./iterations/neb0_image06_iter68_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 02:48:45
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.305 0.770 0.539- 6 1.57 4 1.58 5 1.59 3 1.88
2 0.332 0.349 0.509- 8 1.58 10 1.60 7 1.63 11 1.66
3 0.419 0.621 0.553- 9 1.35 1 1.88
4 0.315 0.838 0.397- 1 1.58
5 0.375 0.853 0.654- 1 1.59
6 0.155 0.740 0.575- 1 1.57
7 0.231 0.457 0.577- 2 1.63
8 0.355 0.251 0.631- 2 1.58
9 0.533 0.662 0.494- 3 1.35
10 0.239 0.275 0.401- 2 1.60
11 0.413 0.455 0.410- 2 1.66
12 0.552 0.302 0.508-
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)
0.305242060 0.769725250 0.538635010
0.332275690 0.348843070 0.508703590
0.418611750 0.620958940 0.553101560
0.315338150 0.837754600 0.396639840
0.375451940 0.853307070 0.653825850
0.155051140 0.739867400 0.574749730
0.230860170 0.456742950 0.576891220
0.354514040 0.251106520 0.631436140
0.533184840 0.662348000 0.493944370
0.239237550 0.274991810 0.401289740
0.412971600 0.454790580 0.410072000
0.551664810 0.302315590 0.507981720
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)
0.30524206 0.76972525 0.53863501
0.33227569 0.34884307 0.50870359
0.41861175 0.62095894 0.55310156
0.31533815 0.83775460 0.39663984
0.37545194 0.85330707 0.65382585
0.15505114 0.73986740 0.57474973
0.23086017 0.45674295 0.57689122
0.35451404 0.25110652 0.63143614
0.53318484 0.66234800 0.49394437
0.23923755 0.27499181 0.40128974
0.41297160 0.45479058 0.41007200
0.55166481 0.30231559 0.50798172
position of ions in cartesian coordinates (Angst):
3.05242060 7.69725250 5.38635010
3.32275690 3.48843070 5.08703590
4.18611750 6.20958940 5.53101560
3.15338150 8.37754600 3.96639840
3.75451940 8.53307070 6.53825850
1.55051140 7.39867400 5.74749730
2.30860170 4.56742950 5.76891220
3.54514040 2.51106520 6.31436140
5.33184840 6.62348000 4.93944370
2.39237550 2.74991810 4.01289740
4.12971600 4.54790580 4.10072000
5.51664810 3.02315590 5.07981720
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2276
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 : 912
total energy-change (2. order) : 0.7891347E+03 (-0.2591908E+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 = 1738.25137982
-Hartree energ DENC = -7242.78493442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80742806
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00004932
eigenvalues EBANDS = -453.95298773
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 789.13470507 eV
energy without entropy = 789.13475439 energy(sigma->0) = 789.13472151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6887572E+03 (-0.6719199E+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 = 1738.25137982
-Hartree energ DENC = -7242.78493442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80742806
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00320528
eigenvalues EBANDS = -1142.71347412
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.37747327 eV
energy without entropy = 100.37426799 energy(sigma->0) = 100.37640485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) :-0.1622314E+03 (-0.1616893E+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 = 1738.25137982
-Hartree energ DENC = -7242.78493442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80742806
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00599110
eigenvalues EBANDS = -1304.94763120
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.85389798 eV
energy without entropy = -61.85988909 energy(sigma->0) = -61.85589502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4502858E+01 (-0.4475759E+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 = 1738.25137982
-Hartree energ DENC = -7242.78493442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80742806
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162641
eigenvalues EBANDS = -1309.45612426
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.35675574 eV
energy without entropy = -66.36838215 energy(sigma->0) = -66.36063121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.8230565E-01 (-0.8218227E-01)
number of electron 75.9999799 magnetization
augmentation part 12.0749244 magnetization
Broyden mixing:
rms(total) = 0.19927E+01 rms(broyden)= 0.19892E+01
rms(prec ) = 0.24197E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7242.78493442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.80742806
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1309.53839986
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.43906139 eV
energy without entropy = -66.45065774 energy(sigma->0) = -66.44292684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) : 0.4234990E+01 (-0.5456967E+01)
number of electron 75.9999801 magnetization
augmentation part 10.9706997 magnetization
Broyden mixing:
rms(total) = 0.21702E+01 rms(broyden)= 0.21622E+01
rms(prec ) = 0.28585E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4623
0.4623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7344.01899044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61630335
PAW double counting = 6464.27537139 -6479.16867521
entropy T*S EENTRO = 0.01730558
eigenvalues EBANDS = -1207.90927012
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.20407185 eV
energy without entropy = -62.22137743 energy(sigma->0) = -62.20984038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.5322894E+00 (-0.8230153E+01)
number of electron 75.9999808 magnetization
augmentation part 11.2845864 magnetization
Broyden mixing:
rms(total) = 0.10279E+01 rms(broyden)= 0.10167E+01
rms(prec ) = 0.13176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8096
1.3038 0.3155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7342.28820387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.45697420
PAW double counting = 6858.94761629 -6872.92987194
entropy T*S EENTRO = 0.01159670
eigenvalues EBANDS = -1209.85377748
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.67178247 eV
energy without entropy = -61.68337918 energy(sigma->0) = -61.67564804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 934
total energy-change (2. order) : 0.1109333E+01 (-0.1066561E+00)
number of electron 75.9999808 magnetization
augmentation part 11.2068662 magnetization
Broyden mixing:
rms(total) = 0.64682E+00 rms(broyden)= 0.64605E+00
rms(prec ) = 0.91126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1153
0.3372 1.0093 1.9993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7352.51279527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.13546940
PAW double counting = 7839.70100583 -7852.87031016
entropy T*S EENTRO = 0.01159661
eigenvalues EBANDS = -1200.01129914
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.56244912 eV
energy without entropy = -60.57404573 energy(sigma->0) = -60.56631466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.6352465E+00 (-0.4679251E+00)
number of electron 75.9999787 magnetization
augmentation part 11.0120915 magnetization
Broyden mixing:
rms(total) = 0.13410E+01 rms(broyden)= 0.13349E+01
rms(prec ) = 0.19602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8531
1.9593 1.0169 0.3307 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7356.58854912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57276761
PAW double counting = 8681.61351579 -8693.81991638
entropy T*S EENTRO = -0.09652389
eigenvalues EBANDS = -1196.59238022
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.92720259 eV
energy without entropy = -59.83067871 energy(sigma->0) = -59.89502796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.2413845E+00 (-0.5345030E+00)
number of electron 75.9999807 magnetization
augmentation part 11.1820649 magnetization
Broyden mixing:
rms(total) = 0.34560E+00 rms(broyden)= 0.32883E+00
rms(prec ) = 0.52442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9016
2.0067 1.1291 0.8772 0.3196 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7356.66395706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58098991
PAW double counting = 8645.15350584 -8657.37394396
entropy T*S EENTRO = 0.04181706
eigenvalues EBANDS = -1196.40811353
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68581814 eV
energy without entropy = -59.72763519 energy(sigma->0) = -59.69975716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 819
total energy-change (2. order) : 0.2720498E-01 (-0.1650798E-01)
number of electron 75.9999807 magnetization
augmentation part 11.1448982 magnetization
Broyden mixing:
rms(total) = 0.10516E+00 rms(broyden)= 0.10391E+00
rms(prec ) = 0.14724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9404
1.6575 1.6575 0.9201 0.9201 0.3195 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7357.13814688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58743491
PAW double counting = 8707.74945083 -8719.83892048
entropy T*S EENTRO = -0.00686087
eigenvalues EBANDS = -1195.99545426
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65861316 eV
energy without entropy = -59.65175229 energy(sigma->0) = -59.65632620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1476917E+00 (-0.5475122E-01)
number of electron 75.9999808 magnetization
augmentation part 11.1980778 magnetization
Broyden mixing:
rms(total) = 0.38261E+00 rms(broyden)= 0.38173E+00
rms(prec ) = 0.58633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9607
2.0303 1.6992 1.0950 0.7070 0.7070 0.3197 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7357.03697779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56758447
PAW double counting = 8689.04232414 -8701.07115849
entropy T*S EENTRO = 0.03306455
eigenvalues EBANDS = -1196.32502535
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.80630487 eV
energy without entropy = -59.83936941 energy(sigma->0) = -59.81732638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1032536E+00 (-0.5025247E-02)
number of electron 75.9999807 magnetization
augmentation part 11.1904900 magnetization
Broyden mixing:
rms(total) = 0.40186E+00 rms(broyden)= 0.40170E+00
rms(prec ) = 0.60823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9759
2.4197 1.9010 1.0770 0.6967 0.6967 0.3203 0.1670 0.5290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7358.07233828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65283523
PAW double counting = 8710.93838471 -8722.95300585
entropy T*S EENTRO = 0.06021563
eigenvalues EBANDS = -1195.31302634
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70305130 eV
energy without entropy = -59.76326692 energy(sigma->0) = -59.72312317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.6431700E-01 (-0.3059512E-01)
number of electron 75.9999807 magnetization
augmentation part 11.1123714 magnetization
Broyden mixing:
rms(total) = 0.30783E+00 rms(broyden)= 0.30212E+00
rms(prec ) = 0.41182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8964
2.3585 1.9308 1.0253 0.7868 0.7868 0.5502 0.3196 0.1668 0.1431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7358.27168302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69026481
PAW double counting = 8716.01264417 -8727.99798143
entropy T*S EENTRO = -0.05897834
eigenvalues EBANDS = -1194.99688410
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.63873430 eV
energy without entropy = -59.57975596 energy(sigma->0) = -59.61907485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 819
total energy-change (2. order) : 0.1220008E-02 (-0.3990677E-02)
number of electron 75.9999807 magnetization
augmentation part 11.1387433 magnetization
Broyden mixing:
rms(total) = 0.90351E-01 rms(broyden)= 0.89708E-01
rms(prec ) = 0.10304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9644
2.5028 2.0378 1.2824 1.0294 0.9037 0.5695 0.5695 0.3181 0.1670 0.2637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7358.19746280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.67658637
PAW double counting = 8709.91362033 -8721.90301470
entropy T*S EENTRO = -0.02818252
eigenvalues EBANDS = -1195.08294458
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.63751429 eV
energy without entropy = -59.60933177 energy(sigma->0) = -59.62812012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 908
total energy-change (2. order) :-0.1848196E-01 (-0.3397516E-02)
number of electron 75.9999807 magnetization
augmentation part 11.1644847 magnetization
Broyden mixing:
rms(total) = 0.18425E+00 rms(broyden)= 0.18295E+00
rms(prec ) = 0.27916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9842
2.4524 2.4096 1.4508 0.9819 0.9819 0.6385 0.6385 0.5259 0.1670 0.3176
0.2616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7358.04959715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66006285
PAW double counting = 8696.37218814 -8708.36363861
entropy T*S EENTRO = 0.00905535
eigenvalues EBANDS = -1195.26795044
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65599625 eV
energy without entropy = -59.66505160 energy(sigma->0) = -59.65901470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) :-0.1241101E-01 (-0.9409610E-03)
number of electron 75.9999807 magnetization
augmentation part 11.1759945 magnetization
Broyden mixing:
rms(total) = 0.27466E+00 rms(broyden)= 0.27438E+00
rms(prec ) = 0.41155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
2.8571 2.3715 1.5747 1.0515 1.0515 0.7006 0.7006 0.5987 0.5987 0.3181
0.1670 0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7357.80755737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64557284
PAW double counting = 8688.90835733 -8700.90306180
entropy T*S EENTRO = 0.02769130
eigenvalues EBANDS = -1195.52329317
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66840726 eV
energy without entropy = -59.69609856 energy(sigma->0) = -59.67763769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 963
total energy-change (2. order) : 0.2393163E-01 (-0.2535290E-02)
number of electron 75.9999806 magnetization
augmentation part 11.1515302 magnetization
Broyden mixing:
rms(total) = 0.70231E-01 rms(broyden)= 0.68773E-01
rms(prec ) = 0.99950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9619
2.8933 2.3735 1.4798 1.0985 1.0985 0.6390 0.6390 0.5753 0.5753 0.1670
0.3178 0.3873 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7357.64114187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64820370
PAW double counting = 8690.98135546 -8702.97270930
entropy T*S EENTRO = -0.02234860
eigenvalues EBANDS = -1195.62171861
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64447562 eV
energy without entropy = -59.62212702 energy(sigma->0) = -59.63702609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1113535E-01 (-0.5572260E-04)
number of electron 75.9999805 magnetization
augmentation part 11.1506522 magnetization
Broyden mixing:
rms(total) = 0.55212E-01 rms(broyden)= 0.55069E-01
rms(prec ) = 0.79822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0646
3.1546 2.2918 1.8671 0.9829 0.9829 1.0360 1.0360 0.9407 0.6096 0.6096
0.6478 0.3180 0.1670 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7357.56892221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63805686
PAW double counting = 8691.18775335 -8703.17624631
entropy T*S EENTRO = -0.02477445
eigenvalues EBANDS = -1195.69536182
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65561097 eV
energy without entropy = -59.63083652 energy(sigma->0) = -59.64735282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.5131219E-02 (-0.1212825E-02)
number of electron 75.9999804 magnetization
augmentation part 11.1354768 magnetization
Broyden mixing:
rms(total) = 0.86481E-01 rms(broyden)= 0.85649E-01
rms(prec ) = 0.12944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1255
3.1441 2.7989 2.1545 1.4454 1.4454 0.9236 0.9236 0.9037 0.6229 0.6229
0.6293 0.1670 0.3180 0.5241 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7357.38751309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.63225060
PAW double counting = 8698.48696924 -8710.47324529
entropy T*S EENTRO = -0.04939388
eigenvalues EBANDS = -1195.85369338
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66074219 eV
energy without entropy = -59.61134832 energy(sigma->0) = -59.64427757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2199518E-03 (-0.2935944E-03)
number of electron 75.9999805 magnetization
augmentation part 11.1442088 magnetization
Broyden mixing:
rms(total) = 0.11190E-01 rms(broyden)= 0.10488E-01
rms(prec ) = 0.13885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1959
4.8743 2.6507 2.1579 1.1522 1.1522 1.0112 1.0112 0.9535 0.9535 0.6224
0.6224 0.6136 0.6136 0.3180 0.1670 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7357.30082061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62745148
PAW double counting = 8701.18099889 -8713.16791456
entropy T*S EENTRO = -0.03316398
eigenvalues EBANDS = -1195.95139699
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66096215 eV
energy without entropy = -59.62779817 energy(sigma->0) = -59.64990749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 971
total energy-change (2. order) :-0.1433137E-02 (-0.2936062E-04)
number of electron 75.9999805 magnetization
augmentation part 11.1417722 magnetization
Broyden mixing:
rms(total) = 0.26839E-01 rms(broyden)= 0.26824E-01
rms(prec ) = 0.40517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2125
5.0453 2.7186 2.0659 1.1735 1.1735 1.2489 1.1076 1.1076 0.9007 0.9007
0.6181 0.6181 0.5963 0.5923 0.1670 0.3180 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7357.30268590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62676692
PAW double counting = 8700.63545141 -8712.62196412
entropy T*S EENTRO = -0.03742052
eigenvalues EBANDS = -1195.94642669
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66239528 eV
energy without entropy = -59.62497477 energy(sigma->0) = -59.64992178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.3809552E-03 (-0.1882876E-04)
number of electron 75.9999805 magnetization
augmentation part 11.1407546 magnetization
Broyden mixing:
rms(total) = 0.34658E-01 rms(broyden)= 0.34646E-01
rms(prec ) = 0.52251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
5.0653 2.6610 2.2611 1.1926 1.1926 1.3752 1.3752 0.9403 0.9403 0.9579
0.6196 0.6196 0.6976 0.6976 0.6109 0.1670 0.3180 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7357.30418866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62660987
PAW double counting = 8699.37450261 -8711.36074749
entropy T*S EENTRO = -0.03881035
eigenvalues EBANDS = -1195.94402583
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66277624 eV
energy without entropy = -59.62396589 energy(sigma->0) = -59.64983945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) : 0.1371722E-03 (-0.2608336E-04)
number of electron 75.9999805 magnetization
augmentation part 11.1430183 magnetization
Broyden mixing:
rms(total) = 0.13549E-01 rms(broyden)= 0.13454E-01
rms(prec ) = 0.20100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3064
6.0336 2.7960 2.3458 1.7773 1.7773 1.1343 1.1343 1.1146 0.9766 0.9766
0.6177 0.6177 0.7310 0.7310 0.6569 0.6569 0.1670 0.3180 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7357.34079439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62829430
PAW double counting = 8699.22424013 -8711.21114636
entropy T*S EENTRO = -0.03456600
eigenvalues EBANDS = -1195.91255035
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66263907 eV
energy without entropy = -59.62807306 energy(sigma->0) = -59.65111706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 686
total energy-change (2. order) :-0.6712878E-03 (-0.5719952E-04)
number of electron 75.9999805 magnetization
augmentation part 11.1462797 magnetization
Broyden mixing:
rms(total) = 0.17478E-01 rms(broyden)= 0.17254E-01
rms(prec ) = 0.25947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
6.3743 3.5847 2.5077 1.9423 1.4613 1.4613 1.0987 1.0987 0.9646 0.9646
0.9812 0.6195 0.6195 0.7122 0.6745 0.6745 0.5757 0.3180 0.1670 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7357.36652927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62895436
PAW double counting = 8698.90993229 -8710.89807056
entropy T*S EENTRO = -0.02879929
eigenvalues EBANDS = -1195.89268149
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66331035 eV
energy without entropy = -59.63451106 energy(sigma->0) = -59.65371059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1493266E-03 (-0.2697998E-05)
number of electron 75.9999805 magnetization
augmentation part 11.1457204 magnetization
Broyden mixing:
rms(total) = 0.11958E-01 rms(broyden)= 0.11956E-01
rms(prec ) = 0.18034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
7.0269 3.0616 2.4633 2.1491 1.9606 1.9606 1.1047 1.1047 0.9790 0.9790
1.0308 0.6182 0.6182 0.7746 0.7746 0.6826 0.6826 0.6059 0.1670 0.3180
0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7357.35961639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62865738
PAW double counting = 8699.02399428 -8711.01195992
entropy T*S EENTRO = -0.02997967
eigenvalues EBANDS = -1195.89843896
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66345968 eV
energy without entropy = -59.63348001 energy(sigma->0) = -59.65346646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.7713341E-05 (-0.1411333E-04)
number of electron 75.9999805 magnetization
augmentation part 11.1438659 magnetization
Broyden mixing:
rms(total) = 0.53988E-02 rms(broyden)= 0.52254E-02
rms(prec ) = 0.78197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4395
7.5012 3.5252 2.4771 2.4771 1.7241 1.7241 1.3188 1.3188 1.0737 1.0737
0.9160 0.9160 0.8576 0.8576 0.6181 0.6181 0.6615 0.6615 0.6040 0.1670
0.3180 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7357.34361188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62819366
PAW double counting = 8699.01452785 -8711.00253179
entropy T*S EENTRO = -0.03344707
eigenvalues EBANDS = -1195.91048179
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66346739 eV
energy without entropy = -59.63002033 energy(sigma->0) = -59.65231837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 579
total energy-change (2. order) :-0.7573294E-04 (-0.1033839E-05)
number of electron 75.9999805 magnetization
augmentation part 11.1442734 magnetization
Broyden mixing:
rms(total) = 0.16684E-02 rms(broyden)= 0.16683E-02
rms(prec ) = 0.24588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
7.7145 3.7660 2.7856 2.4599 1.7507 1.7507 1.6865 1.0783 1.0783 1.0469
1.0469 0.9797 0.9797 0.9190 0.6181 0.6181 0.8054 0.6695 0.6695 0.6077
0.1670 0.3180 0.2597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7357.34219752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62809917
PAW double counting = 8699.04155748 -8711.02976521
entropy T*S EENTRO = -0.03271842
eigenvalues EBANDS = -1195.91240223
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66354313 eV
energy without entropy = -59.63082470 energy(sigma->0) = -59.65263699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.1277098E-04 (-0.3843242E-06)
number of electron 75.9999805 magnetization
augmentation part 11.1445439 magnetization
Broyden mixing:
rms(total) = 0.81171E-03 rms(broyden)= 0.78845E-03
rms(prec ) = 0.11869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
7.8069 4.0735 2.6409 2.2851 1.9065 1.9065 1.8568 1.0744 1.0744 1.0549
1.0549 0.1670 0.2597 0.3180 0.9628 0.9628 0.8991 0.8991 0.6181 0.6181
0.6683 0.6683 0.7171 0.6089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7357.34166634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62812781
PAW double counting = 8699.07998736 -8711.06833584
entropy T*S EENTRO = -0.03224136
eigenvalues EBANDS = -1195.91331113
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66355590 eV
energy without entropy = -59.63131454 energy(sigma->0) = -59.65280878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.6621751E-05 (-0.3654286E-07)
number of electron 75.9999805 magnetization
augmentation part 11.1445439 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1738.25137982
-Hartree energ DENC = -7357.34165540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62816406
PAW double counting = 8699.09708547 -8711.08543824
entropy T*S EENTRO = -0.03215134
eigenvalues EBANDS = -1195.91345068
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66356252 eV
energy without entropy = -59.63141118 energy(sigma->0) = -59.65284541
--------------------------------------------------------------------------------------------------------
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 -96.7928 2 -95.8228 3 -77.6035 4 -86.6942 5 -86.7035
6 -86.6654 7 -85.1155 8 -85.1473 9 -88.6184 10 -85.1173
11 -86.0513 12 -83.2439
E-fermi : -7.0961 XC(G=0): -2.2001 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.4120 2.00000
2 -31.3062 2.00000
3 -30.6660 2.00000
4 -30.6334 2.00000
5 -30.2543 2.00000
6 -29.5249 2.00000
7 -29.0662 2.00000
8 -28.9663 2.00000
9 -26.1365 2.00000
10 -21.0089 2.00000
11 -15.3618 2.00000
12 -13.9740 2.00000
13 -13.9534 2.00000
14 -13.5728 2.00000
15 -13.2370 2.00000
16 -12.8746 2.00000
17 -12.7442 2.00000
18 -12.0870 2.00000
19 -11.7927 2.00000
20 -11.6402 2.00000
21 -11.5833 2.00000
22 -11.5144 2.00000
23 -11.4882 2.00000
24 -11.0331 2.00000
25 -10.9131 2.00000
26 -10.7187 2.00000
27 -10.5539 2.00000
28 -10.4971 2.00000
29 -10.1302 2.00000
30 -10.0789 2.00000
31 -9.9011 2.00000
32 -9.2355 2.00000
33 -9.1789 2.00000
34 -8.9488 2.00000
35 -7.8938 2.00000
36 -7.6078 2.00178
37 -7.2614 1.99311
38 -7.1956 1.73745
39 -6.9943 0.24994
40 -1.6774 0.00000
41 -1.2417 0.00000
42 -0.1897 0.00000
43 0.6448 0.00000
44 0.9672 0.00000
45 1.2156 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.4131 2.00000
2 -31.3078 2.00000
3 -30.6673 2.00000
4 -30.6345 2.00000
5 -30.2553 2.00000
6 -29.5262 2.00000
7 -29.0676 2.00000
8 -28.9680 2.00000
9 -26.1380 2.00000
10 -21.0093 2.00000
11 -15.3625 2.00000
12 -13.9749 2.00000
13 -13.9542 2.00000
14 -13.5738 2.00000
15 -13.2379 2.00000
16 -12.8754 2.00000
17 -12.7454 2.00000
18 -12.0881 2.00000
19 -11.7938 2.00000
20 -11.6411 2.00000
21 -11.5844 2.00000
22 -11.5158 2.00000
23 -11.4897 2.00000
24 -11.0346 2.00000
25 -10.9146 2.00000
26 -10.7200 2.00000
27 -10.5554 2.00000
28 -10.4984 2.00000
29 -10.1312 2.00000
30 -10.0807 2.00000
31 -9.9023 2.00000
32 -9.2371 2.00000
33 -9.1806 2.00000
34 -8.9502 2.00000
35 -7.8957 2.00000
36 -7.6093 2.00172
37 -7.2629 1.99646
38 -7.1970 1.74531
39 -6.9965 0.26194
40 -1.6951 0.00000
41 -1.2090 0.00000
42 -0.1739 0.00000
43 0.6754 0.00000
44 0.7655 0.00000
45 1.2714 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.4132 2.00000
2 -31.3075 2.00000
3 -30.6675 2.00000
4 -30.6347 2.00000
5 -30.2552 2.00000
6 -29.5265 2.00000
7 -29.0675 2.00000
8 -28.9678 2.00000
9 -26.1379 2.00000
10 -21.0093 2.00000
11 -15.3626 2.00000
12 -13.9741 2.00000
13 -13.9539 2.00000
14 -13.5759 2.00000
15 -13.2382 2.00000
16 -12.8741 2.00000
17 -12.7458 2.00000
18 -12.0859 2.00000
19 -11.7954 2.00000
20 -11.6478 2.00000
21 -11.5771 2.00000
22 -11.5138 2.00000
23 -11.4896 2.00000
24 -11.0365 2.00000
25 -10.9146 2.00000
26 -10.7231 2.00000
27 -10.5559 2.00000
28 -10.4990 2.00000
29 -10.1311 2.00000
30 -10.0803 2.00000
31 -9.8999 2.00000
32 -9.2354 2.00000
33 -9.1807 2.00000
34 -8.9512 2.00000
35 -7.8968 2.00000
36 -7.6096 2.00170
37 -7.2627 1.99602
38 -7.1966 1.74320
39 -6.9969 0.26423
40 -1.6704 0.00000
41 -1.1313 0.00000
42 -0.4667 0.00000
43 0.7776 0.00000
44 1.0887 0.00000
45 1.3601 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.4131 2.00000
2 -31.3074 2.00000
3 -30.6675 2.00000
4 -30.6348 2.00000
5 -30.2555 2.00000
6 -29.5262 2.00000
7 -29.0675 2.00000
8 -28.9678 2.00000
9 -26.1380 2.00000
10 -21.0093 2.00000
11 -15.3626 2.00000
12 -13.9748 2.00000
13 -13.9541 2.00000
14 -13.5738 2.00000
15 -13.2382 2.00000
16 -12.8754 2.00000
17 -12.7453 2.00000
18 -12.0881 2.00000
19 -11.7937 2.00000
20 -11.6412 2.00000
21 -11.5843 2.00000
22 -11.5155 2.00000
23 -11.4896 2.00000
24 -11.0349 2.00000
25 -10.9147 2.00000
26 -10.7198 2.00000
27 -10.5556 2.00000
28 -10.4987 2.00000
29 -10.1314 2.00000
30 -10.0802 2.00000
31 -9.9027 2.00000
32 -9.2369 2.00000
33 -9.1806 2.00000
34 -8.9508 2.00000
35 -7.8957 2.00000
36 -7.6091 2.00172
37 -7.2629 1.99644
38 -7.1971 1.74569
39 -6.9966 0.26256
40 -1.6786 0.00000
41 -1.2180 0.00000
42 -0.1735 0.00000
43 0.5086 0.00000
44 0.8965 0.00000
45 1.2659 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.4132 2.00000
2 -31.3075 2.00000
3 -30.6673 2.00000
4 -30.6346 2.00000
5 -30.2554 2.00000
6 -29.5262 2.00000
7 -29.0674 2.00000
8 -28.9677 2.00000
9 -26.1379 2.00000
10 -21.0092 2.00000
11 -15.3627 2.00000
12 -13.9739 2.00000
13 -13.9540 2.00000
14 -13.5760 2.00000
15 -13.2384 2.00000
16 -12.8739 2.00000
17 -12.7455 2.00000
18 -12.0858 2.00000
19 -11.7952 2.00000
20 -11.6476 2.00000
21 -11.5767 2.00000
22 -11.5139 2.00000
23 -11.4900 2.00000
24 -11.0367 2.00000
25 -10.9144 2.00000
26 -10.7228 2.00000
27 -10.5560 2.00000
28 -10.4988 2.00000
29 -10.1307 2.00000
30 -10.0808 2.00000
31 -9.9001 2.00000
32 -9.2353 2.00000
33 -9.1802 2.00000
34 -8.9513 2.00000
35 -7.8966 2.00000
36 -7.6096 2.00170
37 -7.2626 1.99569
38 -7.1963 1.74117
39 -6.9967 0.26323
40 -1.6849 0.00000
41 -1.1023 0.00000
42 -0.4307 0.00000
43 0.8032 0.00000
44 0.9674 0.00000
45 1.2242 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.4130 2.00000
2 -31.3076 2.00000
3 -30.6672 2.00000
4 -30.6347 2.00000
5 -30.2557 2.00000
6 -29.5259 2.00000
7 -29.0675 2.00000
8 -28.9676 2.00000
9 -26.1378 2.00000
10 -21.0093 2.00000
11 -15.3625 2.00000
12 -13.9739 2.00000
13 -13.9539 2.00000
14 -13.5757 2.00000
15 -13.2383 2.00000
16 -12.8738 2.00000
17 -12.7456 2.00000
18 -12.0860 2.00000
19 -11.7952 2.00000
20 -11.6482 2.00000
21 -11.5764 2.00000
22 -11.5136 2.00000
23 -11.4896 2.00000
24 -11.0367 2.00000
25 -10.9143 2.00000
26 -10.7228 2.00000
27 -10.5561 2.00000
28 -10.4990 2.00000
29 -10.1312 2.00000
30 -10.0807 2.00000
31 -9.9001 2.00000
32 -9.2358 2.00000
33 -9.1801 2.00000
34 -8.9509 2.00000
35 -7.8970 2.00000
36 -7.6096 2.00171
37 -7.2623 1.99523
38 -7.1964 1.74163
39 -6.9974 0.26704
40 -1.6697 0.00000
41 -1.1098 0.00000
42 -0.4362 0.00000
43 0.6559 0.00000
44 1.1287 0.00000
45 1.1908 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.4130 2.00000
2 -31.3078 2.00000
3 -30.6672 2.00000
4 -30.6345 2.00000
5 -30.2557 2.00000
6 -29.5260 2.00000
7 -29.0673 2.00000
8 -28.9678 2.00000
9 -26.1379 2.00000
10 -21.0093 2.00000
11 -15.3625 2.00000
12 -13.9746 2.00000
13 -13.9541 2.00000
14 -13.5738 2.00000
15 -13.2380 2.00000
16 -12.8754 2.00000
17 -12.7451 2.00000
18 -12.0879 2.00000
19 -11.7938 2.00000
20 -11.6410 2.00000
21 -11.5846 2.00000
22 -11.5155 2.00000
23 -11.4897 2.00000
24 -11.0347 2.00000
25 -10.9147 2.00000
26 -10.7198 2.00000
27 -10.5554 2.00000
28 -10.4988 2.00000
29 -10.1313 2.00000
30 -10.0803 2.00000
31 -9.9028 2.00000
32 -9.2367 2.00000
33 -9.1802 2.00000
34 -8.9501 2.00000
35 -7.8957 2.00000
36 -7.6092 2.00172
37 -7.2628 1.99619
38 -7.1971 1.74564
39 -6.9966 0.26251
40 -1.6928 0.00000
41 -1.1862 0.00000
42 -0.1587 0.00000
43 0.5839 0.00000
44 0.8609 0.00000
45 1.1068 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.4121 2.00000
2 -31.3067 2.00000
3 -30.6662 2.00000
4 -30.6334 2.00000
5 -30.2546 2.00000
6 -29.5249 2.00000
7 -29.0666 2.00000
8 -28.9666 2.00000
9 -26.1367 2.00000
10 -21.0090 2.00000
11 -15.3620 2.00000
12 -13.9732 2.00000
13 -13.9534 2.00000
14 -13.5750 2.00000
15 -13.2372 2.00000
16 -12.8729 2.00000
17 -12.7447 2.00000
18 -12.0854 2.00000
19 -11.7945 2.00000
20 -11.6470 2.00000
21 -11.5756 2.00000
22 -11.5127 2.00000
23 -11.4891 2.00000
24 -11.0356 2.00000
25 -10.9135 2.00000
26 -10.7218 2.00000
27 -10.5548 2.00000
28 -10.4977 2.00000
29 -10.1298 2.00000
30 -10.0800 2.00000
31 -9.8993 2.00000
32 -9.2341 2.00000
33 -9.1789 2.00000
34 -8.9497 2.00000
35 -7.8960 2.00000
36 -7.6085 2.00175
37 -7.2614 1.99297
38 -7.1951 1.73461
39 -6.9958 0.25796
40 -1.6810 0.00000
41 -1.0823 0.00000
42 -0.4034 0.00000
43 0.7103 0.00000
44 1.0790 0.00000
45 1.2664 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
19.972 27.875 0.001 -0.000 -0.003 0.003 -0.000 -0.005
27.875 38.909 0.002 -0.000 -0.004 0.004 -0.000 -0.007
0.001 0.002 4.395 -0.001 0.002 8.203 -0.001 0.004
-0.000 -0.000 -0.001 4.398 0.000 -0.001 8.208 0.000
-0.003 -0.004 0.002 0.000 4.398 0.004 0.000 8.207
0.003 0.004 8.203 -0.001 0.004 15.318 -0.002 0.007
-0.000 -0.000 -0.001 8.208 0.000 -0.002 15.328 0.000
-0.005 -0.007 0.004 0.000 8.207 0.007 0.000 15.325
total augmentation occupancy for first ion, spin component: 1
12.501 -6.791 1.441 0.188 -0.803 -0.580 -0.071 0.323
-6.791 3.947 -0.960 -0.123 0.551 0.361 0.042 -0.206
1.441 -0.960 4.443 -0.277 0.789 -1.388 0.112 -0.346
0.188 -0.123 -0.277 6.544 0.145 0.113 -2.259 -0.059
-0.803 0.551 0.789 0.145 6.178 -0.347 -0.058 -2.091
-0.580 0.361 -1.388 0.113 -0.347 0.464 -0.044 0.144
-0.071 0.042 0.112 -2.259 -0.058 -0.044 0.816 0.022
0.323 -0.206 -0.346 -0.059 -2.091 0.144 0.022 0.745
------------------------ 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 107.02483 2956.91056 -1325.68882 54.63954 2.55508 -232.79147
Hartree 1950.05319 4714.19543 693.05968 -14.81193 48.36119 -152.66075
E(xc) -406.83800 -407.50478 -407.76576 0.14925 -0.12568 -0.40333
Local -3134.22173 -8776.06048 -451.67177 -19.94611 -53.26369 372.25855
n-local -306.43854 -307.68104 -301.30868 2.23159 0.36436 0.37201
augment 150.13939 152.89012 150.01534 -2.27378 0.65676 1.32408
Kinetic 1605.71307 1636.94489 1612.17692 -18.20043 0.98425 11.34745
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.4891522 -10.2266749 -11.1044445 1.7881443 -0.4677377 -0.5534515
in kB -23.2141911 -16.3849467 -17.7912893 2.8649243 -0.7493988 -0.8867274
external PRESSURE = -19.1301424 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
-----------------------------------------------------------------------------------------------
0.334E+02 -.249E+02 -.509E+01 -.331E+02 0.255E+02 0.521E+01 -.197E+00 -.699E+00 -.131E+00 0.707E-02 -.858E-02 0.112E-02
-.800E+01 0.699E+02 0.468E+01 0.519E+00 -.713E+02 -.362E+01 0.802E+01 0.146E+01 -.129E+01 -.852E-02 0.942E-02 -.859E-03
0.182E+02 0.270E+02 -.171E+03 -.310E+02 -.525E+02 0.194E+03 0.129E+02 0.258E+02 -.229E+02 -.155E-02 0.661E-02 -.457E-02
0.376E+02 -.181E+03 0.347E+03 -.346E+02 0.204E+03 -.394E+03 -.289E+01 -.226E+02 0.466E+02 0.362E-02 -.103E-01 0.577E-02
-.109E+03 -.206E+03 -.311E+03 0.131E+03 0.233E+03 0.348E+03 -.223E+02 -.269E+02 -.370E+02 0.190E-02 -.163E-01 -.515E-02
0.390E+03 -.428E+02 -.100E+03 -.440E+03 0.326E+02 0.112E+03 0.503E+02 0.100E+02 -.120E+02 0.104E-01 -.389E-02 -.750E-03
0.333E+03 -.466E+02 -.203E+03 -.363E+03 0.729E+02 0.222E+03 0.294E+02 -.265E+02 -.191E+02 0.565E-02 0.142E-01 -.195E-02
-.176E+00 0.234E+03 -.338E+03 0.830E+01 -.264E+03 0.376E+03 -.833E+01 0.298E+02 -.377E+02 -.156E-01 0.686E-03 0.783E-02
-.469E+03 -.137E+03 0.114E+03 0.515E+03 0.148E+03 -.136E+03 -.467E+02 -.114E+02 0.222E+02 -.307E-01 -.350E-02 0.131E-01
0.258E+03 0.206E+03 0.292E+03 -.287E+03 -.227E+03 -.324E+03 0.290E+02 0.212E+02 0.321E+02 -.502E-02 0.369E-02 -.213E-02
-.125E+03 -.336E+02 0.369E+03 0.148E+03 0.556E+02 -.395E+03 -.230E+02 -.217E+02 0.257E+02 -.136E-01 0.332E-01 0.388E-02
-.372E+03 0.153E+03 0.533E+01 0.384E+03 -.156E+03 -.497E+01 -.140E+02 0.281E+01 -.561E+00 -.277E-02 0.737E-02 -.368E-03
-----------------------------------------------------------------------------------------------
-.122E+02 0.186E+02 0.398E+01 0.000E+00 0.000E+00 -.213E-13 0.122E+02 -.187E+02 -.398E+01 -.491E-01 0.326E-01 0.159E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.05242 7.69725 5.38635 0.116275 -0.086315 -0.010060
3.32276 3.48843 5.08704 0.528442 0.027922 -0.241689
4.18612 6.20959 5.53102 0.159142 0.225550 0.044279
3.15338 8.37755 3.96640 0.077252 -0.044157 0.095978
3.75452 8.53307 6.53826 -0.134161 0.082722 -0.131899
1.55051 7.39867 5.74750 0.154096 -0.121973 -0.003126
2.30860 4.56743 5.76891 0.277696 -0.138421 -0.084481
3.54514 2.51107 6.31436 -0.224612 -0.284120 0.292408
5.33185 6.62348 4.93944 0.071380 0.189729 0.047878
2.39238 2.74992 4.01290 0.537400 -0.249455 0.159899
4.12972 4.54791 4.10072 -0.408547 0.350046 0.037171
5.51665 3.02316 5.07982 -1.154364 0.048472 -0.206357
-----------------------------------------------------------------------------------
total drift: -0.009553 -0.021748 0.019123
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.6635625191 eV
energy without entropy= -59.6314111801 energy(sigma->0) = -59.65284541
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.634 0.931 0.480 2.045
2 0.592 0.877 0.487 1.956
3 1.104 1.761 0.029 2.893
4 1.478 3.741 0.006 5.225
5 1.478 3.735 0.006 5.220
6 1.478 3.741 0.006 5.225
7 1.473 3.749 0.005 5.227
8 1.477 3.747 0.006 5.230
9 1.498 3.628 0.015 5.142
10 1.474 3.747 0.006 5.227
11 1.485 3.705 0.005 5.195
12 1.488 3.609 0.001 5.098
--------------------------------------------------
tot 15.66 36.97 1.05 53.68
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 203.675
User time (sec): 202.519
System time (sec): 1.156
Elapsed time (sec): 203.914
Maximum memory used (kb): 915280.
Average memory used (kb): N/A
Minor page faults: 207866
Major page faults: 0
Voluntary context switches: 5507