./iterations/neb0_image03_iter77_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 03:20:22
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 0.301 0.745 0.539- 6 1.58 5 1.58 4 1.58 3 1.78
2 0.312 0.414 0.526- 8 1.59 10 1.61 7 1.62 3 1.81 11 1.97
3 0.376 0.584 0.524- 9 1.41 1 1.78 2 1.81
4 0.317 0.820 0.401- 1 1.58
5 0.382 0.821 0.652- 1 1.58
6 0.148 0.739 0.577- 1 1.58
7 0.180 0.468 0.601- 2 1.62
8 0.371 0.310 0.632- 2 1.59
9 0.513 0.610 0.505- 3 1.41
10 0.244 0.355 0.393- 2 1.61
11 0.471 0.380 0.413- 12 1.63 2 1.97
12 0.609 0.328 0.484- 11 1.63
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)
0.301251270 0.745061600 0.539034830
0.312485970 0.413898430 0.525860000
0.375635990 0.583771990 0.524068500
0.317084830 0.820426960 0.400736780
0.382050110 0.820815330 0.651863460
0.148386440 0.738679330 0.577414330
0.179707470 0.467580470 0.601465100
0.371125540 0.310316430 0.631690090
0.512643440 0.609563110 0.505228280
0.244434460 0.354851990 0.392759890
0.470835980 0.379746820 0.413101160
0.608762270 0.328039320 0.484048320
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)
0.30125127 0.74506160 0.53903483
0.31248597 0.41389843 0.52586000
0.37563599 0.58377199 0.52406850
0.31708483 0.82042696 0.40073678
0.38205011 0.82081533 0.65186346
0.14838644 0.73867933 0.57741433
0.17970747 0.46758047 0.60146510
0.37112554 0.31031643 0.63169009
0.51264344 0.60956311 0.50522828
0.24443446 0.35485199 0.39275989
0.47083598 0.37974682 0.41310116
0.60876227 0.32803932 0.48404832
position of ions in cartesian coordinates (Angst):
3.01251270 7.45061600 5.39034830
3.12485970 4.13898430 5.25860000
3.75635990 5.83771990 5.24068500
3.17084830 8.20426960 4.00736780
3.82050110 8.20815330 6.51863460
1.48386440 7.38679330 5.77414330
1.79707470 4.67580470 6.01465100
3.71125540 3.10316430 6.31690090
5.12643440 6.09563110 5.05228280
2.44434460 3.54851990 3.92759890
4.70835980 3.79746820 4.13101160
6.08762270 3.28039320 4.84048320
--------------------------------------------------------------------------------------------------------
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 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. 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 2273
Maximum index for augmentation-charges 4059 (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) : 0.7929019E+03 (-0.2590500E+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 = 1881.54356816
-Hartree energ DENC = -7386.33832904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.40566045
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00806851
eigenvalues EBANDS = -450.53091177
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 792.90192496 eV
energy without entropy = 792.89385645 energy(sigma->0) = 792.89923546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.6916574E+03 (-0.6726014E+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 = 1881.54356816
-Hartree energ DENC = -7386.33832904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.40566045
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00157828
eigenvalues EBANDS = -1142.18178007
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.24456642 eV
energy without entropy = 101.24298814 energy(sigma->0) = 101.24404033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1606207E+03 (-0.1601471E+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 = 1881.54356816
-Hartree energ DENC = -7386.33832904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.40566045
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01297784
eigenvalues EBANDS = -1302.81390234
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37615629 eV
energy without entropy = -59.38913412 energy(sigma->0) = -59.38048223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4594829E+01 (-0.4558668E+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 = 1881.54356816
-Hartree energ DENC = -7386.33832904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.40566045
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01162687
eigenvalues EBANDS = -1307.40738081
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.97098572 eV
energy without entropy = -63.98261259 energy(sigma->0) = -63.97486134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.8321672E-01 (-0.8307366E-01)
number of electron 76.0000394 magnetization
augmentation part 11.8330050 magnetization
Broyden mixing:
rms(total) = 0.20151E+01 rms(broyden)= 0.20056E+01
rms(prec ) = 0.23197E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1881.54356816
-Hartree energ DENC = -7386.33832904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.40566045
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1307.49056704
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.05420244 eV
energy without entropy = -64.06579882 energy(sigma->0) = -64.05806790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2128191E+01 (-0.5045424E+01)
number of electron 76.0000443 magnetization
augmentation part 11.5037832 magnetization
Broyden mixing:
rms(total) = 0.17617E+01 rms(broyden)= 0.17534E+01
rms(prec ) = 0.24361E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5914
0.5914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1881.54356816
-Hartree energ DENC = -7469.45848008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.02809548
PAW double counting = 6441.09727785 -6455.08219461
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -1225.79837882
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.92601116 eV
energy without entropy = -61.93760824 energy(sigma->0) = -61.92987685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1051
total energy-change (2. order) : 0.1364919E+01 (-0.6047476E+01)
number of electron 76.0000359 magnetization
augmentation part 11.0600129 magnetization
Broyden mixing:
rms(total) = 0.11187E+01 rms(broyden)= 0.11066E+01
rms(prec ) = 0.13188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8436
1.3712 0.3161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1881.54356816
-Hartree energ DENC = -7485.17806320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.12217038
PAW double counting = 6921.90131021 -6936.03367313
entropy T*S EENTRO = 0.02340649
eigenvalues EBANDS = -1209.67231458
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.56109189 eV
energy without entropy = -60.58449838 energy(sigma->0) = -60.56889406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.7332340E+00 (-0.1154525E+00)
number of electron 76.0000365 magnetization
augmentation part 11.0628612 magnetization
Broyden mixing:
rms(total) = 0.70130E+00 rms(broyden)= 0.70053E+00
rms(prec ) = 0.89562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0078
0.3713 0.8850 1.7670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1881.54356816
-Hartree energ DENC = -7490.42218663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.54778507
PAW double counting = 7999.61278692 -8012.68743167
entropy T*S EENTRO = 0.02108551
eigenvalues EBANDS = -1205.17596903
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.82785787 eV
energy without entropy = -59.84894339 energy(sigma->0) = -59.83488638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.6073206E+00 (-0.9478070E-01)
number of electron 76.0000368 magnetization
augmentation part 11.0828604 magnetization
Broyden mixing:
rms(total) = 0.45126E+00 rms(broyden)= 0.45105E+00
rms(prec ) = 0.61542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9843
1.9668 0.9689 0.3507 0.6509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1881.54356816
-Hartree energ DENC = -7492.53533928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79739136
PAW double counting = 8586.41616953 -8598.81711773
entropy T*S EENTRO = 0.01184610
eigenvalues EBANDS = -1203.36955923
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.22053731 eV
energy without entropy = -59.23238341 energy(sigma->0) = -59.22448601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.9207128E-01 (-0.2259608E+00)
number of electron 76.0000403 magnetization
augmentation part 11.2359314 magnetization
Broyden mixing:
rms(total) = 0.59529E+00 rms(broyden)= 0.58695E+00
rms(prec ) = 0.84304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9598
1.9437 1.2433 0.3323 0.6400 0.6400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1881.54356816
-Hartree energ DENC = -7493.52210254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83678300
PAW double counting = 8751.18556225 -8763.37893082
entropy T*S EENTRO = -0.02465682
eigenvalues EBANDS = -1202.50119305
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.12846603 eV
energy without entropy = -59.10380921 energy(sigma->0) = -59.12024709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1262177E+00 (-0.5117452E+00)
number of electron 76.0000368 magnetization
augmentation part 11.0848196 magnetization
Broyden mixing:
rms(total) = 0.37966E+00 rms(broyden)= 0.37157E+00
rms(prec ) = 0.53389E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0278
2.2626 1.5697 0.9726 0.3189 0.5216 0.5216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1881.54356816
-Hartree energ DENC = -7494.09349936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87522592
PAW double counting = 8766.93609231 -8779.07869981
entropy T*S EENTRO = 0.01164954
eigenvalues EBANDS = -1202.18152430
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.25468377 eV
energy without entropy = -59.26633331 energy(sigma->0) = -59.25856695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 862
total energy-change (2. order) : 0.1239963E+00 (-0.1677711E-01)
number of electron 76.0000369 magnetization
augmentation part 11.0951762 magnetization
Broyden mixing:
rms(total) = 0.30110E+00 rms(broyden)= 0.30085E+00
rms(prec ) = 0.43499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0709
2.4765 1.7914 1.0562 0.6991 0.5749 0.5749 0.3231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1881.54356816
-Hartree energ DENC = -7494.69993499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90188973
PAW double counting = 8789.82196098 -8801.88445975
entropy T*S EENTRO = 0.04936812
eigenvalues EBANDS = -1201.59558352
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.13068750 eV
energy without entropy = -59.18005562 energy(sigma->0) = -59.14714354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.9721829E-02 (-0.1226638E+00)
number of electron 76.0000402 magnetization
augmentation part 11.2373521 magnetization
Broyden mixing:
rms(total) = 0.54842E+00 rms(broyden)= 0.54131E+00
rms(prec ) = 0.78226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0182
2.3495 1.9570 1.0706 0.8332 0.6193 0.4946 0.4946 0.3266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1881.54356816
-Hartree energ DENC = -7495.19982550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92604164
PAW double counting = 8780.53471340 -8792.57234029
entropy T*S EENTRO = -0.02919634
eigenvalues EBANDS = -1201.07587417
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.14040933 eV
energy without entropy = -59.11121298 energy(sigma->0) = -59.13067721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 982
total energy-change (2. order) : 0.5839318E-01 (-0.1276390E+00)
number of electron 76.0000372 magnetization
augmentation part 11.1052819 magnetization
Broyden mixing:
rms(total) = 0.22449E+00 rms(broyden)= 0.21493E+00
rms(prec ) = 0.31299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0194
2.5431 2.0901 1.1883 0.9174 0.6594 0.5092 0.5092 0.3317 0.4261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1881.54356816
-Hartree energ DENC = -7495.77679884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97427997
PAW double counting = 8779.05042319 -8791.09597985
entropy T*S EENTRO = 0.03846258
eigenvalues EBANDS = -1200.54847514
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08201615 eV
energy without entropy = -59.12047873 energy(sigma->0) = -59.09483701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 779
total energy-change (2. order) :-0.2546673E-01 (-0.6286849E-02)
number of electron 76.0000378 magnetization
augmentation part 11.1338951 magnetization
Broyden mixing:
rms(total) = 0.48492E-01 rms(broyden)= 0.48192E-01
rms(prec ) = 0.70126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0677
2.4759 2.2311 1.3334 1.2577 0.9653 0.5868 0.5868 0.3288 0.4555 0.4555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1881.54356816
-Hartree energ DENC = -7495.93182934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95410193
PAW double counting = 8772.84686023 -8784.88098489
entropy T*S EENTRO = 0.01229056
eigenvalues EBANDS = -1200.38399331
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.10748287 eV
energy without entropy = -59.11977343 energy(sigma->0) = -59.11157972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.4363895E-02 (-0.9508134E-04)
number of electron 76.0000379 magnetization
augmentation part 11.1362960 magnetization
Broyden mixing:
rms(total) = 0.34979E-01 rms(broyden)= 0.34899E-01
rms(prec ) = 0.50924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1576
2.8152 2.4670 1.9338 1.0958 1.0056 1.0056 0.3291 0.5731 0.5731 0.4677
0.4677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1881.54356816
-Hartree energ DENC = -7495.95658574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94829733
PAW double counting = 8770.28182452 -8782.30878492
entropy T*S EENTRO = 0.01025872
eigenvalues EBANDS = -1200.36292862
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.11184677 eV
energy without entropy = -59.12210548 energy(sigma->0) = -59.11526634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 982
total energy-change (2. order) :-0.2531814E-02 (-0.5504707E-03)
number of electron 76.0000381 magnetization
augmentation part 11.1458786 magnetization
Broyden mixing:
rms(total) = 0.20845E-01 rms(broyden)= 0.19815E-01
rms(prec ) = 0.29075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
2.8739 2.5865 2.0953 1.1277 1.1277 0.9723 0.9723 0.3290 0.5793 0.5793
0.4661 0.4661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1881.54356816
-Hartree energ DENC = -7496.07059607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94660696
PAW double counting = 8769.33218051 -8781.35289279
entropy T*S EENTRO = 0.00266464
eigenvalues EBANDS = -1200.24841378
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.11437858 eV
energy without entropy = -59.11704322 energy(sigma->0) = -59.11526679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1410287E-02 (-0.2095934E-04)
number of electron 76.0000381 magnetization
augmentation part 11.1469707 magnetization
Broyden mixing:
rms(total) = 0.26478E-01 rms(broyden)= 0.26404E-01
rms(prec ) = 0.38420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1749
2.9287 2.6004 2.1588 1.2928 1.2928 0.9363 0.8307 0.8307 0.3290 0.4663
0.4663 0.5708 0.5708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1881.54356816
-Hartree energ DENC = -7496.09918745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94550158
PAW double counting = 8769.95111888 -8781.97271901
entropy T*S EENTRO = 0.00190557
eigenvalues EBANDS = -1200.21848038
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.11578887 eV
energy without entropy = -59.11769443 energy(sigma->0) = -59.11642406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) : 0.5747487E-04 (-0.5961712E-04)
number of electron 76.0000381 magnetization
augmentation part 11.1438775 magnetization
Broyden mixing:
rms(total) = 0.89922E-02 rms(broyden)= 0.88657E-02
rms(prec ) = 0.13034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
3.6414 2.5522 2.2397 2.0066 1.1239 1.1239 0.9626 0.9626 0.8636 0.3290
0.4663 0.4663 0.5755 0.5755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1881.54356816
-Hartree energ DENC = -7496.15993275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94623828
PAW double counting = 8770.93638833 -8782.96158474
entropy T*S EENTRO = 0.00416830
eigenvalues EBANDS = -1200.15708075
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.11573139 eV
energy without entropy = -59.11989969 energy(sigma->0) = -59.11712083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.4112855E-03 (-0.4547409E-05)
number of electron 76.0000381 magnetization
augmentation part 11.1432275 magnetization
Broyden mixing:
rms(total) = 0.48425E-02 rms(broyden)= 0.47846E-02
rms(prec ) = 0.71091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3535
4.5959 2.5743 2.5743 2.0077 1.1289 1.1289 1.0002 1.0002 0.9398 0.9398
0.3290 0.4663 0.4663 0.5751 0.5751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1881.54356816
-Hartree energ DENC = -7496.17038282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94562566
PAW double counting = 8771.05561597 -8783.08145907
entropy T*S EENTRO = 0.00471951
eigenvalues EBANDS = -1200.14633387
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.11614268 eV
energy without entropy = -59.12086219 energy(sigma->0) = -59.11771585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.1605306E-03 (-0.9735508E-06)
number of electron 76.0000381 magnetization
augmentation part 11.1429798 magnetization
Broyden mixing:
rms(total) = 0.35699E-02 rms(broyden)= 0.35576E-02
rms(prec ) = 0.52410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
5.3101 2.7329 2.5952 1.8567 1.4903 1.1206 1.1206 1.0561 1.0561 0.8875
0.8875 0.3290 0.4663 0.4663 0.5751 0.5751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1881.54356816
-Hartree energ DENC = -7496.17763003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94553372
PAW double counting = 8771.22982324 -8783.25579551
entropy T*S EENTRO = 0.00490056
eigenvalues EBANDS = -1200.13920712
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.11630321 eV
energy without entropy = -59.12120377 energy(sigma->0) = -59.11793673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.7091398E-04 (-0.1184817E-05)
number of electron 76.0000380 magnetization
augmentation part 11.1425924 magnetization
Broyden mixing:
rms(total) = 0.15189E-02 rms(broyden)= 0.14896E-02
rms(prec ) = 0.21850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5204
6.3514 2.9222 2.5169 2.5169 1.5728 1.5728 1.0359 1.0359 1.0149 1.0149
0.9402 0.9402 0.3290 0.4663 0.4663 0.5751 0.5751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1881.54356816
-Hartree energ DENC = -7496.18091775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94551137
PAW double counting = 8771.25433773 -8783.27991789
entropy T*S EENTRO = 0.00516574
eigenvalues EBANDS = -1200.13662528
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.11637412 eV
energy without entropy = -59.12153986 energy(sigma->0) = -59.11809603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 575
total energy-change (2. order) :-0.4678295E-04 (-0.2699197E-05)
number of electron 76.0000380 magnetization
augmentation part 11.1419714 magnetization
Broyden mixing:
rms(total) = 0.22182E-02 rms(broyden)= 0.21694E-02
rms(prec ) = 0.31428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5516
6.8829 3.1706 2.4432 2.4432 1.7022 1.7022 1.0980 1.0980 0.3290 0.4663
0.4663 0.5751 0.5751 1.1639 0.9785 0.9785 0.9280 0.9280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1881.54356816
-Hartree energ DENC = -7496.18104455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94540001
PAW double counting = 8770.97105309 -8782.99622883
entropy T*S EENTRO = 0.00563073
eigenvalues EBANDS = -1200.13730330
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.11642090 eV
energy without entropy = -59.12205163 energy(sigma->0) = -59.11829781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9268570E-05 (-0.5450939E-06)
number of electron 76.0000380 magnetization
augmentation part 11.1419714 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1881.54356816
-Hartree energ DENC = -7496.18022539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94533054
PAW double counting = 8770.91349706 -8782.93871025
entropy T*S EENTRO = 0.00542909
eigenvalues EBANDS = -1200.13782317
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.11643017 eV
energy without entropy = -59.12185927 energy(sigma->0) = -59.11823987
--------------------------------------------------------------------------------------------------------
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)
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6 -86.1452 7 -85.1437 8 -85.5112 9 -87.2282 10 -85.6103
11 -87.1124 12 -85.8156
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
19.909 27.786 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
27.786 38.784 -0.000 -0.000 -0.000 -0.000 -0.001 -0.001
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total augmentation occupancy for first ion, spin component: 1
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0.210 -0.141 -0.175 -0.026 -2.159 0.080 0.011 0.772
------------------------ 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 1013.78069 2166.89029 -1299.13248 -342.18423 152.21388 -251.41861
Hartree 2682.17997 4032.55772 781.44390 -274.56082 140.84704 -224.00705
E(xc) -406.86016 -407.83530 -408.06035 -0.00460 0.04740 -0.25428
Local -4737.72291 -7322.79137 -588.04454 609.81770 -299.69534 486.59211
n-local -300.35177 -310.59000 -309.37977 -2.50783 -1.53805 4.50942
augment 143.42622 156.37932 152.34697 1.86224 1.46103 -3.04211
Kinetic 1574.48262 1652.63325 1638.71728 7.90732 6.65825 -12.47972
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9867057 -12.6774455 -12.0303488 0.3297774 -0.0057931 -0.1002319
in kB -17.6026508 -20.3115157 -19.2747520 0.5283619 -0.0092816 -0.1605893
external PRESSURE = -19.0629729 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
-----------------------------------------------------------------------------------------------
0.281E+02 -.521E+02 -.483E+01 -.283E+02 0.531E+02 0.502E+01 0.287E+00 -.997E+00 -.189E+00 -.233E-02 0.456E-02 0.198E-03
0.318E+02 0.353E+02 -.118E+02 -.370E+02 -.354E+02 0.151E+02 0.509E+01 0.204E+00 -.314E+01 0.198E-02 -.680E-02 -.266E-02
0.648E+02 -.320E+02 -.223E+02 -.800E+02 0.261E+02 0.266E+02 0.151E+02 0.584E+01 -.428E+01 0.736E-05 -.488E-02 -.226E-02
0.121E+02 -.233E+03 0.343E+03 -.724E+01 0.257E+03 -.387E+03 -.482E+01 -.243E+02 0.441E+02 -.656E-03 0.590E-02 -.362E-02
-.148E+03 -.240E+03 -.309E+03 0.174E+03 0.264E+03 0.346E+03 -.259E+02 -.245E+02 -.364E+02 0.842E-03 0.652E-02 0.297E-02
0.388E+03 -.126E+03 -.101E+03 -.437E+03 0.124E+03 0.114E+03 0.500E+02 0.205E+01 -.128E+02 -.518E-02 0.194E-02 0.702E-03
0.377E+03 0.406E+02 -.226E+03 -.416E+03 -.275E+02 0.248E+03 0.381E+02 -.132E+02 -.217E+02 -.541E-02 -.486E-02 0.602E-03
-.467E+02 0.286E+03 -.348E+03 0.646E+02 -.318E+03 0.381E+03 -.179E+02 0.323E+02 -.333E+02 0.507E-02 -.393E-02 -.433E-02
-.459E+03 -.164E+03 0.360E+02 0.507E+03 0.171E+03 -.423E+02 -.475E+02 -.650E+01 0.625E+01 0.151E-01 -.471E-02 -.451E-02
0.272E+03 0.194E+03 0.344E+03 -.292E+03 -.212E+03 -.383E+03 0.207E+02 0.175E+02 0.392E+02 0.479E-02 -.385E-02 -.170E-02
-.109E+03 0.101E+03 0.350E+03 0.111E+03 -.101E+03 -.371E+03 -.242E+01 0.940E-01 0.213E+02 0.164E-01 -.126E-01 0.488E-02
-.427E+03 0.196E+03 -.424E+02 0.441E+03 -.202E+03 0.490E+02 -.147E+02 0.587E+01 -.669E+01 -.918E-02 0.926E-03 -.659E-02
-----------------------------------------------------------------------------------------------
-.162E+02 0.570E+01 0.751E+01 0.568E-13 -.853E-13 -.142E-12 0.161E+02 -.567E+01 -.753E+01 0.214E-01 -.218E-01 -.163E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.01251 7.45062 5.39035 0.030831 -0.037153 0.005858
3.12486 4.13898 5.25860 -0.072919 0.143065 0.138988
3.75636 5.83772 5.24068 -0.102955 -0.119981 0.074869
3.17085 8.20427 4.00737 0.065861 -0.026086 0.049296
3.82050 8.20815 6.51863 -0.006777 0.025489 -0.046269
1.48386 7.38679 5.77414 0.115133 -0.083722 -0.045040
1.79707 4.67580 6.01465 -0.004570 -0.102934 -0.049460
3.71126 3.10316 6.31690 -0.058396 0.171031 -0.220270
5.12643 6.09563 5.05228 -0.075542 -0.031755 -0.033709
2.44434 3.54852 3.92760 0.049844 0.026389 0.151115
4.70836 3.79747 4.13101 0.159514 -0.026063 0.079229
6.08762 3.28039 4.84048 -0.100025 0.061721 -0.104607
-----------------------------------------------------------------------------------
total drift: 0.009471 0.009401 -0.028061
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.1164301733 eV
energy without entropy= -59.1218592655 energy(sigma->0) = -59.11823987
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.624 0.945 0.500 2.069
2 0.600 0.897 0.479 1.976
3 0.998 2.019 0.023 3.040
4 1.476 3.746 0.006 5.228
5 1.476 3.746 0.006 5.228
6 1.477 3.745 0.006 5.228
7 1.474 3.749 0.006 5.229
8 1.475 3.746 0.006 5.228
9 1.495 3.633 0.012 5.140
10 1.477 3.738 0.006 5.221
11 1.505 3.576 0.005 5.086
12 1.511 3.519 0.003 5.033
--------------------------------------------------
tot 15.59 37.06 1.06 53.71
total amount of memory used by VASP MPI-rank0 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. 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): 191.184
User time (sec): 190.149
System time (sec): 1.036
Elapsed time (sec): 191.354
Maximum memory used (kb): 915076.
Average memory used (kb): N/A
Minor page faults: 185667
Major page faults: 0
Voluntary context switches: 2617