./iterations/neb0_image05_iter73_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 03:06:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.305 0.769 0.542- 6 1.57 4 1.58 5 1.58 3 1.83
2 0.305 0.365 0.505- 8 1.58 10 1.58 11 1.59 7 1.60
3 0.403 0.614 0.550- 9 1.36 1 1.83
4 0.316 0.834 0.399- 1 1.58
5 0.375 0.855 0.655- 1 1.58
6 0.154 0.744 0.577- 1 1.57
7 0.206 0.468 0.577- 2 1.60
8 0.363 0.273 0.619- 2 1.58
9 0.524 0.648 0.498- 3 1.36
10 0.210 0.294 0.400- 2 1.58
11 0.426 0.415 0.413- 2 1.59
12 0.638 0.295 0.512-
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)
0.305189120 0.768532140 0.542396130
0.305065940 0.365349090 0.504562290
0.402622060 0.614411920 0.550198630
0.316231220 0.834443310 0.399265310
0.375399480 0.854545280 0.654962890
0.153854210 0.743672150 0.576974420
0.206128590 0.467983140 0.577116760
0.362718870 0.272525430 0.618570190
0.524025520 0.647545740 0.498397290
0.209742280 0.293891040 0.400104230
0.425717060 0.414898050 0.412982970
0.637709370 0.294954520 0.511739620
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)
0.30518912 0.76853214 0.54239613
0.30506594 0.36534909 0.50456229
0.40262206 0.61441192 0.55019863
0.31623122 0.83444331 0.39926531
0.37539948 0.85454528 0.65496289
0.15385421 0.74367215 0.57697442
0.20612859 0.46798314 0.57711676
0.36271887 0.27252543 0.61857019
0.52402552 0.64754574 0.49839729
0.20974228 0.29389104 0.40010423
0.42571706 0.41489805 0.41298297
0.63770937 0.29495452 0.51173962
position of ions in cartesian coordinates (Angst):
3.05189120 7.68532140 5.42396130
3.05065940 3.65349090 5.04562290
4.02622060 6.14411920 5.50198630
3.16231220 8.34443310 3.99265310
3.75399480 8.54545280 6.54962890
1.53854210 7.43672150 5.76974420
2.06128590 4.67983140 5.77116760
3.62718870 2.72525430 6.18570190
5.24025520 6.47545740 4.98397290
2.09742280 2.93891040 4.00104230
4.25717060 4.14898050 4.12982970
6.37709370 2.94954520 5.11739620
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2277
Maximum index for augmentation-charges 4054 (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) : 0.7870745E+03 (-0.2594662E+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 = 1482.40528619
-Hartree energ DENC = -6983.00465251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64211792
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01439712
eigenvalues EBANDS = -459.79650527
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 787.07451211 eV
energy without entropy = 787.06011499 energy(sigma->0) = 787.06971307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6877692E+03 (-0.6722357E+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 = 1482.40528619
-Hartree energ DENC = -6983.00465251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64211792
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00463139
eigenvalues EBANDS = -1147.54671510
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.30527377 eV
energy without entropy = 99.30990516 energy(sigma->0) = 99.30681757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 841
total energy-change (2. order) :-0.1612491E+03 (-0.1607267E+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 = 1482.40528619
-Hartree energ DENC = -6983.00465251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64211792
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00324646
eigenvalues EBANDS = -1308.80374183
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.94387512 eV
energy without entropy = -61.94712157 energy(sigma->0) = -61.94495727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4385098E+01 (-0.4369848E+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 = 1482.40528619
-Hartree energ DENC = -6983.00465251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64211792
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01165599
eigenvalues EBANDS = -1313.19724906
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.32897281 eV
energy without entropy = -66.34062880 energy(sigma->0) = -66.33285814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.8477887E-01 (-0.8466214E-01)
number of electron 75.9999637 magnetization
augmentation part 12.0791732 magnetization
Broyden mixing:
rms(total) = 0.20746E+01 rms(broyden)= 0.20706E+01
rms(prec ) = 0.25584E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -6983.00465251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64211792
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159625
eigenvalues EBANDS = -1313.28196819
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.41375168 eV
energy without entropy = -66.42534793 energy(sigma->0) = -66.41761710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) : 0.1859723E+01 (-0.9509660E+01)
number of electron 75.9999695 magnetization
augmentation part 10.9953657 magnetization
Broyden mixing:
rms(total) = 0.20020E+01 rms(broyden)= 0.19984E+01
rms(prec ) = 0.26672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5259
0.5259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7082.34526998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.60950062
PAW double counting = 6550.43042931 -6565.37692970
entropy T*S EENTRO = -0.14451995
eigenvalues EBANDS = -1215.86502909
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.55402881 eV
energy without entropy = -64.40950886 energy(sigma->0) = -64.50585549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) : 0.3406580E+01 (-0.3746422E+01)
number of electron 75.9999662 magnetization
augmentation part 11.2993980 magnetization
Broyden mixing:
rms(total) = 0.10677E+01 rms(broyden)= 0.10635E+01
rms(prec ) = 0.14530E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8478
1.3553 0.3402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7082.33666564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30063195
PAW double counting = 7047.44611930 -7061.39717990
entropy T*S EENTRO = 0.01159692
eigenvalues EBANDS = -1213.30974182
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.14744923 eV
energy without entropy = -61.15904615 energy(sigma->0) = -61.15131487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 809
total energy-change (2. order) : 0.1751502E+01 (-0.1583799E+00)
number of electron 75.9999684 magnetization
augmentation part 11.1052431 magnetization
Broyden mixing:
rms(total) = 0.53851E+00 rms(broyden)= 0.53655E+00
rms(prec ) = 0.69295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0190
1.7228 1.0281 0.3061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7091.80014407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.13448576
PAW double counting = 8137.96936978 -8151.16517133
entropy T*S EENTRO = -0.13545733
eigenvalues EBANDS = -1203.53681969
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39594690 eV
energy without entropy = -59.26048957 energy(sigma->0) = -59.35079445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.7328037E+00 (-0.3949866E+00)
number of electron 75.9999661 magnetization
augmentation part 11.2541935 magnetization
Broyden mixing:
rms(total) = 0.73225E+00 rms(broyden)= 0.73032E+00
rms(prec ) = 0.11360E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0474
2.1647 0.8790 0.8538 0.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7094.54937199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.27026688
PAW double counting = 8817.05278032 -8829.51870741
entropy T*S EENTRO = 0.01264041
eigenvalues EBANDS = -1202.53414878
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.12875060 eV
energy without entropy = -60.14139101 energy(sigma->0) = -60.13296407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.4827705E+00 (-0.5440687E+00)
number of electron 75.9999685 magnetization
augmentation part 11.0138535 magnetization
Broyden mixing:
rms(total) = 0.13154E+01 rms(broyden)= 0.13096E+01
rms(prec ) = 0.19539E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8358
2.1079 0.9810 0.7045 0.2950 0.0908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7096.75853878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56298400
PAW double counting = 9113.06963137 -9125.31298501
entropy T*S EENTRO = -0.09596810
eigenvalues EBANDS = -1200.24889360
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64598014 eV
energy without entropy = -59.55001204 energy(sigma->0) = -59.61399078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) : 0.1300609E+00 (-0.7169122E+00)
number of electron 75.9999662 magnetization
augmentation part 11.2357350 magnetization
Broyden mixing:
rms(total) = 0.64938E+00 rms(broyden)= 0.64134E+00
rms(prec ) = 0.10035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8563
2.1752 1.0497 0.7038 0.7038 0.3209 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7096.83352609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55473326
PAW double counting = 9060.16946402 -9072.43574763
entropy T*S EENTRO = 0.05778865
eigenvalues EBANDS = -1200.16642147
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.51591929 eV
energy without entropy = -59.57370793 energy(sigma->0) = -59.53518217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) : 0.1472373E+00 (-0.2512288E-01)
number of electron 75.9999679 magnetization
augmentation part 11.1304793 magnetization
Broyden mixing:
rms(total) = 0.24521E+00 rms(broyden)= 0.24164E+00
rms(prec ) = 0.34970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9145
2.3991 1.4018 1.0225 0.5559 0.5559 0.3080 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7096.93619489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55198783
PAW double counting = 9101.47280113 -9113.68376648
entropy T*S EENTRO = -0.12552035
eigenvalues EBANDS = -1199.78577917
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.36868194 eV
energy without entropy = -59.24316159 energy(sigma->0) = -59.32684183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.1919189E-01 (-0.5037241E-02)
number of electron 75.9999673 magnetization
augmentation part 11.1764885 magnetization
Broyden mixing:
rms(total) = 0.19060E+00 rms(broyden)= 0.18964E+00
rms(prec ) = 0.30535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8653
2.3890 1.5542 1.0075 0.5692 0.5692 0.3171 0.3547 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7098.04923194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60031570
PAW double counting = 9130.22384997 -9142.37709695
entropy T*S EENTRO = -0.06557887
eigenvalues EBANDS = -1198.85792172
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.38787384 eV
energy without entropy = -59.32229497 energy(sigma->0) = -59.36601422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.6383100E-02 (-0.6507992E-03)
number of electron 75.9999670 magnetization
augmentation part 11.1866418 magnetization
Broyden mixing:
rms(total) = 0.26215E+00 rms(broyden)= 0.26198E+00
rms(prec ) = 0.41654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9058
2.3763 1.9328 0.8973 0.8973 0.5786 0.5786 0.3085 0.4228 0.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7097.94626390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59421959
PAW double counting = 9112.26838700 -9124.41253677
entropy T*S EENTRO = -0.05221363
eigenvalues EBANDS = -1198.98363920
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39425694 eV
energy without entropy = -59.34204331 energy(sigma->0) = -59.37685239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) :-0.1641606E-01 (-0.1665166E-01)
number of electron 75.9999686 magnetization
augmentation part 11.0972171 magnetization
Broyden mixing:
rms(total) = 0.51223E+00 rms(broyden)= 0.51029E+00
rms(prec ) = 0.78317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9006
2.5113 2.0260 1.0509 0.8508 0.6418 0.6418 0.5041 0.1606 0.3094 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7097.66413428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60026482
PAW double counting = 9087.32558052 -9099.45475859
entropy T*S EENTRO = -0.14733192
eigenvalues EBANDS = -1199.20808351
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41067300 eV
energy without entropy = -59.26334107 energy(sigma->0) = -59.36156235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 819
total energy-change (2. order) : 0.2946094E-01 (-0.1713215E-01)
number of electron 75.9999670 magnetization
augmentation part 11.1827748 magnetization
Broyden mixing:
rms(total) = 0.24005E+00 rms(broyden)= 0.23718E+00
rms(prec ) = 0.37184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9022
2.6220 2.1324 1.1496 0.8489 0.8489 0.5837 0.5837 0.1605 0.3865 0.3094
0.2990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7098.12567785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61814274
PAW double counting = 9090.29800755 -9102.42959570
entropy T*S EENTRO = -0.05840902
eigenvalues EBANDS = -1198.82146975
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.38121206 eV
energy without entropy = -59.32280304 energy(sigma->0) = -59.36174238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) :-0.2026393E-01 (-0.2565925E-03)
number of electron 75.9999671 magnetization
augmentation part 11.1852756 magnetization
Broyden mixing:
rms(total) = 0.25710E+00 rms(broyden)= 0.25696E+00
rms(prec ) = 0.40060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9297
2.7801 2.1385 1.4158 0.9972 0.9972 0.6167 0.6167 0.1605 0.3978 0.3978
0.3189 0.3189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7097.96409602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60096887
PAW double counting = 9085.07271958 -9097.20340691
entropy T*S EENTRO = -0.05537155
eigenvalues EBANDS = -1198.99007992
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40147599 eV
energy without entropy = -59.34610443 energy(sigma->0) = -59.38301880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) : 0.1083854E-01 (-0.5170141E-03)
number of electron 75.9999673 magnetization
augmentation part 11.1666920 magnetization
Broyden mixing:
rms(total) = 0.10204E+00 rms(broyden)= 0.10174E+00
rms(prec ) = 0.15804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0281
2.9661 2.2403 2.2403 1.1225 1.1225 0.8328 0.6229 0.6229 0.1605 0.3982
0.3982 0.3188 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7097.80691674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59999119
PAW double counting = 9085.75462472 -9097.88501194
entropy T*S EENTRO = -0.08466777
eigenvalues EBANDS = -1199.10644688
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39063744 eV
energy without entropy = -59.30596967 energy(sigma->0) = -59.36241485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 881
total energy-change (2. order) :-0.8774168E-02 (-0.1380872E-02)
number of electron 75.9999678 magnetization
augmentation part 11.1379790 magnetization
Broyden mixing:
rms(total) = 0.14394E+00 rms(broyden)= 0.14306E+00
rms(prec ) = 0.22172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0672
3.6148 2.3948 2.3948 1.1920 1.0045 1.0045 0.6302 0.6302 0.1605 0.4555
0.4555 0.3780 0.3128 0.3128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7097.54740978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58912589
PAW double counting = 9089.15641592 -9101.28808326
entropy T*S EENTRO = -0.11922135
eigenvalues EBANDS = -1199.32802901
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39941161 eV
energy without entropy = -59.28019026 energy(sigma->0) = -59.35967116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.1026248E-03 (-0.2856585E-03)
number of electron 75.9999676 magnetization
augmentation part 11.1486749 magnetization
Broyden mixing:
rms(total) = 0.50947E-01 rms(broyden)= 0.50848E-01
rms(prec ) = 0.79270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0726
4.1000 2.5389 2.2798 1.1754 1.0775 1.0775 0.6378 0.6378 0.5114 0.5114
0.1605 0.4004 0.3211 0.3211 0.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7097.55809829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58643983
PAW double counting = 9091.45923592 -9103.59225621
entropy T*S EENTRO = -0.10764717
eigenvalues EBANDS = -1199.32477305
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.39930899 eV
energy without entropy = -59.29166182 energy(sigma->0) = -59.36342660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1564604E-02 (-0.4638351E-04)
number of electron 75.9999675 magnetization
augmentation part 11.1535927 magnetization
Broyden mixing:
rms(total) = 0.94158E-02 rms(broyden)= 0.88389E-02
rms(prec ) = 0.14171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1581
4.7725 2.8647 2.3128 1.5398 1.0811 1.0289 1.0289 0.6403 0.6403 0.6352
0.1605 0.4597 0.3880 0.3145 0.3145 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7097.56209776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58487653
PAW double counting = 9092.44319266 -9104.57730869
entropy T*S EENTRO = -0.10171954
eigenvalues EBANDS = -1199.32560676
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40087359 eV
energy without entropy = -59.29915405 energy(sigma->0) = -59.36696708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 774
total energy-change (2. order) :-0.1376228E-02 (-0.8647433E-05)
number of electron 75.9999675 magnetization
augmentation part 11.1521961 magnetization
Broyden mixing:
rms(total) = 0.20031E-01 rms(broyden)= 0.20023E-01
rms(prec ) = 0.31454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2483
5.7109 3.0976 2.3479 2.1096 1.1012 1.1012 1.0428 0.8098 0.6397 0.6397
0.6360 0.1605 0.4634 0.3871 0.3150 0.3150 0.3444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7097.54526916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58369864
PAW double counting = 9093.54505794 -9105.68072289
entropy T*S EENTRO = -0.10333948
eigenvalues EBANDS = -1199.33946484
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40224982 eV
energy without entropy = -59.29891034 energy(sigma->0) = -59.36780332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 694
total energy-change (2. order) :-0.3563405E-03 (-0.4039680E-04)
number of electron 75.9999674 magnetization
augmentation part 11.1570371 magnetization
Broyden mixing:
rms(total) = 0.21110E-01 rms(broyden)= 0.20973E-01
rms(prec ) = 0.32682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
6.2599 2.9870 2.3718 2.3718 1.1749 1.1749 0.9952 0.9952 0.9392 0.6399
0.6399 0.6166 0.1605 0.4653 0.3866 0.3151 0.3151 0.3444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7097.57671554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58397944
PAW double counting = 9093.66634750 -9105.80288255
entropy T*S EENTRO = -0.09727314
eigenvalues EBANDS = -1199.31385185
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40260616 eV
energy without entropy = -59.30533302 energy(sigma->0) = -59.37018178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1537584E-03 (-0.2967626E-04)
number of electron 75.9999675 magnetization
augmentation part 11.1528207 magnetization
Broyden mixing:
rms(total) = 0.14603E-01 rms(broyden)= 0.14511E-01
rms(prec ) = 0.22500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3385
6.8747 3.3099 2.5385 2.1538 1.7165 1.0277 1.0277 1.0994 0.9948 0.6390
0.6390 0.8157 0.6071 0.1605 0.4670 0.3865 0.3151 0.3151 0.3440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7097.56808915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58419882
PAW double counting = 9093.08215641 -9105.21842492
entropy T*S EENTRO = -0.10250666
eigenvalues EBANDS = -1199.31788439
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40275992 eV
energy without entropy = -59.30025326 energy(sigma->0) = -59.36859103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.7327773E-04 (-0.1153399E-04)
number of electron 75.9999675 magnetization
augmentation part 11.1553951 magnetization
Broyden mixing:
rms(total) = 0.72975E-02 rms(broyden)= 0.72328E-02
rms(prec ) = 0.11321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3737
7.1711 3.6260 2.6873 2.1422 2.1422 1.1296 1.1296 1.0139 1.0139 0.9246
0.6394 0.6394 0.6590 0.5665 0.1605 0.4690 0.3864 0.3151 0.3151 0.3439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7097.58019715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58415660
PAW double counting = 9093.19625895 -9105.33239501
entropy T*S EENTRO = -0.09931958
eigenvalues EBANDS = -1199.30912697
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40283319 eV
energy without entropy = -59.30351361 energy(sigma->0) = -59.36972667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.4567338E-04 (-0.5353815E-06)
number of electron 75.9999675 magnetization
augmentation part 11.1550358 magnetization
Broyden mixing:
rms(total) = 0.42105E-02 rms(broyden)= 0.42104E-02
rms(prec ) = 0.65788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
7.1987 3.7009 2.7980 2.2038 2.2038 1.1919 1.1919 0.9623 0.9623 0.9714
0.6392 0.6392 0.7152 0.5751 0.1605 0.4707 0.3151 0.3151 0.3440 0.3869
0.3932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7097.57907227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58412074
PAW double counting = 9092.98202099 -9105.11798408
entropy T*S EENTRO = -0.09977959
eigenvalues EBANDS = -1199.30997462
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40287887 eV
energy without entropy = -59.30309928 energy(sigma->0) = -59.36961900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 566
total energy-change (2. order) :-0.1363278E-04 (-0.1923062E-06)
number of electron 75.9999675 magnetization
augmentation part 11.1548050 magnetization
Broyden mixing:
rms(total) = 0.22097E-02 rms(broyden)= 0.22059E-02
rms(prec ) = 0.34462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3878
7.4631 4.0825 2.8016 2.4333 2.0605 1.4176 1.0973 1.0973 1.1195 1.1195
0.6390 0.6390 0.8576 0.7548 0.6036 0.1605 0.4675 0.3865 0.3151 0.3151
0.3439 0.3578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7097.57808876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58404664
PAW double counting = 9092.87113846 -9105.00698559
entropy T*S EENTRO = -0.10008169
eigenvalues EBANDS = -1199.31071154
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40289250 eV
energy without entropy = -59.30281081 energy(sigma->0) = -59.36953194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.1679631E-04 (-0.6957042E-07)
number of electron 75.9999675 magnetization
augmentation part 11.1547895 magnetization
Broyden mixing:
rms(total) = 0.20104E-02 rms(broyden)= 0.20097E-02
rms(prec ) = 0.31391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4020
7.5972 4.2185 2.8713 2.4682 2.1525 1.8377 1.0686 1.0686 1.1045 0.9984
0.9984 0.9565 0.6390 0.6390 0.6825 0.6019 0.1605 0.4676 0.3865 0.3151
0.3151 0.3440 0.3532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7097.57831779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58398381
PAW double counting = 9092.82824121 -9104.96400307
entropy T*S EENTRO = -0.10011375
eigenvalues EBANDS = -1199.31048970
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40290930 eV
energy without entropy = -59.30279555 energy(sigma->0) = -59.36953805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 531
total energy-change (2. order) :-0.4992842E-05 (-0.1690963E-06)
number of electron 75.9999675 magnetization
augmentation part 11.1547895 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1482.40528619
-Hartree energ DENC = -7097.57797220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58398084
PAW double counting = 9092.83651126 -9104.97225846
entropy T*S EENTRO = -0.10048873
eigenvalues EBANDS = -1199.31047698
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.40291429 eV
energy without entropy = -59.30242556 energy(sigma->0) = -59.36941805
--------------------------------------------------------------------------------------------------------
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 -96.4851 2 -95.9694 3 -76.9205 4 -86.5043 5 -86.5019
6 -86.5034 7 -85.9191 8 -85.6510 9 -88.3064 10 -85.5287
11 -85.8462 12 -83.3422
E-fermi : -7.1059 XC(G=0): -2.2509 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0072 2.00000
2 -31.1457 2.00000
3 -30.6176 2.00000
4 -30.4795 2.00000
5 -30.4689 2.00000
6 -29.8907 2.00000
7 -29.6629 2.00000
8 -29.5154 2.00000
9 -25.8908 2.00000
10 -20.7888 2.00000
11 -15.1447 2.00000
12 -14.1253 2.00000
13 -13.7785 2.00000
14 -13.2968 2.00000
15 -13.0423 2.00000
16 -12.6782 2.00000
17 -12.5649 2.00000
18 -12.3449 2.00000
19 -12.1505 2.00000
20 -11.9500 2.00000
21 -11.4665 2.00000
22 -11.3683 2.00000
23 -11.3375 2.00000
24 -10.8593 2.00000
25 -10.8427 2.00000
26 -10.7709 2.00000
27 -10.6443 2.00000
28 -10.5777 2.00000
29 -10.4931 2.00000
30 -10.4205 2.00000
31 -10.3272 2.00000
32 -9.6658 2.00000
33 -9.5454 2.00000
34 -9.4230 2.00000
35 -7.7409 2.00007
36 -7.2221 1.82263
37 -7.2097 1.76109
38 -7.2080 1.75159
39 -7.0614 0.63385
40 -1.5306 0.00000
41 -1.0106 0.00000
42 0.1833 0.00000
43 0.8445 0.00000
44 1.0735 0.00000
45 1.2152 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.0084 2.00000
2 -31.1475 2.00000
3 -30.6190 2.00000
4 -30.4809 2.00000
5 -30.4698 2.00000
6 -29.8922 2.00000
7 -29.6639 2.00000
8 -29.5167 2.00000
9 -25.8923 2.00000
10 -20.7891 2.00000
11 -15.1454 2.00000
12 -14.1259 2.00000
13 -13.7795 2.00000
14 -13.2978 2.00000
15 -13.0434 2.00000
16 -12.6790 2.00000
17 -12.5664 2.00000
18 -12.3459 2.00000
19 -12.1515 2.00000
20 -11.9511 2.00000
21 -11.4678 2.00000
22 -11.3697 2.00000
23 -11.3391 2.00000
24 -10.8605 2.00000
25 -10.8442 2.00000
26 -10.7719 2.00000
27 -10.6458 2.00000
28 -10.5793 2.00000
29 -10.4944 2.00000
30 -10.4219 2.00000
31 -10.3285 2.00000
32 -9.6676 2.00000
33 -9.5469 2.00000
34 -9.4247 2.00000
35 -7.7425 2.00006
36 -7.2238 1.83087
37 -7.2115 1.77033
38 -7.2094 1.75948
39 -7.0632 0.64824
40 -1.5494 0.00000
41 -0.9644 0.00000
42 0.2141 0.00000
43 0.7405 0.00000
44 0.8938 0.00000
45 1.3771 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.0085 2.00000
2 -31.1470 2.00000
3 -30.6185 2.00000
4 -30.4808 2.00000
5 -30.4702 2.00000
6 -29.8921 2.00000
7 -29.6643 2.00000
8 -29.5171 2.00000
9 -25.8923 2.00000
10 -20.7891 2.00000
11 -15.1454 2.00000
12 -14.1262 2.00000
13 -13.7792 2.00000
14 -13.2980 2.00000
15 -13.0433 2.00000
16 -12.6793 2.00000
17 -12.5668 2.00000
18 -12.3458 2.00000
19 -12.1519 2.00000
20 -11.9517 2.00000
21 -11.4644 2.00000
22 -11.3689 2.00000
23 -11.3399 2.00000
24 -10.8606 2.00000
25 -10.8459 2.00000
26 -10.7716 2.00000
27 -10.6458 2.00000
28 -10.5781 2.00000
29 -10.4983 2.00000
30 -10.4187 2.00000
31 -10.3285 2.00000
32 -9.6672 2.00000
33 -9.5480 2.00000
34 -9.4245 2.00000
35 -7.7436 2.00006
36 -7.2237 1.83032
37 -7.2113 1.76936
38 -7.2095 1.75972
39 -7.0634 0.64990
40 -1.5261 0.00000
41 -0.8281 0.00000
42 -0.2999 0.00000
43 1.1011 0.00000
44 1.2279 0.00000
45 1.4621 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.0084 2.00000
2 -31.1470 2.00000
3 -30.6189 2.00000
4 -30.4809 2.00000
5 -30.4701 2.00000
6 -29.8922 2.00000
7 -29.6641 2.00000
8 -29.5169 2.00000
9 -25.8923 2.00000
10 -20.7891 2.00000
11 -15.1454 2.00000
12 -14.1260 2.00000
13 -13.7794 2.00000
14 -13.2978 2.00000
15 -13.0436 2.00000
16 -12.6791 2.00000
17 -12.5662 2.00000
18 -12.3461 2.00000
19 -12.1516 2.00000
20 -11.9510 2.00000
21 -11.4677 2.00000
22 -11.3694 2.00000
23 -11.3390 2.00000
24 -10.8604 2.00000
25 -10.8443 2.00000
26 -10.7722 2.00000
27 -10.6453 2.00000
28 -10.5795 2.00000
29 -10.4945 2.00000
30 -10.4219 2.00000
31 -10.3288 2.00000
32 -9.6674 2.00000
33 -9.5472 2.00000
34 -9.4244 2.00000
35 -7.7424 2.00006
36 -7.2237 1.83014
37 -7.2113 1.76936
38 -7.2095 1.76004
39 -7.0635 0.65048
40 -1.5325 0.00000
41 -0.9690 0.00000
42 0.2070 0.00000
43 0.5529 0.00000
44 1.0762 0.00000
45 1.3511 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.0084 2.00000
2 -31.1470 2.00000
3 -30.6193 2.00000
4 -30.4808 2.00000
5 -30.4699 2.00000
6 -29.8917 2.00000
7 -29.6642 2.00000
8 -29.5165 2.00000
9 -25.8922 2.00000
10 -20.7890 2.00000
11 -15.1455 2.00000
12 -14.1262 2.00000
13 -13.7790 2.00000
14 -13.2981 2.00000
15 -13.0431 2.00000
16 -12.6790 2.00000
17 -12.5666 2.00000
18 -12.3455 2.00000
19 -12.1518 2.00000
20 -11.9517 2.00000
21 -11.4641 2.00000
22 -11.3691 2.00000
23 -11.3401 2.00000
24 -10.8605 2.00000
25 -10.8458 2.00000
26 -10.7713 2.00000
27 -10.6466 2.00000
28 -10.5784 2.00000
29 -10.4981 2.00000
30 -10.4193 2.00000
31 -10.3283 2.00000
32 -9.6667 2.00000
33 -9.5475 2.00000
34 -9.4244 2.00000
35 -7.7431 2.00006
36 -7.2239 1.83137
37 -7.2114 1.77013
38 -7.2093 1.75883
39 -7.0630 0.64625
40 -1.5407 0.00000
41 -0.7886 0.00000
42 -0.2469 0.00000
43 0.9953 0.00000
44 1.1695 0.00000
45 1.2195 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.0083 2.00000
2 -31.1470 2.00000
3 -30.6192 2.00000
4 -30.4808 2.00000
5 -30.4700 2.00000
6 -29.8917 2.00000
7 -29.6639 2.00000
8 -29.5169 2.00000
9 -25.8922 2.00000
10 -20.7891 2.00000
11 -15.1455 2.00000
12 -14.1263 2.00000
13 -13.7791 2.00000
14 -13.2978 2.00000
15 -13.0432 2.00000
16 -12.6788 2.00000
17 -12.5668 2.00000
18 -12.3458 2.00000
19 -12.1518 2.00000
20 -11.9515 2.00000
21 -11.4641 2.00000
22 -11.3690 2.00000
23 -11.3399 2.00000
24 -10.8608 2.00000
25 -10.8456 2.00000
26 -10.7716 2.00000
27 -10.6464 2.00000
28 -10.5783 2.00000
29 -10.4982 2.00000
30 -10.4192 2.00000
31 -10.3284 2.00000
32 -9.6670 2.00000
33 -9.5473 2.00000
34 -9.4240 2.00000
35 -7.7435 2.00006
36 -7.2238 1.83049
37 -7.2112 1.76894
38 -7.2093 1.75904
39 -7.0631 0.64745
40 -1.5256 0.00000
41 -0.7898 0.00000
42 -0.2495 0.00000
43 0.7558 0.00000
44 1.1116 0.00000
45 1.5078 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.0083 2.00000
2 -31.1474 2.00000
3 -30.6193 2.00000
4 -30.4806 2.00000
5 -30.4699 2.00000
6 -29.8918 2.00000
7 -29.6639 2.00000
8 -29.5167 2.00000
9 -25.8922 2.00000
10 -20.7891 2.00000
11 -15.1452 2.00000
12 -14.1258 2.00000
13 -13.7793 2.00000
14 -13.2977 2.00000
15 -13.0434 2.00000
16 -12.6790 2.00000
17 -12.5660 2.00000
18 -12.3458 2.00000
19 -12.1516 2.00000
20 -11.9512 2.00000
21 -11.4679 2.00000
22 -11.3694 2.00000
23 -11.3387 2.00000
24 -10.8602 2.00000
25 -10.8440 2.00000
26 -10.7722 2.00000
27 -10.6458 2.00000
28 -10.5794 2.00000
29 -10.4944 2.00000
30 -10.4222 2.00000
31 -10.3288 2.00000
32 -9.6675 2.00000
33 -9.5470 2.00000
34 -9.4244 2.00000
35 -7.7425 2.00006
36 -7.2239 1.83128
37 -7.2114 1.76997
38 -7.2095 1.76000
39 -7.0634 0.64971
40 -1.5472 0.00000
41 -0.9264 0.00000
42 0.2371 0.00000
43 0.6491 0.00000
44 0.9232 0.00000
45 1.1895 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.0074 2.00000
2 -31.1462 2.00000
3 -30.6180 2.00000
4 -30.4797 2.00000
5 -30.4688 2.00000
6 -29.8908 2.00000
7 -29.6631 2.00000
8 -29.5158 2.00000
9 -25.8910 2.00000
10 -20.7887 2.00000
11 -15.1450 2.00000
12 -14.1257 2.00000
13 -13.7783 2.00000
14 -13.2972 2.00000
15 -13.0421 2.00000
16 -12.6780 2.00000
17 -12.5658 2.00000
18 -12.3450 2.00000
19 -12.1510 2.00000
20 -11.9509 2.00000
21 -11.4631 2.00000
22 -11.3681 2.00000
23 -11.3392 2.00000
24 -10.8594 2.00000
25 -10.8449 2.00000
26 -10.7707 2.00000
27 -10.6455 2.00000
28 -10.5769 2.00000
29 -10.4972 2.00000
30 -10.4181 2.00000
31 -10.3271 2.00000
32 -9.6657 2.00000
33 -9.5463 2.00000
34 -9.4230 2.00000
35 -7.7424 2.00006
36 -7.2228 1.82613
37 -7.2102 1.76364
38 -7.2081 1.75228
39 -7.0617 0.63656
40 -1.5370 0.00000
41 -0.7538 0.00000
42 -0.2022 0.00000
43 0.8406 0.00000
44 1.1918 0.00000
45 1.2900 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
19.942 27.833 0.003 0.000 -0.004 0.006 0.000 -0.007
27.833 38.850 0.005 0.000 -0.005 0.009 0.000 -0.010
0.003 0.005 4.393 -0.000 0.002 8.198 -0.001 0.004
0.000 0.000 -0.000 4.396 -0.000 -0.001 8.203 -0.000
-0.004 -0.005 0.002 -0.000 4.395 0.004 -0.000 8.202
0.006 0.009 8.198 -0.001 0.004 15.308 -0.001 0.007
0.000 0.000 -0.001 8.203 -0.000 -0.001 15.317 -0.000
-0.007 -0.010 0.004 -0.000 8.202 0.007 -0.000 15.315
total augmentation occupancy for first ion, spin component: 1
12.938 -7.043 1.279 0.156 -0.743 -0.523 -0.061 0.301
-7.043 4.086 -0.885 -0.102 0.524 0.336 0.037 -0.197
1.279 -0.885 4.840 -0.127 0.642 -1.528 0.053 -0.295
0.156 -0.102 -0.127 6.566 0.141 0.054 -2.268 -0.056
-0.743 0.524 0.642 0.141 6.303 -0.297 -0.055 -2.141
-0.523 0.336 -1.528 0.054 -0.297 0.513 -0.021 0.126
-0.061 0.037 0.053 -2.268 -0.055 -0.021 0.819 0.021
0.301 -0.197 -0.295 -0.056 -2.141 0.126 0.021 0.764
------------------------ 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 564.02625 2481.35642 -1562.98202 -11.69322 131.91164 -183.52922
Hartree 2330.39644 4301.22488 465.98991 -54.29189 122.02262 -111.33169
E(xc) -407.18572 -407.71993 -408.02428 0.20993 -0.04393 -0.34612
Local -3961.37506 -7898.20738 11.15659 79.04239 -253.04105 282.87465
n-local -301.22209 -309.88196 -300.75066 0.13606 1.25124 0.08314
augment 148.42319 154.44251 150.00254 -1.41032 -0.04793 1.22381
Kinetic 1596.32173 1650.24439 1613.37295 -10.70165 -1.50712 11.01130
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5366090 -8.4624310 -11.1563413 1.2912859 0.5454644 -0.0141382
in kB -16.8815160 -13.5583151 -17.8744372 2.0688690 0.8739307 -0.0226519
external PRESSURE = -16.1047561 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
-----------------------------------------------------------------------------------------------
0.229E+02 -.320E+02 -.954E+01 -.220E+02 0.316E+02 0.962E+01 -.738E+00 0.707E+00 -.127E+00 -.267E-02 0.426E-02 -.329E-03
0.359E+02 0.527E+02 0.281E+01 -.370E+02 -.554E+02 -.359E+01 0.109E+01 0.239E+01 0.732E+00 0.807E-03 -.348E-02 -.211E-03
0.344E+02 0.322E+02 -.137E+03 -.504E+02 -.589E+02 0.154E+03 0.162E+02 0.269E+02 -.163E+02 0.548E-03 -.267E-02 0.130E-02
0.231E+02 -.186E+03 0.349E+03 -.198E+02 0.208E+03 -.395E+03 -.322E+01 -.215E+02 0.463E+02 -.111E-02 0.516E-02 -.323E-02
-.120E+03 -.214E+03 -.304E+03 0.143E+03 0.241E+03 0.340E+03 -.226E+02 -.275E+02 -.363E+02 0.124E-03 0.689E-02 0.242E-02
0.382E+03 -.660E+02 -.101E+03 -.433E+03 0.578E+02 0.113E+03 0.503E+02 0.815E+01 -.113E+02 -.468E-02 0.196E-02 0.454E-03
0.319E+03 -.336E+02 -.191E+03 -.350E+03 0.619E+02 0.214E+03 0.311E+02 -.283E+02 -.226E+02 -.467E-02 -.510E-02 0.757E-03
-.617E+02 0.237E+03 -.305E+03 0.816E+02 -.267E+03 0.342E+03 -.200E+02 0.296E+02 -.368E+02 0.518E-02 -.225E-02 -.135E-02
-.453E+03 -.114E+03 0.102E+03 0.501E+03 0.122E+03 -.121E+03 -.478E+02 -.745E+01 0.190E+02 0.148E-01 0.522E-03 -.521E-02
0.265E+03 0.197E+03 0.277E+03 -.295E+03 -.219E+03 -.310E+03 0.301E+02 0.216E+02 0.333E+02 -.225E-03 -.178E-02 -.439E-03
-.193E+03 0.304E+02 0.323E+03 0.232E+03 -.178E+02 -.351E+03 -.391E+02 -.125E+02 0.278E+02 0.648E-02 -.102E-01 -.121E-02
-.249E+03 0.104E+03 -.854E+01 0.250E+03 -.104E+03 0.852E+01 -.843E+00 0.231E+00 0.527E-01 0.175E-02 -.196E-02 -.288E-03
-----------------------------------------------------------------------------------------------
0.553E+01 0.774E+01 -.363E+01 -.114E-12 -.568E-13 -.284E-13 -.554E+01 -.776E+01 0.367E+01 0.163E-01 -.860E-02 -.732E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.05189 7.68532 5.42396 0.083154 0.231424 -0.054715
3.05066 3.65349 5.04562 -0.047240 -0.361039 -0.048761
4.02622 6.14412 5.50199 0.213565 0.155807 0.262673
3.16231 8.34443 3.99265 0.084804 0.020051 0.010831
3.75399 8.54545 6.54963 -0.049288 0.208884 0.009869
1.53854 7.43672 5.76974 -0.034495 -0.101129 0.075207
2.06129 4.67983 5.77117 0.096673 0.051691 -0.194796
3.62719 2.72525 6.18570 -0.156610 -0.098700 -0.122273
5.24026 6.47546 4.98397 0.083514 0.170175 -0.026229
2.09742 2.93891 4.00104 -0.032653 -0.391223 0.097361
4.25717 4.14898 4.12983 -0.320346 0.161224 -0.038635
6.37709 2.94955 5.11740 0.078921 -0.047164 0.029468
-----------------------------------------------------------------------------------
total drift: 0.013823 -0.027721 0.037897
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.4029142889 eV
energy without entropy= -59.3024255589 energy(sigma->0) = -59.36941805
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.638 0.949 0.494 2.082
2 0.610 0.942 0.542 2.095
3 1.086 1.819 0.028 2.932
4 1.477 3.743 0.006 5.226
5 1.477 3.741 0.006 5.225
6 1.477 3.745 0.006 5.229
7 1.476 3.748 0.006 5.230
8 1.476 3.747 0.006 5.229
9 1.497 3.626 0.015 5.138
10 1.474 3.752 0.006 5.233
11 1.479 3.738 0.006 5.223
12 1.495 3.550 0.000 5.046
--------------------------------------------------
tot 15.66 37.10 1.12 53.89
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 202.059
User time (sec): 200.975
System time (sec): 1.084
Elapsed time (sec): 202.226
Maximum memory used (kb): 919492.
Average memory used (kb): N/A
Minor page faults: 210643
Major page faults: 0
Voluntary context switches: 2608