 11.1573184 magnetization
Broyden mixing:
rms(total) = 0.31693E-02 rms(broyden)= 0.30010E-02
rms(prec ) = 0.45010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1689
6.2040 2.6895 2.3381 2.0475 1.0320 1.0320 1.1141 1.1141 1.0523 0.4475
0.4475 0.8352 0.8352 0.5746 0.5746 0.6826 0.6826 0.6236 0.3783 0.3783
0.4127 0.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7403.97941911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92058869
PAW double counting = 8912.14541935 -8924.26136207
entropy T*S EENTRO = 0.00984763
eigenvalues EBANDS = -1200.48913246
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87831152 eV
energy without entropy = -58.88815915 energy(sigma->0) = -58.88159406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) :-0.2058940E-03 (-0.4929867E-05)
number of electron 76.0000286 magnetization
augmentation part 11.1576060 magnetization
Broyden mixing:
rms(total) = 0.40983E-02 rms(broyden)= 0.40429E-02
rms(prec ) = 0.46524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1919
6.5934 2.9677 2.4673 1.7948 1.0321 1.0321 1.2740 1.2740 0.4475 0.4475
0.9288 0.9288 0.8509 0.8509 0.5747 0.5747 0.6869 0.6869 0.6126 0.3783
0.3783 0.4128 0.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7403.98871863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92056878
PAW double counting = 8912.74622341 -8924.86201368
entropy T*S EENTRO = 0.01111448
eigenvalues EBANDS = -1200.48143822
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87851741 eV
energy without entropy = -58.88963189 energy(sigma->0) = -58.88222224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3193135E-04 (-0.1383506E-05)
number of electron 76.0000286 magnetization
augmentation part 11.1573881 magnetization
Broyden mixing:
rms(total) = 0.23639E-02 rms(broyden)= 0.23560E-02
rms(prec ) = 0.30165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
7.2910 3.2621 2.4329 2.2097 1.4933 1.0327 1.0327 1.1167 1.1167 0.9493
0.9493 0.8500 0.8500 0.4475 0.4475 0.6874 0.6874 0.5746 0.5746 0.6105
0.3783 0.3783 0.4127 0.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7403.98455852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92059142
PAW double counting = 8912.68704968 -8924.80288371
entropy T*S EENTRO = 0.01052308
eigenvalues EBANDS = -1200.48501775
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87854934 eV
energy without entropy = -58.88907242 energy(sigma->0) = -58.88205703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 575
total energy-change (2. order) :-0.4399840E-04 (-0.2071567E-05)
number of electron 76.0000287 magnetization
augmentation part 11.1575655 magnetization
Broyden mixing:
rms(total) = 0.21516E-02 rms(broyden)= 0.20965E-02
rms(prec ) = 0.26922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
7.5608 3.5591 2.5049 2.5049 1.0328 1.0328 1.3018 1.3018 1.2898 1.0072
1.0072 0.4475 0.4475 0.8556 0.8556 0.5746 0.5746 0.7034 0.7034 0.7271
0.6207 0.3783 0.3783 0.4127 0.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7403.97839105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92049527
PAW double counting = 8912.22051277 -8924.33624456
entropy T*S EENTRO = 0.00983853
eigenvalues EBANDS = -1200.49055076
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87859334 eV
energy without entropy = -58.88843187 energy(sigma->0) = -58.88187285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1422148E-04 (-0.1501265E-05)
number of electron 76.0000287 magnetization
augmentation part 11.1579751 magnetization
Broyden mixing:
rms(total) = 0.21282E-02 rms(broyden)= 0.21159E-02
rms(prec ) = 0.32143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3033
7.6974 3.9616 2.5214 2.5214 1.8598 1.0330 1.0330 1.1838 1.1838 1.0357
1.0357 0.8725 0.8725 0.4475 0.4475 0.8307 0.8307 0.5746 0.5746 0.6837
0.6837 0.6122 0.3783 0.3783 0.4127 0.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7403.98087242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92044322
PAW double counting = 8912.15864671 -8924.27422281
entropy T*S EENTRO = 0.01041024
eigenvalues EBANDS = -1200.48875895
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87860756 eV
energy without entropy = -58.88901780 energy(sigma->0) = -58.88207764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.7993509E-05 (-0.3094038E-06)
number of electron 76.0000287 magnetization
augmentation part 11.1579751 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1790.04324267
-Hartree energ DENC = -7403.98365379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92054485
PAW double counting = 8912.21343152 -8924.32897396
entropy T*S EENTRO = 0.01060148
eigenvalues EBANDS = -1200.48631211
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87861555 eV
energy without entropy = -58.88921703 energy(sigma->0) = -58.88214938
--------------------------------------------------------------------------------------------------------
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 -96.6935 2 -95.8092 3 -77.2975 4 -86.5911 5 -86.5616
6 -86.5403 7 -85.2655 8 -85.1627 9 -88.2498 10 -85.0455
11 -86.3141 12 -84.2462
E-fermi : -7.5451 XC(G=0): -2.1993 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.8991 2.00000
2 -31.2241 2.00000
3 -30.5594 2.00000
4 -30.5370 2.00000
5 -30.4287 2.00000
6 -29.6942 2.00000
7 -29.1666 2.00000
8 -28.9488 2.00000
9 -26.6930 2.00000
10 -21.2490 2.00000
11 -15.2527 2.00000
12 -14.7345 2.00000
13 -13.7955 2.00000
14 -13.3871 2.00000
15 -13.1440 2.00000
16 -12.7427 2.00000
17 -12.6856 2.00000
18 -12.3550 2.00000
19 -11.9041 2.00000
20 -11.5874 2.00000
21 -11.4162 2.00000
22 -11.4073 2.00000
23 -11.3438 2.00000
24 -11.1067 2.00000
25 -10.8697 2.00000
26 -10.7885 2.00000
27 -10.5629 2.00000
28 -10.3832 2.00000
29 -10.2180 2.00000
30 -10.0799 2.00000
31 -9.9131 2.00000
32 -9.3469 2.00000
33 -9.1062 2.00000
34 -8.8701 2.00000
35 -8.7182 2.00000
36 -7.7338 2.03649
37 -7.6964 1.95605
38 -7.6725 1.87194
39 -7.4153 0.11836
40 -2.0392 0.00000
41 -1.0959 0.00000
42 0.3981 0.00000
43 0.7960 0.00000
44 0.9703 0.00000
45 1.2818 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.9003 2.00000
2 -31.2256 2.00000
3 -30.5605 2.00000
4 -30.5385 2.00000
5 -30.4300 2.00000
6 -29.6955 2.00000
7 -29.1678 2.00000
8 -28.9503 2.00000
9 -26.6944 2.00000
10 -21.2493 2.00000
11 -15.2536 2.00000
12 -14.7353 2.00000
13 -13.7962 2.00000
14 -13.3882 2.00000
15 -13.1452 2.00000
16 -12.7437 2.00000
17 -12.6870 2.00000
18 -12.3557 2.00000
19 -11.9053 2.00000
20 -11.5885 2.00000
21 -11.4177 2.00000
22 -11.4085 2.00000
23 -11.3448 2.00000
24 -11.1079 2.00000
25 -10.8711 2.00000
26 -10.7898 2.00000
27 -10.5642 2.00000
28 -10.3846 2.00000
29 -10.2193 2.00000
30 -10.0811 2.00000
31 -9.9144 2.00000
32 -9.3485 2.00000
33 -9.1077 2.00000
34 -8.8715 2.00000
35 -8.7197 2.00000
36 -7.7356 2.03898
37 -7.6982 1.96129
38 -7.6749 1.88174
39 -7.4173 0.12652
40 -2.0510 0.00000
41 -1.0621 0.00000
42 0.4025 0.00000
43 0.7859 0.00000
44 1.0341 0.00000
45 1.0934 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.9003 2.00000
2 -31.2252 2.00000
3 -30.5608 2.00000
4 -30.5385 2.00000
5 -30.4300 2.00000
6 -29.6954 2.00000
7 -29.1680 2.00000
8 -28.9503 2.00000
9 -26.6944 2.00000
10 -21.2493 2.00000
11 -15.2537 2.00000
12 -14.7356 2.00000
13 -13.7960 2.00000
14 -13.3878 2.00000
15 -13.1447 2.00000
16 -12.7445 2.00000
17 -12.6872 2.00000
18 -12.3560 2.00000
19 -11.9053 2.00000
20 -11.5884 2.00000
21 -11.4166 2.00000
22 -11.4090 2.00000
23 -11.3427 2.00000
24 -11.1081 2.00000
25 -10.8716 2.00000
26 -10.7905 2.00000
27 -10.5649 2.00000
28 -10.3849 2.00000
29 -10.2176 2.00000
30 -10.0813 2.00000
31 -9.9167 2.00000
32 -9.3485 2.00000
33 -9.1070 2.00000
34 -8.8715 2.00000
35 -8.7202 2.00000
36 -7.7357 2.03907
37 -7.6982 1.96143
38 -7.6741 1.87837
39 -7.4172 0.12618
40 -2.0408 0.00000
41 -0.9758 0.00000
42 -0.0186 0.00000
43 0.9436 0.00000
44 1.0631 0.00000
45 1.3197 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.9003 2.00000
2 -31.2252 2.00000
3 -30.5608 2.00000
4 -30.5385 2.00000
5 -30.4302 2.00000
6 -29.6954 2.00000
7 -29.1677 2.00000
8 -28.9503 2.00000
9 -26.6944 2.00000
10 -21.2493 2.00000
11 -15.2536 2.00000
12 -14.7354 2.00000
13 -13.7961 2.00000
14 -13.3882 2.00000
15 -13.1454 2.00000
16 -12.7440 2.00000
17 -12.6869 2.00000
18 -12.3560 2.00000
19 -11.9056 2.00000
20 -11.5886 2.00000
21 -11.4173 2.00000
22 -11.4084 2.00000
23 -11.3446 2.00000
24 -11.1076 2.00000
25 -10.8712 2.00000
26 -10.7898 2.00000
27 -10.5640 2.00000
28 -10.3850 2.00000
29 -10.2194 2.00000
30 -10.0815 2.00000
31 -9.9143 2.00000
32 -9.3485 2.00000
33 -9.1077 2.00000
34 -8.8713 2.00000
35 -8.7194 2.00000
36 -7.7358 2.03929
37 -7.6982 1.96136
38 -7.6744 1.87968
39 -7.4165 0.12319
40 -2.0419 0.00000
41 -1.0613 0.00000
42 0.4013 0.00000
43 0.5652 0.00000
44 1.0500 0.00000
45 1.3373 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.9003 2.00000
2 -31.2251 2.00000
3 -30.5606 2.00000
4 -30.5386 2.00000
5 -30.4299 2.00000
6 -29.6954 2.00000
7 -29.1678 2.00000
8 -28.9504 2.00000
9 -26.6943 2.00000
10 -21.2493 2.00000
11 -15.2536 2.00000
12 -14.7355 2.00000
13 -13.7961 2.00000
14 -13.3877 2.00000
15 -13.1448 2.00000
16 -12.7443 2.00000
17 -12.6871 2.00000
18 -12.3558 2.00000
19 -11.9051 2.00000
20 -11.5887 2.00000
21 -11.4167 2.00000
22 -11.4086 2.00000
23 -11.3429 2.00000
24 -11.1080 2.00000
25 -10.8714 2.00000
26 -10.7905 2.00000
27 -10.5645 2.00000
28 -10.3850 2.00000
29 -10.2176 2.00000
30 -10.0814 2.00000
31 -9.9166 2.00000
32 -9.3483 2.00000
33 -9.1065 2.00000
34 -8.8714 2.00000
35 -8.7204 2.00000
36 -7.7349 2.03805
37 -7.6981 1.96116
38 -7.6740 1.87799
39 -7.4180 0.12959
40 -2.0486 0.00000
41 -0.9465 0.00000
42 0.0382 0.00000
43 0.9534 0.00000
44 1.1382 0.00000
45 1.1722 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.9002 2.00000
2 -31.2254 2.00000
3 -30.5605 2.00000
4 -30.5385 2.00000
5 -30.4300 2.00000
6 -29.6954 2.00000
7 -29.1675 2.00000
8 -28.9505 2.00000
9 -26.6944 2.00000
10 -21.2493 2.00000
11 -15.2538 2.00000
12 -14.7356 2.00000
13 -13.7961 2.00000
14 -13.3877 2.00000
15 -13.1451 2.00000
16 -12.7441 2.00000
17 -12.6870 2.00000
18 -12.3558 2.00000
19 -11.9052 2.00000
20 -11.5887 2.00000
21 -11.4167 2.00000
22 -11.4089 2.00000
23 -11.3428 2.00000
24 -11.1080 2.00000
25 -10.8715 2.00000
26 -10.7903 2.00000
27 -10.5648 2.00000
28 -10.3848 2.00000
29 -10.2176 2.00000
30 -10.0815 2.00000
31 -9.9164 2.00000
32 -9.3486 2.00000
33 -9.1070 2.00000
34 -8.8713 2.00000
35 -8.7203 2.00000
36 -7.7353 2.03859
37 -7.6982 1.96146
38 -7.6738 1.87708
39 -7.4168 0.12456
40 -2.0404 0.00000
41 -0.9453 0.00000
42 0.0382 0.00000
43 0.6966 0.00000
44 1.1149 0.00000
45 1.1941 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.9002 2.00000
2 -31.2253 2.00000
3 -30.5607 2.00000
4 -30.5383 2.00000
5 -30.4301 2.00000
6 -29.6956 2.00000
7 -29.1676 2.00000
8 -28.9502 2.00000
9 -26.6943 2.00000
10 -21.2492 2.00000
11 -15.2535 2.00000
12 -14.7353 2.00000
13 -13.7960 2.00000
14 -13.3884 2.00000
15 -13.1453 2.00000
16 -12.7437 2.00000
17 -12.6866 2.00000
18 -12.3556 2.00000
19 -11.9055 2.00000
20 -11.5884 2.00000
21 -11.4176 2.00000
22 -11.4084 2.00000
23 -11.3448 2.00000
24 -11.1077 2.00000
25 -10.8714 2.00000
26 -10.7897 2.00000
27 -10.5639 2.00000
28 -10.3847 2.00000
29 -10.2194 2.00000
30 -10.0812 2.00000
31 -9.9141 2.00000
32 -9.3482 2.00000
33 -9.1079 2.00000
34 -8.8713 2.00000
35 -8.7199 2.00000
36 -7.7353 2.03852
37 -7.6979 1.96052
38 -7.6743 1.87933
39 -7.4174 0.12693
40 -2.0498 0.00000
41 -1.0309 0.00000
42 0.4217 0.00000
43 0.6553 0.00000
44 1.0092 0.00000
45 1.2884 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.8993 2.00000
2 -31.2243 2.00000
3 -30.5595 2.00000
4 -30.5375 2.00000
5 -30.4291 2.00000
6 -29.6942 2.00000
7 -29.1667 2.00000
8 -28.9492 2.00000
9 -26.6931 2.00000
10 -21.2489 2.00000
11 -15.2532 2.00000
12 -14.7349 2.00000
13 -13.7954 2.00000
14 -13.3872 2.00000
15 -13.1444 2.00000
16 -12.7433 2.00000
17 -12.6860 2.00000
18 -12.3550 2.00000
19 -11.9045 2.00000
20 -11.5878 2.00000
21 -11.4159 2.00000
22 -11.4078 2.00000
23 -11.3419 2.00000
24 -11.1069 2.00000
25 -10.8704 2.00000
26 -10.7893 2.00000
27 -10.5634 2.00000
28 -10.3835 2.00000
29 -10.2167 2.00000
30 -10.0804 2.00000
31 -9.9156 2.00000
32 -9.3474 2.00000
33 -9.1056 2.00000
34 -8.8700 2.00000
35 -8.7196 2.00000
36 -7.7336 2.03615
37 -7.6968 1.95721
38 -7.6727 1.87258
39 -7.4158 0.12032
40 -2.0458 0.00000
41 -0.9186 0.00000
42 0.0856 0.00000
43 0.7832 0.00000
44 1.1478 0.00000
45 1.2347 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 27.861 0.000 -0.001 0.000 0.000 -0.001 0.001
27.861 38.890 0.000 -0.001 0.001 0.000 -0.002 0.001
0.000 0.000 4.394 -0.000 0.001 8.200 -0.001 0.003
-0.001 -0.001 -0.000 4.397 0.000 -0.001 8.206 0.000
0.000 0.001 0.001 0.000 4.397 0.003 0.000 8.206
0.000 0.000 8.200 -0.001 0.003 15.313 -0.001 0.005
-0.001 -0.002 -0.001 8.206 0.000 -0.001 15.323 0.000
0.001 0.001 0.003 0.000 8.206 0.005 0.000 15.324
total augmentation occupancy for first ion, spin component: 1
12.864 -6.972 1.406 0.177 -0.575 -0.598 -0.074 0.247
-6.972 4.009 -0.941 -0.116 0.388 0.382 0.046 -0.159
1.406 -0.941 4.800 -0.192 0.608 -1.510 0.082 -0.269
0.177 -0.116 -0.192 6.541 0.089 0.082 -2.254 -0.036
-0.575 0.388 0.608 0.089 6.382 -0.269 -0.036 -2.183
-0.598 0.382 -1.510 0.082 -0.269 0.502 -0.034 0.115
-0.074 0.046 0.082 -2.254 -0.036 -0.034 0.813 0.015
0.247 -0.159 -0.269 -0.036 -2.183 0.115 0.015 0.782
------------------------ 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 815.04650 2432.82073 -1457.82884 -199.54723 108.42269 -248.66307
Hartree 2515.44951 4270.46599 617.99387 -186.18518 103.85465 -181.12601
E(xc) -407.09516 -407.66965 -408.24400 0.21609 0.06375 -0.34236
Local -4384.30794 -7821.60905 -256.18136 387.86110 -219.77865 430.39122
n-local -300.82196 -312.10762 -304.38250 -2.65197 -1.48833 2.18733
augment 146.12812 155.31307 151.45479 0.64313 1.55798 -1.06869
Kinetic 1586.19235 1650.65538 1627.24946 -1.05803 7.63773 -1.93419
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3299480 -12.0525280 -9.8599441 -0.7220756 0.2698222 -0.5557652
in kB -14.9482312 -19.3102871 -15.7973789 -1.1568932 0.4323029 -0.8904344
external PRESSURE = -16.6852991 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 -.426E+02 -.527E+01 -.316E+02 0.437E+02 0.557E+01 0.437E+00 -.120E+01 -.248E+00 0.768E-02 -.145E-01 -.105E-02
0.298E+02 0.182E+02 -.267E+00 -.343E+02 -.252E+02 0.169E+01 0.453E+01 0.706E+01 -.140E+01 -.414E-02 0.172E-01 0.555E-03
0.708E+02 -.101E+02 -.485E+02 -.882E+02 -.686E+01 0.557E+02 0.173E+02 0.169E+02 -.717E+01 -.693E-04 0.107E-01 0.742E-03
0.204E+02 -.215E+03 0.344E+03 -.159E+02 0.239E+03 -.390E+03 -.442E+01 -.244E+02 0.454E+02 0.394E-02 -.176E-01 0.759E-02
-.143E+03 -.224E+03 -.310E+03 0.169E+03 0.249E+03 0.347E+03 -.263E+02 -.250E+02 -.369E+02 -.870E-03 -.198E-01 -.813E-02
0.387E+03 -.976E+02 -.105E+03 -.438E+03 0.929E+02 0.119E+03 0.507E+02 0.468E+01 -.133E+02 0.152E-01 -.868E-02 -.291E-02
0.358E+03 0.624E+00 -.236E+03 -.394E+03 0.160E+02 0.259E+03 0.352E+02 -.162E+02 -.229E+02 0.149E-01 0.174E-01 -.506E-02
-.385E+02 0.286E+03 -.329E+03 0.541E+02 -.320E+03 0.363E+03 -.154E+02 0.339E+02 -.333E+02 -.196E-01 0.102E-01 0.594E-02
-.464E+03 -.155E+03 0.571E+02 0.513E+03 0.164E+03 -.665E+02 -.490E+02 -.888E+01 0.941E+01 -.478E-01 0.231E-02 0.906E-02
0.282E+03 0.198E+03 0.322E+03 -.309E+03 -.218E+03 -.356E+03 0.278E+02 0.194E+02 0.337E+02 -.577E-03 0.108E-01 0.161E-02
-.183E+03 0.652E+02 0.346E+03 0.214E+03 -.630E+02 -.371E+03 -.309E+02 -.213E+01 0.247E+02 -.389E-01 0.406E-01 -.817E-02
-.356E+03 0.169E+03 -.309E+02 0.360E+03 -.172E+03 0.322E+02 -.382E+01 0.220E+01 -.136E+01 -.700E-02 0.882E-02 -.634E-03
-----------------------------------------------------------------------------------------------
-.587E+01 -.633E+01 0.339E+01 0.114E-12 0.284E-13 0.149E-12 0.598E+01 0.625E+01 -.339E+01 -.773E-01 0.575E-01 -.463E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.01735 7.57015 5.39107 -0.080198 -0.098189 0.057765
3.18827 3.93885 5.13662 -0.018165 0.030450 0.022829
3.82238 5.93134 5.27219 -0.082148 -0.038263 0.008499
3.16212 8.29736 3.99963 0.068716 -0.042973 -0.043868
3.82630 8.32129 6.51629 0.012289 0.036217 0.030505
1.50216 7.43202 5.78321 -0.005254 -0.085617 -0.009705
1.98507 4.64239 5.94516 -0.385304 0.461306 0.318047
3.66983 2.87748 6.20457 0.114783 -0.071422 0.254810
5.13160 6.28749 5.01560 -0.039144 -0.115251 0.037143
2.27559 3.30448 3.98838 0.042803 -0.056428 -0.262690
4.56046 4.00457 4.18620 0.234414 0.050720 -0.333658
6.10290 3.12012 5.03378 0.137208 -0.070550 -0.079676
-----------------------------------------------------------------------------------
total drift: 0.026068 -0.021263 -0.005985
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.8786155547 eV
energy without entropy= -58.8892170320 energy(sigma->0) = -58.88214938
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.629 0.945 0.499 2.073
2 0.596 0.907 0.517 2.019
3 1.050 1.883 0.025 2.958
4 1.477 3.744 0.006 5.227
5 1.477 3.744 0.006 5.227
6 1.477 3.744 0.007 5.228
7 1.475 3.752 0.006 5.233
8 1.475 3.754 0.006 5.235
9 1.498 3.625 0.014 5.136
10 1.474 3.752 0.006 5.232
11 1.490 3.678 0.006 5.174
12 1.502 3.535 0.001 5.038
--------------------------------------------------
tot 15.62 37.06 1.10 53.78
total amount of memory used by VASP MPI-rank0 241663. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1615. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 205.626
User time (sec): 204.459
System time (sec): 1.168
Elapsed time (sec): 206.213
Maximum memory used (kb): 929932.
Average memory used (kb): N/A
Minor page faults: 223642
Major page faults: 0
Voluntary context switches: 5154