./iterations/neb0_image06_iter11_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 23:28:21
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 0.312 0.772 0.533- 6 1.56 5 1.58 4 1.59 3 1.86
2 0.327 0.353 0.540- 8 1.57 7 1.66 10 1.69 11 2.10
3 0.405 0.611 0.519- 9 1.37 1 1.86
4 0.317 0.854 0.398- 1 1.59
5 0.385 0.851 0.650- 1 1.58
6 0.166 0.734 0.575- 1 1.56
7 0.202 0.433 0.614- 2 1.66
8 0.325 0.225 0.631- 2 1.57
9 0.527 0.656 0.476- 3 1.37
10 0.265 0.308 0.390- 2 1.69
11 0.445 0.456 0.401- 2 2.10
12 0.547 0.321 0.519-
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)
0.312151870 0.771658620 0.533494090
0.326857490 0.352593920 0.540328880
0.405314880 0.611410780 0.518882300
0.317270220 0.853956990 0.398075600
0.384853380 0.850789600 0.649857950
0.166325500 0.733737930 0.575233160
0.202047770 0.433184240 0.614149750
0.325109720 0.224608960 0.631465920
0.527443190 0.655643830 0.476050660
0.265345200 0.308208650 0.389747730
0.444760450 0.455711930 0.400632030
0.546924050 0.321246350 0.519352660
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)
0.31215187 0.77165862 0.53349409
0.32685749 0.35259392 0.54032888
0.40531488 0.61141078 0.51888230
0.31727022 0.85395699 0.39807560
0.38485338 0.85078960 0.64985795
0.16632550 0.73373793 0.57523316
0.20204777 0.43318424 0.61414975
0.32510972 0.22460896 0.63146592
0.52744319 0.65564383 0.47605066
0.26534520 0.30820865 0.38974773
0.44476045 0.45571193 0.40063203
0.54692405 0.32124635 0.51935266
position of ions in cartesian coordinates (Angst):
3.12151870 7.71658620 5.33494090
3.26857490 3.52593920 5.40328880
4.05314880 6.11410780 5.18882300
3.17270220 8.53956990 3.98075600
3.84853380 8.50789600 6.49857950
1.66325500 7.33737930 5.75233160
2.02047770 4.33184240 6.14149750
3.25109720 2.24608960 6.31465920
5.27443190 6.55643830 4.76050660
2.65345200 3.08208650 3.89747730
4.44760450 4.55711930 4.00632030
5.46924050 3.21246350 5.19352660
--------------------------------------------------------------------------------------------------------
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 2272
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.7923831E+03 (-0.2571732E+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 = 1631.13117408
-Hartree energ DENC = -7150.74864724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.16303853
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00276083
eigenvalues EBANDS = -434.97909156
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 792.38310329 eV
energy without entropy = 792.38034246 energy(sigma->0) = 792.38218301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6852546E+03 (-0.6675023E+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 = 1631.13117408
-Hartree energ DENC = -7150.74864724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.16303853
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00396072
eigenvalues EBANDS = -1120.23488240
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.12851234 eV
energy without entropy = 107.12455162 energy(sigma->0) = 107.12719210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 851
total energy-change (2. order) :-0.1662068E+03 (-0.1654198E+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 = 1631.13117408
-Hartree energ DENC = -7150.74864724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.16303853
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00770996
eigenvalues EBANDS = -1286.44539317
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.07824918 eV
energy without entropy = -59.08595914 energy(sigma->0) = -59.08081917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.5000316E+01 (-0.4972817E+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 = 1631.13117408
-Hartree energ DENC = -7150.74864724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.16303853
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01171038
eigenvalues EBANDS = -1291.44970923
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.07856482 eV
energy without entropy = -64.09027521 energy(sigma->0) = -64.08246828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1109437E+00 (-0.1107348E+00)
number of electron 75.9999726 magnetization
augmentation part 12.0788457 magnetization
Broyden mixing:
rms(total) = 0.19256E+01 rms(broyden)= 0.19217E+01
rms(prec ) = 0.23918E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7150.74864724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.16303853
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1291.56053889
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.18950849 eV
energy without entropy = -64.20110487 energy(sigma->0) = -64.19337395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) : 0.3670098E+01 (-0.6510770E+01)
number of electron 75.9999723 magnetization
augmentation part 10.8564676 magnetization
Broyden mixing:
rms(total) = 0.18862E+01 rms(broyden)= 0.18800E+01
rms(prec ) = 0.24315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5141
0.5141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7254.76084750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05407737
PAW double counting = 6332.41035322 -6347.27744104
entropy T*S EENTRO = 0.01160248
eigenvalues EBANDS = -1187.82083263
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.51941024 eV
energy without entropy = -60.53101272 energy(sigma->0) = -60.52327774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1680934E+01 (-0.4991296E+01)
number of electron 75.9999745 magnetization
augmentation part 11.2364306 magnetization
Broyden mixing:
rms(total) = 0.90545E+00 rms(broyden)= 0.89754E+00
rms(prec ) = 0.11526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8036
1.2368 0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7247.84849362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62928294
PAW double counting = 6723.56239362 -6737.24567405
entropy T*S EENTRO = 0.01159672
eigenvalues EBANDS = -1193.81125927
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.83847581 eV
energy without entropy = -58.85007252 energy(sigma->0) = -58.84234138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 974
total energy-change (2. order) : 0.9261098E+00 (-0.1592622E+00)
number of electron 75.9999747 magnetization
augmentation part 11.1496937 magnetization
Broyden mixing:
rms(total) = 0.50138E+00 rms(broyden)= 0.50079E+00
rms(prec ) = 0.67994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0505
0.3932 0.9454 1.8128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7255.01857901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.14511335
PAW double counting = 7463.82006074 -7476.71810707
entropy T*S EENTRO = 0.01715903
eigenvalues EBANDS = -1187.02169088
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.91236596 eV
energy without entropy = -57.92952500 energy(sigma->0) = -57.91808564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1183139E+00 (-0.7416827E+00)
number of electron 75.9999733 magnetization
augmentation part 10.9538434 magnetization
Broyden mixing:
rms(total) = 0.99667E+00 rms(broyden)= 0.99014E+00
rms(prec ) = 0.13741E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9474
1.8463 1.0176 0.4628 0.4628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7258.24268393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.45582427
PAW double counting = 8057.40399190 -8069.46427869
entropy T*S EENTRO = 0.05028079
eigenvalues EBANDS = -1185.09749204
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.03067984 eV
energy without entropy = -58.08096063 energy(sigma->0) = -58.04744010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.2543806E+00 (-0.1143444E+01)
number of electron 75.9999747 magnetization
augmentation part 11.1532759 magnetization
Broyden mixing:
rms(total) = 0.38553E+00 rms(broyden)= 0.37395E+00
rms(prec ) = 0.54687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0363
2.2217 1.1626 0.9758 0.4106 0.4106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7258.68481350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.49755247
PAW double counting = 8110.40816046 -8122.32282787
entropy T*S EENTRO = 0.01831418
eigenvalues EBANDS = -1184.55636286
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.77629926 eV
energy without entropy = -57.79461345 energy(sigma->0) = -57.78240399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) : 0.3666237E-01 (-0.2304457E-01)
number of electron 75.9999746 magnetization
augmentation part 11.1185691 magnetization
Broyden mixing:
rms(total) = 0.24229E+00 rms(broyden)= 0.24211E+00
rms(prec ) = 0.34477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9654
2.2531 1.3244 0.8595 0.4257 0.4257 0.5037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7260.36605197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58003267
PAW double counting = 8213.44541295 -8225.20805891
entropy T*S EENTRO = 0.02509934
eigenvalues EBANDS = -1183.07974883
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.73963689 eV
energy without entropy = -57.76473624 energy(sigma->0) = -57.74800334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4932997E-01 (-0.1487218E-01)
number of electron 75.9999746 magnetization
augmentation part 11.1047280 magnetization
Broyden mixing:
rms(total) = 0.13633E+00 rms(broyden)= 0.13597E+00
rms(prec ) = 0.20004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0545
2.5188 1.7470 0.9976 0.6444 0.6444 0.4146 0.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7260.18027654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58780365
PAW double counting = 8208.57735656 -8220.30341493
entropy T*S EENTRO = 0.02081037
eigenvalues EBANDS = -1183.25626390
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.69030692 eV
energy without entropy = -57.71111729 energy(sigma->0) = -57.69724371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.6397173E-02 (-0.8507647E-02)
number of electron 75.9999748 magnetization
augmentation part 11.0898033 magnetization
Broyden mixing:
rms(total) = 0.61320E-01 rms(broyden)= 0.59719E-01
rms(prec ) = 0.83333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9285
2.5121 1.7437 0.9995 0.6437 0.6437 0.4146 0.4146 0.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7260.42396170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.60734757
PAW double counting = 8193.77032866 -8205.45424698
entropy T*S EENTRO = 0.04059635
eigenvalues EBANDS = -1183.08765151
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.68390975 eV
energy without entropy = -57.72450610 energy(sigma->0) = -57.69744186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.3308956E-02 (-0.3526641E-03)
number of electron 75.9999748 magnetization
augmentation part 11.0876232 magnetization
Broyden mixing:
rms(total) = 0.52740E-01 rms(broyden)= 0.52540E-01
rms(prec ) = 0.70155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9245
2.5014 1.7850 0.5777 1.0006 0.6692 0.6692 0.4147 0.4147 0.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7260.39496288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.60436652
PAW double counting = 8192.56436694 -8204.24630868
entropy T*S EENTRO = 0.04678858
eigenvalues EBANDS = -1183.12514705
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.68721870 eV
energy without entropy = -57.73400728 energy(sigma->0) = -57.70281490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.6538804E-03 (-0.2039571E-04)
number of electron 75.9999748 magnetization
augmentation part 11.0876589 magnetization
Broyden mixing:
rms(total) = 0.54888E-01 rms(broyden)= 0.54883E-01
rms(prec ) = 0.72985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1123
2.5330 1.6802 1.6802 1.5493 1.0499 0.6531 0.6531 0.4157 0.4157 0.4930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7260.42554823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.60557684
PAW double counting = 8191.05505874 -8202.73831553
entropy T*S EENTRO = 0.04438151
eigenvalues EBANDS = -1183.09139602
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.68656482 eV
energy without entropy = -57.73094633 energy(sigma->0) = -57.70135866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.6164508E-02 (-0.2254383E-02)
number of electron 75.9999748 magnetization
augmentation part 11.0978865 magnetization
Broyden mixing:
rms(total) = 0.10203E+00 rms(broyden)= 0.10185E+00
rms(prec ) = 0.14353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1282
2.9449 1.7097 1.6000 1.6000 1.0326 0.7488 0.7488 0.4160 0.4160 0.5967
0.5967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7259.99946978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58777709
PAW double counting = 8195.32660487 -8207.01519705
entropy T*S EENTRO = 0.05015409
eigenvalues EBANDS = -1183.50627642
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.69272933 eV
energy without entropy = -57.74288342 energy(sigma->0) = -57.70944736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2842505E-02 (-0.9384448E-02)
number of electron 75.9999745 magnetization
augmentation part 11.0745603 magnetization
Broyden mixing:
rms(total) = 0.95415E-01 rms(broyden)= 0.94037E-01
rms(prec ) = 0.12631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
2.7120 1.7335 1.4209 1.4209 1.0465 0.7432 0.7432 0.5966 0.5966 0.4166
0.4166 0.4024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7259.44826867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57505804
PAW double counting = 8176.24421653 -8187.92844102
entropy T*S EENTRO = 0.03508711
eigenvalues EBANDS = -1184.03121668
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.68988683 eV
energy without entropy = -57.72497394 energy(sigma->0) = -57.70158253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) : 0.3299065E-03 (-0.3661840E-03)
number of electron 75.9999746 magnetization
augmentation part 11.0792010 magnetization
Broyden mixing:
rms(total) = 0.63801E-01 rms(broyden)= 0.63796E-01
rms(prec ) = 0.83590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
2.6509 1.8286 1.0465 1.0465 1.1741 1.1017 1.1017 0.6124 0.6124 0.4173
0.4173 0.4754 0.4754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7259.49812040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57423321
PAW double counting = 8175.03039942 -8186.71466893
entropy T*S EENTRO = 0.03956595
eigenvalues EBANDS = -1183.98464403
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.68955692 eV
energy without entropy = -57.72912287 energy(sigma->0) = -57.70274557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.8645261E-03 (-0.1286776E-02)
number of electron 75.9999747 magnetization
augmentation part 11.0870939 magnetization
Broyden mixing:
rms(total) = 0.20412E-01 rms(broyden)= 0.19406E-01
rms(prec ) = 0.27095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0514
2.7628 2.0151 1.2327 1.2327 1.4972 1.0504 1.0504 0.6817 0.6817 0.4168
0.4168 0.5875 0.5875 0.5058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7259.60084846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57780225
PAW double counting = 8166.80837423 -8178.49759156
entropy T*S EENTRO = 0.04717905
eigenvalues EBANDS = -1183.88901482
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.69042145 eV
energy without entropy = -57.73760050 energy(sigma->0) = -57.70614780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.3903360E-02 (-0.9312715E-03)
number of electron 75.9999747 magnetization
augmentation part 11.0799259 magnetization
Broyden mixing:
rms(total) = 0.37877E-01 rms(broyden)= 0.37693E-01
rms(prec ) = 0.52675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
2.7971 2.3970 2.3970 1.3316 1.3316 1.2301 1.2301 0.7212 0.7212 0.4168
0.4168 0.6483 0.6483 0.5679 0.5679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7259.46970013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57365680
PAW double counting = 8162.49966415 -8174.18847117
entropy T*S EENTRO = 0.04575058
eigenvalues EBANDS = -1184.01890290
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.69432481 eV
energy without entropy = -57.74007539 energy(sigma->0) = -57.70957500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1817153E-02 (-0.1401805E-02)
number of electron 75.9999747 magnetization
augmentation part 11.0879064 magnetization
Broyden mixing:
rms(total) = 0.27046E-01 rms(broyden)= 0.26534E-01
rms(prec ) = 0.37763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1814
3.4338 2.5886 2.1922 1.3249 1.3249 1.2238 1.1231 0.8596 0.8596 0.6938
0.6938 0.4168 0.4168 0.6398 0.5554 0.5554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7259.36823678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.57109544
PAW double counting = 8164.02555593 -8175.72119141
entropy T*S EENTRO = 0.04880611
eigenvalues EBANDS = -1184.11584912
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.69614196 eV
energy without entropy = -57.74494807 energy(sigma->0) = -57.71241066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.5943587E-03 (-0.8127252E-04)
number of electron 75.9999747 magnetization
augmentation part 11.0865136 magnetization
Broyden mixing:
rms(total) = 0.13953E-01 rms(broyden)= 0.13950E-01
rms(prec ) = 0.19609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
3.3710 3.3710 2.2818 1.3350 1.3350 1.5291 1.1565 1.1115 1.1115 0.6959
0.6959 0.4168 0.4168 0.6487 0.6487 0.5713 0.5713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7259.25740355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56586286
PAW double counting = 8163.95939805 -8175.65185483
entropy T*S EENTRO = 0.04828701
eigenvalues EBANDS = -1184.22470372
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.69673632 eV
energy without entropy = -57.74502333 energy(sigma->0) = -57.71283199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.5779625E-03 (-0.6049890E-04)
number of electron 75.9999747 magnetization
augmentation part 11.0853183 magnetization
Broyden mixing:
rms(total) = 0.35183E-02 rms(broyden)= 0.33358E-02
rms(prec ) = 0.42023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2665
4.7337 2.5738 2.0462 1.3396 1.3396 1.7719 1.4960 0.9865 0.9865 0.6979
0.6979 0.8108 0.4168 0.4168 0.6768 0.6768 0.5650 0.5650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7259.16958280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56162315
PAW double counting = 8166.66313682 -8178.35404484
entropy T*S EENTRO = 0.04762764
eigenvalues EBANDS = -1184.30975212
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.69731428 eV
energy without entropy = -57.74494192 energy(sigma->0) = -57.71319016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1717796E-03 (-0.4778497E-05)
number of electron 75.9999747 magnetization
augmentation part 11.0849394 magnetization
Broyden mixing:
rms(total) = 0.18152E-02 rms(broyden)= 0.17419E-02
rms(prec ) = 0.23428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3722
6.0318 3.0791 2.3653 1.8864 1.3406 1.3406 1.1301 1.1301 1.0386 0.9926
0.9926 0.7004 0.7004 0.4168 0.4168 0.6892 0.6892 0.5656 0.5656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7259.16167091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56178525
PAW double counting = 8166.61021289 -8178.30104826
entropy T*S EENTRO = 0.04733821
eigenvalues EBANDS = -1184.31778111
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.69748606 eV
energy without entropy = -57.74482427 energy(sigma->0) = -57.71326547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) :-0.1929225E-03 (-0.2941710E-05)
number of electron 75.9999747 magnetization
augmentation part 11.0850706 magnetization
Broyden mixing:
rms(total) = 0.11322E-02 rms(broyden)= 0.11307E-02
rms(prec ) = 0.13892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3964
6.7200 2.9564 2.4748 1.3393 1.3393 1.7443 1.7443 1.2318 0.9826 0.9826
0.9850 0.6996 0.6996 0.4168 0.4168 0.7049 0.6792 0.6792 0.5655 0.5655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7259.15436588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56173746
PAW double counting = 8167.35859317 -8179.04973230
entropy T*S EENTRO = 0.04741829
eigenvalues EBANDS = -1184.32500758
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.69767898 eV
energy without entropy = -57.74509727 energy(sigma->0) = -57.71348508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.4944695E-04 (-0.9599363E-06)
number of electron 75.9999747 magnetization
augmentation part 11.0848695 magnetization
Broyden mixing:
rms(total) = 0.10323E-02 rms(broyden)= 0.10237E-02
rms(prec ) = 0.13902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4566
7.1151 2.7165 2.7165 2.2107 2.2107 1.3395 1.3395 1.2346 1.0757 1.0757
1.0178 0.8951 0.8951 0.6998 0.6998 0.4168 0.4168 0.6910 0.6910 0.5654
0.5654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7259.15147443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56195753
PAW double counting = 8167.43276244 -8179.12404903
entropy T*S EENTRO = 0.04725609
eigenvalues EBANDS = -1184.32785888
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.69772843 eV
energy without entropy = -57.74498452 energy(sigma->0) = -57.71348046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.5114246E-04 (-0.4946048E-06)
number of electron 75.9999747 magnetization
augmentation part 11.0848520 magnetization
Broyden mixing:
rms(total) = 0.96314E-03 rms(broyden)= 0.96140E-03
rms(prec ) = 0.12666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
7.3902 2.7913 2.7913 2.6304 1.3397 1.3397 1.7311 1.7311 1.0476 1.0476
1.0383 1.0383 0.8261 0.8261 0.7002 0.7002 0.4168 0.4168 0.6896 0.6896
0.5654 0.5654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7259.15080210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56225900
PAW double counting = 8167.18077087 -8178.87233029
entropy T*S EENTRO = 0.04724425
eigenvalues EBANDS = -1184.32859916
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.69777957 eV
energy without entropy = -57.74502382 energy(sigma->0) = -57.71352766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1061546E-04 (-0.1553097E-06)
number of electron 75.9999747 magnetization
augmentation part 11.0848044 magnetization
Broyden mixing:
rms(total) = 0.10567E-02 rms(broyden)= 0.10562E-02
rms(prec ) = 0.14992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5054
7.6982 3.1330 3.1330 2.3833 1.3396 1.3396 1.7617 1.7617 1.1486 1.1486
1.1775 1.1775 0.9126 0.8832 0.8832 0.6999 0.6999 0.4168 0.4168 0.6898
0.6898 0.5654 0.5654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7259.15023390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56221140
PAW double counting = 8167.03905325 -8178.73053815
entropy T*S EENTRO = 0.04727029
eigenvalues EBANDS = -1184.32923095
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.69779019 eV
energy without entropy = -57.74506047 energy(sigma->0) = -57.71354695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 495
total energy-change (2. order) :-0.7981987E-05 (-0.4238104E-06)
number of electron 75.9999747 magnetization
augmentation part 11.0848044 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1631.13117408
-Hartree energ DENC = -7259.14996679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56216692
PAW double counting = 8166.96884599 -8178.66026329
entropy T*S EENTRO = 0.04733742
eigenvalues EBANDS = -1184.32959628
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.69779817 eV
energy without entropy = -57.74513559 energy(sigma->0) = -57.71357731
--------------------------------------------------------------------------------------------------------
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 -96.6227 2 -96.8107 3 -77.2655 4 -86.4186 5 -86.6047
6 -86.6171 7 -85.7401 8 -85.7454 9 -87.9821 10 -84.6619
11 -85.2978 12 -83.6678
E-fermi : -6.8165 XC(G=0): -2.2140 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.7883 2.00000
2 -31.1990 2.00000
3 -30.5859 2.00000
4 -30.4275 2.00000
5 -30.2172 2.00000
6 -29.4717 2.00000
7 -28.7444 2.00000
8 -28.1814 2.00000
9 -26.4536 2.00000
10 -20.7365 2.00000
11 -15.0945 2.00000
12 -13.9948 2.00000
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14 -13.3320 2.00000
15 -12.9338 2.00000
16 -12.7149 2.00000
17 -12.5118 2.00000
18 -11.9050 2.00000
19 -11.7809 2.00000
20 -11.5004 2.00000
21 -11.4120 2.00000
22 -11.3539 2.00000
23 -11.2448 2.00000
24 -10.8719 2.00000
25 -10.7689 2.00000
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28 -10.3287 2.00000
29 -10.1241 2.00000
30 -10.0460 2.00000
31 -9.6320 2.00000
32 -9.5933 2.00000
33 -8.9346 2.00000
34 -8.3176 2.00000
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36 -7.6515 2.00000
37 -7.4554 2.00006
38 -7.0332 2.06353
39 -6.5968 -0.06509
40 -3.3950 -0.00000
41 -1.4684 0.00000
42 -0.8123 0.00000
43 0.7425 0.00000
44 0.9053 0.00000
45 1.1058 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.7894 2.00000
2 -31.2005 2.00000
3 -30.5870 2.00000
4 -30.4289 2.00000
5 -30.2181 2.00000
6 -29.4735 2.00000
7 -28.7458 2.00000
8 -28.1828 2.00000
9 -26.4550 2.00000
10 -20.7368 2.00000
11 -15.0952 2.00000
12 -13.9956 2.00000
13 -13.6994 2.00000
14 -13.3331 2.00000
15 -12.9348 2.00000
16 -12.7160 2.00000
17 -12.5131 2.00000
18 -11.9059 2.00000
19 -11.7821 2.00000
20 -11.5015 2.00000
21 -11.4134 2.00000
22 -11.3553 2.00000
23 -11.2456 2.00000
24 -10.8734 2.00000
25 -10.7704 2.00000
26 -10.5866 2.00000
27 -10.3615 2.00000
28 -10.3299 2.00000
29 -10.1256 2.00000
30 -10.0473 2.00000
31 -9.6333 2.00000
32 -9.5946 2.00000
33 -8.9362 2.00000
34 -8.3200 2.00000
35 -8.1297 2.00000
36 -7.6531 2.00000
37 -7.4570 2.00006
38 -7.0350 2.06454
39 -6.5986 -0.06416
40 -3.3942 -0.00000
41 -1.4823 0.00000
42 -0.7830 0.00000
43 0.7483 0.00000
44 0.9068 0.00000
45 1.0814 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.7895 2.00000
2 -31.2004 2.00000
3 -30.5871 2.00000
4 -30.4289 2.00000
5 -30.2184 2.00000
6 -29.4731 2.00000
7 -28.7461 2.00000
8 -28.1826 2.00000
9 -26.4550 2.00000
10 -20.7368 2.00000
11 -15.0952 2.00000
12 -13.9976 2.00000
13 -13.6992 2.00000
14 -13.3300 2.00000
15 -12.9374 2.00000
16 -12.7174 2.00000
17 -12.5094 2.00000
18 -11.9025 2.00000
19 -11.7737 2.00000
20 -11.5168 2.00000
21 -11.4145 2.00000
22 -11.3586 2.00000
23 -11.2388 2.00000
24 -10.8743 2.00000
25 -10.7709 2.00000
26 -10.5871 2.00000
27 -10.3618 2.00000
28 -10.3267 2.00000
29 -10.1280 2.00000
30 -10.0470 2.00000
31 -9.6340 2.00000
32 -9.5938 2.00000
33 -8.9361 2.00000
34 -8.3188 2.00000
35 -8.1299 2.00000
36 -7.6531 2.00000
37 -7.4580 2.00006
38 -7.0346 2.06431
39 -6.5997 -0.06357
40 -3.3847 -0.00000
41 -1.4672 0.00000
42 -0.8400 0.00000
43 0.6996 0.00000
44 0.9976 0.00000
45 1.2192 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.7895 2.00000
2 -31.2002 2.00000
3 -30.5871 2.00000
4 -30.4291 2.00000
5 -30.2183 2.00000
6 -29.4732 2.00000
7 -28.7458 2.00000
8 -28.1828 2.00000
9 -26.4551 2.00000
10 -20.7368 2.00000
11 -15.0953 2.00000
12 -13.9955 2.00000
13 -13.6994 2.00000
14 -13.3332 2.00000
15 -12.9348 2.00000
16 -12.7160 2.00000
17 -12.5133 2.00000
18 -11.9060 2.00000
19 -11.7820 2.00000
20 -11.5013 2.00000
21 -11.4133 2.00000
22 -11.3551 2.00000
23 -11.2458 2.00000
24 -10.8734 2.00000
25 -10.7704 2.00000
26 -10.5869 2.00000
27 -10.3616 2.00000
28 -10.3296 2.00000
29 -10.1252 2.00000
30 -10.0475 2.00000
31 -9.6336 2.00000
32 -9.5946 2.00000
33 -8.9363 2.00000
34 -8.3194 2.00000
35 -8.1298 2.00000
36 -7.6531 2.00000
37 -7.4569 2.00006
38 -7.0349 2.06448
39 -6.5988 -0.06406
40 -3.3952 -0.00000
41 -1.4710 0.00000
42 -0.7764 0.00000
43 0.5058 0.00000
44 0.9351 0.00000
45 1.2751 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.7895 2.00000
2 -31.2003 2.00000
3 -30.5870 2.00000
4 -30.4288 2.00000
5 -30.2184 2.00000
6 -29.4730 2.00000
7 -28.7458 2.00000
8 -28.1827 2.00000
9 -26.4549 2.00000
10 -20.7368 2.00000
11 -15.0954 2.00000
12 -13.9976 2.00000
13 -13.6991 2.00000
14 -13.3299 2.00000
15 -12.9372 2.00000
16 -12.7173 2.00000
17 -12.5094 2.00000
18 -11.9022 2.00000
19 -11.7737 2.00000
20 -11.5170 2.00000
21 -11.4143 2.00000
22 -11.3586 2.00000
23 -11.2384 2.00000
24 -10.8743 2.00000
25 -10.7706 2.00000
26 -10.5873 2.00000
27 -10.3617 2.00000
28 -10.3263 2.00000
29 -10.1281 2.00000
30 -10.0471 2.00000
31 -9.6337 2.00000
32 -9.5939 2.00000
33 -8.9360 2.00000
34 -8.3189 2.00000
35 -8.1296 2.00000
36 -7.6531 2.00000
37 -7.4580 2.00006
38 -7.0346 2.06433
39 -6.5992 -0.06382
40 -3.3826 -0.00000
41 -1.4782 0.00000
42 -0.8112 0.00000
43 0.8331 0.00000
44 0.9994 0.00000
45 1.0816 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.7894 2.00000
2 -31.2003 2.00000
3 -30.5872 2.00000
4 -30.4287 2.00000
5 -30.2182 2.00000
6 -29.4731 2.00000
7 -28.7461 2.00000
8 -28.1824 2.00000
9 -26.4550 2.00000
10 -20.7368 2.00000
11 -15.0952 2.00000
12 -13.9976 2.00000
13 -13.6993 2.00000
14 -13.3300 2.00000
15 -12.9372 2.00000
16 -12.7173 2.00000
17 -12.5092 2.00000
18 -11.9023 2.00000
19 -11.7736 2.00000
20 -11.5166 2.00000
21 -11.4145 2.00000
22 -11.3589 2.00000
23 -11.2388 2.00000
24 -10.8745 2.00000
25 -10.7706 2.00000
26 -10.5870 2.00000
27 -10.3617 2.00000
28 -10.3269 2.00000
29 -10.1280 2.00000
30 -10.0470 2.00000
31 -9.6338 2.00000
32 -9.5938 2.00000
33 -8.9359 2.00000
34 -8.3186 2.00000
35 -8.1298 2.00000
36 -7.6530 2.00000
37 -7.4584 2.00006
38 -7.0341 2.06406
39 -6.5987 -0.06411
40 -3.3842 -0.00000
41 -1.4671 0.00000
42 -0.8075 0.00000
43 0.6833 0.00000
44 0.9296 0.00000
45 1.0013 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.7895 2.00000
2 -31.2004 2.00000
3 -30.5869 2.00000
4 -30.4289 2.00000
5 -30.2181 2.00000
6 -29.4734 2.00000
7 -28.7456 2.00000
8 -28.1828 2.00000
9 -26.4549 2.00000
10 -20.7368 2.00000
11 -15.0951 2.00000
12 -13.9956 2.00000
13 -13.6992 2.00000
14 -13.3330 2.00000
15 -12.9348 2.00000
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18 -11.9058 2.00000
19 -11.7819 2.00000
20 -11.5015 2.00000
21 -11.4132 2.00000
22 -11.3552 2.00000
23 -11.2453 2.00000
24 -10.8734 2.00000
25 -10.7702 2.00000
26 -10.5869 2.00000
27 -10.3616 2.00000
28 -10.3297 2.00000
29 -10.1257 2.00000
30 -10.0476 2.00000
31 -9.6334 2.00000
32 -9.5945 2.00000
33 -8.9362 2.00000
34 -8.3200 2.00000
35 -8.1296 2.00000
36 -7.6530 2.00000
37 -7.4570 2.00006
38 -7.0349 2.06446
39 -6.5986 -0.06414
40 -3.3926 -0.00000
41 -1.4810 0.00000
42 -0.7504 0.00000
43 0.6022 0.00000
44 0.9033 0.00000
45 1.1636 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.7885 2.00000
2 -31.1995 2.00000
3 -30.5859 2.00000
4 -30.4277 2.00000
5 -30.2172 2.00000
6 -29.4721 2.00000
7 -28.7447 2.00000
8 -28.1815 2.00000
9 -26.4538 2.00000
10 -20.7365 2.00000
11 -15.0947 2.00000
12 -13.9971 2.00000
13 -13.6985 2.00000
14 -13.3292 2.00000
15 -12.9363 2.00000
16 -12.7167 2.00000
17 -12.5082 2.00000
18 -11.9017 2.00000
19 -11.7729 2.00000
20 -11.5157 2.00000
21 -11.4135 2.00000
22 -11.3577 2.00000
23 -11.2378 2.00000
24 -10.8733 2.00000
25 -10.7696 2.00000
26 -10.5861 2.00000
27 -10.3605 2.00000
28 -10.3251 2.00000
29 -10.1270 2.00000
30 -10.0464 2.00000
31 -9.6327 2.00000
32 -9.5927 2.00000
33 -8.9349 2.00000
34 -8.3179 2.00000
35 -8.1279 2.00000
36 -7.6517 2.00000
37 -7.4569 2.00006
38 -7.0330 2.06341
39 -6.5977 -0.06464
40 -3.3808 -0.00000
41 -1.4748 0.00000
42 -0.7813 0.00000
43 0.7549 0.00000
44 1.0638 0.00000
45 1.1304 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
19.954 27.848 0.002 0.004 -0.000 0.004 0.007 -0.000
27.848 38.872 0.003 0.005 -0.000 0.006 0.009 -0.001
0.002 0.003 4.393 -0.001 0.002 8.197 -0.002 0.003
0.004 0.005 -0.001 4.395 0.000 -0.002 8.202 0.001
-0.000 -0.000 0.002 0.000 4.396 0.003 0.001 8.204
0.004 0.006 8.197 -0.002 0.003 15.308 -0.004 0.006
0.007 0.009 -0.002 8.202 0.001 -0.004 15.316 0.001
-0.000 -0.001 0.003 0.001 8.204 0.006 0.001 15.320
total augmentation occupancy for first ion, spin component: 1
12.677 -6.897 1.223 0.487 -1.027 -0.495 -0.189 0.417
-6.897 4.007 -0.830 -0.323 0.676 0.313 0.119 -0.260
1.223 -0.830 4.920 -0.346 0.986 -1.569 0.146 -0.419
0.487 -0.323 -0.346 6.349 0.063 0.147 -2.178 -0.031
-1.027 0.676 0.986 0.063 6.096 -0.420 -0.030 -2.070
-0.495 0.313 -1.569 0.147 -0.420 0.532 -0.059 0.172
-0.189 0.119 0.146 -2.178 -0.030 -0.059 0.782 0.012
0.417 -0.260 -0.419 -0.031 -2.070 0.172 0.012 0.739
------------------------ 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 -46.65270 2925.12610 -1247.34701 33.81193 -84.93323 -403.52826
Hartree 1814.09985 4665.56589 779.48140 -8.62233 -29.14886 -279.45783
E(xc) -405.65408 -406.10172 -406.49583 0.23616 -0.09253 -0.40787
Local -2838.06518 -8695.01516 -623.07825 -14.40199 111.19876 668.52042
n-local -305.76943 -307.95948 -303.13920 -1.13074 0.21323 -1.46529
augment 148.44620 152.71586 150.30247 -0.43022 0.75303 2.03270
Kinetic 1595.23976 1635.19908 1612.57022 -8.20742 0.11959 17.86810
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2769474 -10.3908036 -17.6275661 1.2553955 -1.8900042 3.5619672
in kB -29.2829108 -16.6479100 -28.2424868 2.0113662 -3.0281219 5.7069031
external PRESSURE = -24.7244359 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
-----------------------------------------------------------------------------------------------
0.244E+02 -.254E+02 -.678E+00 -.252E+02 0.254E+02 0.264E+00 0.109E+01 0.104E+00 -.397E+00 0.176E-03 0.454E-04 -.246E-04
-.277E+02 -.244E+01 -.398E+02 0.178E+02 -.730E+01 0.396E+02 0.104E+02 0.941E+01 -.384E+01 0.364E-03 -.229E-04 -.695E-04
0.811E+02 0.180E+02 -.966E+02 -.961E+02 -.409E+02 0.115E+03 0.153E+02 0.230E+02 -.178E+02 -.184E-03 -.235E-04 -.138E-03
0.458E+02 -.194E+03 0.329E+03 -.441E+02 0.220E+03 -.372E+03 -.169E+01 -.267E+02 0.436E+02 0.428E-03 0.109E-03 -.205E-03
-.132E+03 -.183E+03 -.311E+03 0.155E+03 0.209E+03 0.349E+03 -.231E+02 -.264E+02 -.375E+02 0.233E-03 0.854E-04 -.233E-04
0.381E+03 -.325E+02 -.105E+03 -.431E+03 0.196E+02 0.119E+03 0.491E+02 0.128E+02 -.142E+02 0.449E-03 -.327E-03 0.376E-04
0.312E+03 -.401E+02 -.220E+03 -.346E+03 0.585E+02 0.239E+03 0.361E+02 -.183E+02 -.203E+02 0.348E-03 0.542E-04 -.230E-03
0.274E+02 0.250E+03 -.268E+03 -.279E+02 -.291E+03 0.297E+03 0.975E+00 0.411E+02 -.285E+02 0.512E-03 0.108E-04 -.843E-04
-.462E+03 -.166E+03 0.982E+02 0.510E+03 0.178E+03 -.115E+03 -.474E+02 -.109E+02 0.175E+02 -.367E-03 -.176E-03 -.505E-05
0.224E+03 0.166E+03 0.331E+03 -.237E+03 -.176E+03 -.369E+03 0.141E+02 0.104E+02 0.398E+02 0.407E-03 0.327E-04 -.147E-03
-.137E+03 0.191E+02 0.359E+03 0.148E+03 -.164E+02 -.367E+03 -.129E+02 -.194E+01 0.100E+02 0.317E-03 -.203E-03 -.314E-03
-.362E+03 0.175E+03 -.674E+02 0.377E+03 -.178E+03 0.654E+02 -.169E+02 0.233E+01 0.279E+01 -.139E-03 0.247E-03 -.117E-03
-----------------------------------------------------------------------------------------------
-.251E+02 -.149E+02 0.869E+01 0.114E-12 -.199E-12 0.242E-12 0.251E+02 0.149E+02 -.868E+01 0.254E-02 -.169E-03 -.132E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.12152 7.71659 5.33494 0.261254 0.100313 -0.811851
3.26857 3.52594 5.40329 0.563639 -0.322225 -4.006417
4.05315 6.11411 5.18882 0.365817 0.083126 0.149627
3.17270 8.53957 3.98076 -0.035058 -0.152394 0.277293
3.84853 8.50790 6.49858 -0.014996 -0.242253 -0.145460
1.66325 7.33738 5.75233 -0.409053 -0.095328 0.086656
2.02048 4.33184 6.14150 1.968132 0.042238 -0.911368
3.25110 2.24609 6.31466 0.426298 -0.425771 0.465838
5.27443 6.55644 4.76051 0.362472 0.438551 0.547066
2.65345 3.08209 3.89748 0.268895 0.122411 2.415566
4.44760 4.55712 4.00632 -1.684873 0.708787 1.147891
5.46924 3.21246 5.19353 -2.072526 -0.257455 0.785159
-----------------------------------------------------------------------------------
total drift: 0.018008 -0.015487 0.005946
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -57.6977981703 eV
energy without entropy= -57.7451355921 energy(sigma->0) = -57.71357731
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.936 0.487 2.057
2 0.588 0.752 0.364 1.704
3 1.077 1.799 0.027 2.903
4 1.477 3.739 0.006 5.223
5 1.478 3.737 0.006 5.221
6 1.477 3.748 0.007 5.232
7 1.479 3.712 0.005 5.196
8 1.477 3.747 0.006 5.231
9 1.497 3.634 0.015 5.146
10 1.478 3.713 0.005 5.195
11 1.506 3.584 0.003 5.093
12 1.492 3.599 0.001 5.091
--------------------------------------------------
tot 15.66 36.70 0.93 53.29
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): 199.535
User time (sec): 198.471
System time (sec): 1.064
Elapsed time (sec): 199.679
Maximum memory used (kb): 921616.
Average memory used (kb): N/A
Minor page faults: 213936
Major page faults: 0
Voluntary context switches: 2963