./iterations/neb0_image07_iter34_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 00:48:31
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 0.307 0.761 0.528- 6 1.56 4 1.58 5 1.58 3 1.86
2 0.348 0.339 0.523- 8 1.60 10 1.62 7 1.65 12 1.67 11 1.97
3 0.413 0.608 0.529- 9 1.38 11 1.62 1 1.86
4 0.316 0.847 0.396- 1 1.58
5 0.386 0.835 0.644- 1 1.58
6 0.160 0.733 0.573- 1 1.56
7 0.246 0.452 0.588- 2 1.65
8 0.335 0.230 0.640- 2 1.60
9 0.535 0.658 0.489- 3 1.38
10 0.260 0.294 0.395- 2 1.62
11 0.405 0.494 0.415- 3 1.62 2 1.97
12 0.514 0.322 0.525- 2 1.67
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)
0.307280890 0.761475220 0.528451690
0.347905490 0.339109750 0.523324630
0.412519570 0.607970010 0.529176050
0.315610990 0.846765980 0.396181300
0.385768360 0.835189470 0.643951430
0.160201530 0.732916130 0.573312680
0.246186340 0.452310390 0.588332060
0.335449430 0.229920180 0.639792520
0.535069090 0.657717660 0.489287660
0.259691650 0.293952760 0.395206440
0.404570660 0.493852440 0.415133720
0.514149750 0.321571800 0.525120560
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)
0.30728089 0.76147522 0.52845169
0.34790549 0.33910975 0.52332463
0.41251957 0.60797001 0.52917605
0.31561099 0.84676598 0.39618130
0.38576836 0.83518947 0.64395143
0.16020153 0.73291613 0.57331268
0.24618634 0.45231039 0.58833206
0.33544943 0.22992018 0.63979252
0.53506909 0.65771766 0.48928766
0.25969165 0.29395276 0.39520644
0.40457066 0.49385244 0.41513372
0.51414975 0.32157180 0.52512056
position of ions in cartesian coordinates (Angst):
3.07280890 7.61475220 5.28451690
3.47905490 3.39109750 5.23324630
4.12519570 6.07970010 5.29176050
3.15610990 8.46765980 3.96181300
3.85768360 8.35189470 6.43951430
1.60201530 7.32916130 5.73312680
2.46186340 4.52310390 5.88332060
3.35449430 2.29920180 6.39792520
5.35069090 6.57717660 4.89287660
2.59691650 2.93952760 3.95206440
4.04570660 4.93852440 4.15133720
5.14149750 3.21571800 5.25120560
--------------------------------------------------------------------------------------------------------
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 241670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1622. 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 2291
Maximum index for augmentation-charges 4058 (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) : 0.7964952E+03 (-0.2593278E+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 = 2059.98932703
-Hartree energ DENC = -7559.17363057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.70740137
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02089478
eigenvalues EBANDS = -452.86264498
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 796.49521629 eV
energy without entropy = 796.47432152 energy(sigma->0) = 796.48825137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6926117E+03 (-0.6746310E+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 = 2059.98932703
-Hartree energ DENC = -7559.17363057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.70740137
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00167938
eigenvalues EBANDS = -1145.45516607
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.88347980 eV
energy without entropy = 103.88180042 energy(sigma->0) = 103.88292001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 814
total energy-change (2. order) :-0.1659668E+03 (-0.1655220E+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 = 2059.98932703
-Hartree energ DENC = -7559.17363057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.70740137
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01222205
eigenvalues EBANDS = -1311.43250002
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.08331148 eV
energy without entropy = -62.09553353 energy(sigma->0) = -62.08738549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.4944139E+01 (-0.4914753E+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 = 2059.98932703
-Hartree energ DENC = -7559.17363057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.70740137
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159840
eigenvalues EBANDS = -1316.37601569
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.02745080 eV
energy without entropy = -67.03904920 energy(sigma->0) = -67.03131693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5938827E-01 (-0.5919699E-01)
number of electron 75.9999630 magnetization
augmentation part 12.0586528 magnetization
Broyden mixing:
rms(total) = 0.19170E+01 rms(broyden)= 0.19129E+01
rms(prec ) = 0.22382E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2059.98932703
-Hartree energ DENC = -7559.17363057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.70740137
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159627
eigenvalues EBANDS = -1316.43540182
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.08683907 eV
energy without entropy = -67.09843533 energy(sigma->0) = -67.09070449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.5057018E+01 (-0.1947551E+01)
number of electron 75.9999657 magnetization
augmentation part 11.1977070 magnetization
Broyden mixing:
rms(total) = 0.10238E+01 rms(broyden)= 0.10229E+01
rms(prec ) = 0.10854E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2125
1.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2059.98932703
-Hartree energ DENC = -7656.30466867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26463700
PAW double counting = 6459.87144965 -6474.59935267
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1217.99531329
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02982073 eV
energy without entropy = -62.04141717 energy(sigma->0) = -62.03368621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1943832E+00 (-0.1450214E+00)
number of electron 75.9999654 magnetization
augmentation part 11.1814089 magnetization
Broyden mixing:
rms(total) = 0.40519E+00 rms(broyden)= 0.40513E+00
rms(prec ) = 0.45179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
1.0813 1.4966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2059.98932703
-Hartree energ DENC = -7664.90167163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95561562
PAW double counting = 7706.67025829 -7719.94073980
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1211.35232719
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.83543749 eV
energy without entropy = -61.84703388 energy(sigma->0) = -61.83930295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.5350164E-01 (-0.1495402E-01)
number of electron 75.9999654 magnetization
augmentation part 11.1806933 magnetization
Broyden mixing:
rms(total) = 0.15844E+00 rms(broyden)= 0.15840E+00
rms(prec ) = 0.18804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4253
2.2296 0.9607 1.0855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2059.98932703
-Hartree energ DENC = -7670.00241068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33877584
PAW double counting = 8339.20059144 -8351.70058452
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1207.35173512
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.78193585 eV
energy without entropy = -61.79353223 energy(sigma->0) = -61.78580131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1348478E-01 (-0.3767159E-02)
number of electron 75.9999654 magnetization
augmentation part 11.1790202 magnetization
Broyden mixing:
rms(total) = 0.35935E-01 rms(broyden)= 0.35888E-01
rms(prec ) = 0.63499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4015
2.3737 1.2460 0.8828 1.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2059.98932703
-Hartree energ DENC = -7673.78574471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62731864
PAW double counting = 8715.40212036 -8727.47708023
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1204.26849233
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.76845107 eV
energy without entropy = -61.78004745 energy(sigma->0) = -61.77231653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.3593843E-02 (-0.1373436E-02)
number of electron 75.9999654 magnetization
augmentation part 11.1733964 magnetization
Broyden mixing:
rms(total) = 0.23058E-01 rms(broyden)= 0.23040E-01
rms(prec ) = 0.42831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4055
2.4400 1.7997 0.9594 0.9594 0.8691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2059.98932703
-Hartree energ DENC = -7675.25966673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71522029
PAW double counting = 8745.28369055 -8757.30672378
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1202.93080476
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.76485723 eV
energy without entropy = -61.77645362 energy(sigma->0) = -61.76872269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.6027047E-03 (-0.2981688E-03)
number of electron 75.9999654 magnetization
augmentation part 11.1753265 magnetization
Broyden mixing:
rms(total) = 0.99064E-02 rms(broyden)= 0.98904E-02
rms(prec ) = 0.26691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4533
2.5617 2.1214 1.0892 0.9089 1.0194 1.0194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2059.98932703
-Hartree energ DENC = -7675.55531135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.72054153
PAW double counting = 8714.85993568 -8726.86315925
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1202.65968835
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.76425452 eV
energy without entropy = -61.77585091 energy(sigma->0) = -61.76811999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) :-0.1515977E-02 (-0.1868556E-03)
number of electron 75.9999654 magnetization
augmentation part 11.1750467 magnetization
Broyden mixing:
rms(total) = 0.69162E-02 rms(broyden)= 0.69109E-02
rms(prec ) = 0.17015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4837
2.8467 2.3238 1.4470 0.9471 0.9471 0.9372 0.9372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2059.98932703
-Hartree energ DENC = -7675.80122829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.72686821
PAW double counting = 8695.94192970 -8707.95195038
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1202.41481696
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.76577050 eV
energy without entropy = -61.77736690 energy(sigma->0) = -61.76963597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.2758522E-02 (-0.1157250E-03)
number of electron 75.9999654 magnetization
augmentation part 11.1749977 magnetization
Broyden mixing:
rms(total) = 0.67112E-02 rms(broyden)= 0.66984E-02
rms(prec ) = 0.10979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6047
3.6265 2.4536 1.8514 1.0708 1.0708 0.9581 0.9034 0.9034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2059.98932703
-Hartree energ DENC = -7675.77530508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71866443
PAW double counting = 8689.40470321 -8701.42159342
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1202.42842543
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.76852902 eV
energy without entropy = -61.78012546 energy(sigma->0) = -61.77239450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2202867E-02 (-0.6168179E-04)
number of electron 75.9999654 magnetization
augmentation part 11.1744212 magnetization
Broyden mixing:
rms(total) = 0.37260E-02 rms(broyden)= 0.37235E-02
rms(prec ) = 0.63495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5846
4.1219 2.4476 2.0349 1.0842 1.0842 0.9595 0.9217 0.9217 0.6859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2059.98932703
-Hartree energ DENC = -7675.74634590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71480125
PAW double counting = 8696.13538163 -8708.15471589
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -1202.45328028
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.77073189 eV
energy without entropy = -61.78232838 energy(sigma->0) = -61.77459739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1181738E-02 (-0.1109338E-04)
number of electron 75.9999654 magnetization
augmentation part 11.1747007 magnetization
Broyden mixing:
rms(total) = 0.20410E-02 rms(broyden)= 0.20403E-02
rms(prec ) = 0.40928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6963
4.8921 2.5492 2.2039 1.2595 1.2595 1.0410 1.0410 0.9232 0.8967 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2059.98932703
-Hartree energ DENC = -7675.68956222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71065449
PAW double counting = 8703.13308078 -8715.15010702
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -1202.50940697
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.77191363 eV
energy without entropy = -61.78351012 energy(sigma->0) = -61.77577913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.9142893E-03 (-0.6001769E-05)
number of electron 75.9999654 magnetization
augmentation part 11.1747174 magnetization
Broyden mixing:
rms(total) = 0.11014E-02 rms(broyden)= 0.11001E-02
rms(prec ) = 0.23545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8422
6.0977 2.8557 2.3182 2.1688 1.0416 1.0416 1.0602 1.0602 0.9016 0.8593
0.8593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2059.98932703
-Hartree energ DENC = -7675.66683164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70828554
PAW double counting = 8706.46325562 -8718.48117549
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -1202.52978925
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.77282792 eV
energy without entropy = -61.78442441 energy(sigma->0) = -61.77669341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.6003907E-03 (-0.4149149E-05)
number of electron 75.9999654 magnetization
augmentation part 11.1748273 magnetization
Broyden mixing:
rms(total) = 0.84066E-03 rms(broyden)= 0.84042E-03
rms(prec ) = 0.12331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8979
6.7593 3.1915 2.4250 2.1909 1.1939 1.1939 1.0406 1.0406 1.0876 0.8895
0.8809 0.8809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2059.98932703
-Hartree energ DENC = -7675.64778463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70683981
PAW double counting = 8707.75801916 -8719.77576949
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -1202.54816047
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.77342831 eV
energy without entropy = -61.78502480 energy(sigma->0) = -61.77729380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1782646E-03 (-0.8965945E-06)
number of electron 75.9999654 magnetization
augmentation part 11.1747627 magnetization
Broyden mixing:
rms(total) = 0.48459E-03 rms(broyden)= 0.48444E-03
rms(prec ) = 0.67628E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9741
7.3015 3.6018 2.5546 2.1054 2.1054 1.0760 1.0760 1.1889 0.9960 0.9960
0.9063 0.8777 0.8777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2059.98932703
-Hartree energ DENC = -7675.65001560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70727700
PAW double counting = 8706.60050944 -8718.61868093
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -1202.54612379
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.77360657 eV
energy without entropy = -61.78520306 energy(sigma->0) = -61.77747207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.7895322E-04 (-0.4356180E-06)
number of electron 75.9999654 magnetization
augmentation part 11.1747694 magnetization
Broyden mixing:
rms(total) = 0.14282E-03 rms(broyden)= 0.14270E-03
rms(prec ) = 0.23720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0213
7.8529 4.1121 2.6006 2.3244 2.1076 1.2715 1.2715 1.0676 1.0676 0.8983
0.9782 0.9782 0.8836 0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2059.98932703
-Hartree energ DENC = -7675.64825735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70741859
PAW double counting = 8705.82765566 -8717.84567441
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -1202.54825533
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.77368553 eV
energy without entropy = -61.78528201 energy(sigma->0) = -61.77755102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2291672E-04 (-0.1376505E-06)
number of electron 75.9999654 magnetization
augmentation part 11.1747613 magnetization
Broyden mixing:
rms(total) = 0.99157E-04 rms(broyden)= 0.99086E-04
rms(prec ) = 0.14627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0532
8.0531 4.5289 2.9417 2.4601 1.8371 1.7819 1.1724 1.1724 1.1193 1.1193
0.8939 0.9800 0.9800 0.8792 0.8792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2059.98932703
-Hartree energ DENC = -7675.64949852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70752330
PAW double counting = 8705.54669442 -8717.56482994
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -1202.54702500
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.77370844 eV
energy without entropy = -61.78530493 energy(sigma->0) = -61.77757394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 535
total energy-change (2. order) :-0.1329569E-04 (-0.5947046E-07)
number of electron 75.9999654 magnetization
augmentation part 11.1747613 magnetization
Broyden mixing:
rms(total) = 0.49303E-04 rms(broyden)= 0.49266E-04
rms(prec ) = 0.68999E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0549
8.2225 4.7715 3.0471 2.5004 2.1545 1.9346 1.1160 1.1160 0.8806 0.8806
1.1205 1.1205 1.1087 0.8999 1.0024 1.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2059.98932703
-Hartree energ DENC = -7675.64764677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70745191
PAW double counting = 8705.50086689 -8717.51894272
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -1202.54887835
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.77372174 eV
energy without entropy = -61.78531822 energy(sigma->0) = -61.77758723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 524
total energy-change (2. order) :-0.5431519E-05 (-0.2347193E-07)
number of electron 75.9999654 magnetization
augmentation part 11.1747613 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2059.98932703
-Hartree energ DENC = -7675.64656483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70742900
PAW double counting = 8705.60356804 -8717.62161637
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -1202.54997032
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.77372717 eV
energy without entropy = -61.78532365 energy(sigma->0) = -61.77759266
--------------------------------------------------------------------------------------------------------
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 -96.7485 2 -95.5856 3 -77.8610 4 -86.5869 5 -86.4943
6 -86.6468 7 -84.8383 8 -84.4405 9 -87.6392 10 -85.0513
11 -87.2380 12 -84.5101
E-fermi : -7.1701 XC(G=0): -2.1516 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.7571 2.00000
2 -31.2485 2.00000
3 -30.7465 2.00000
4 -30.6127 2.00000
5 -30.4899 2.00000
6 -29.4276 2.00000
7 -28.8383 2.00000
8 -28.6756 2.00000
9 -28.1230 2.00000
10 -21.0016 2.00000
11 -15.3236 2.00000
12 -14.6131 2.00000
13 -14.0107 2.00000
14 -13.7287 2.00000
15 -12.9894 2.00000
16 -12.7799 2.00000
17 -12.6421 2.00000
18 -11.7813 2.00000
19 -11.7122 2.00000
20 -11.4707 2.00000
21 -11.4302 2.00000
22 -11.4280 2.00000
23 -11.3664 2.00000
24 -11.0521 2.00000
25 -10.9311 2.00000
26 -10.7681 2.00000
27 -10.6045 2.00000
28 -10.3614 2.00000
29 -10.1402 2.00000
30 -9.9438 2.00000
31 -9.6897 2.00000
32 -9.5374 2.00000
33 -9.3533 2.00000
34 -8.9673 2.00000
35 -8.8275 2.00000
36 -8.5459 2.00000
37 -7.9831 2.00000
38 -7.3370 1.99671
39 -4.8930 -0.00000
40 -1.6786 0.00000
41 -1.1841 0.00000
42 0.1270 0.00000
43 0.7145 0.00000
44 1.1441 0.00000
45 1.3526 0.00000
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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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -59.37650 3320.27080 -1200.90987 139.06256 -51.28280 -218.15081
Hartree 1788.00892 5022.96940 864.66411 65.28944 -22.53301 -163.65196
E(xc) -407.96371 -408.07115 -408.53624 0.31332 -0.09630 -0.26859
Local -2802.89035 -9440.45001 -759.35133 -186.39435 86.01580 373.69573
n-local -304.21062 -309.39192 -306.30801 0.87160 3.97706 -0.21135
augment 149.50197 152.65048 151.56707 -1.86578 -1.76816 0.93400
Kinetic 1603.81887 1631.41946 1627.20790 -13.54976 -16.82135 6.59905
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.0327805 -10.5243172 -11.5877377 3.7270290 -2.5087660 -1.0539152
in kB -20.8808254 -16.8618225 -18.5656106 5.9713614 -4.0194881 -1.6885590
external PRESSURE = -18.7694195 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
-----------------------------------------------------------------------------------------------
0.458E+02 -.328E+02 0.121E+02 -.462E+02 0.351E+02 -.114E+02 0.565E+00 -.219E+01 -.848E+00 0.689E-04 0.102E-03 0.980E-04
-.501E+01 0.773E+02 0.567E+00 0.155E+01 -.832E+02 0.338E+01 0.360E+01 0.563E+01 -.330E+01 0.482E-04 0.181E-04 0.542E-04
0.196E+02 -.318E+02 -.145E+03 -.304E+02 0.166E+02 0.177E+03 0.118E+02 0.145E+02 -.316E+02 -.169E-03 -.197E-04 -.464E-04
0.465E+02 -.213E+03 0.338E+03 -.436E+02 0.241E+03 -.381E+03 -.288E+01 -.288E+02 0.430E+02 0.738E-04 -.112E-03 0.127E-03
-.131E+03 -.215E+03 -.326E+03 0.156E+03 0.240E+03 0.363E+03 -.253E+02 -.249E+02 -.377E+02 -.949E-05 0.647E-04 0.884E-04
0.405E+03 -.524E+02 -.111E+03 -.455E+03 0.425E+02 0.127E+03 0.499E+02 0.966E+01 -.159E+02 0.361E-03 -.232E-04 -.604E-04
0.339E+03 -.274E+02 -.250E+03 -.367E+03 0.525E+02 0.268E+03 0.286E+02 -.257E+02 -.178E+02 0.969E-04 0.143E-03 -.147E-04
0.569E+02 0.263E+03 -.319E+03 -.594E+02 -.294E+03 0.353E+03 0.180E+01 0.309E+02 -.346E+02 0.603E-04 -.519E-04 0.147E-03
-.513E+03 -.168E+03 0.832E+02 0.560E+03 0.182E+03 -.963E+02 -.466E+02 -.139E+02 0.132E+02 -.449E-03 -.268E-04 0.695E-04
0.242E+03 0.202E+03 0.338E+03 -.268E+03 -.214E+03 -.374E+03 0.275E+02 0.122E+02 0.363E+02 0.597E-04 0.119E-03 0.157E-04
-.780E+02 0.359E+02 0.423E+03 0.841E+02 -.406E+02 -.451E+03 -.706E+01 0.637E+01 0.275E+02 -.431E-04 0.300E-03 0.169E-03
-.427E+03 0.172E+03 -.205E+02 0.468E+03 -.178E+03 0.224E+02 -.427E+02 0.642E+01 -.241E+01 -.659E-04 0.900E-04 0.460E-04
-----------------------------------------------------------------------------------------------
0.778E+00 0.980E+01 0.240E+02 0.000E+00 -.284E-13 0.639E-13 -.781E+00 -.981E+01 -.240E+02 0.320E-04 0.603E-03 0.694E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.07281 7.61475 5.28452 0.210207 0.110853 -0.223767
3.47905 3.39110 5.23325 0.139296 -0.251021 0.641903
4.12520 6.07970 5.29176 1.055191 -0.648403 -0.411206
3.15611 8.46766 3.96181 -0.068355 -0.174576 -0.104374
3.85768 8.35189 6.43951 -0.022013 -0.078159 0.046505
1.60202 7.32916 5.73313 -0.211399 -0.205119 -0.105639
2.46186 4.52310 5.88332 0.575899 -0.634112 -0.009056
3.35449 2.29920 6.39793 -0.725545 -0.458664 0.029908
5.35069 6.57718 4.89288 0.370266 0.503355 0.068108
2.59692 2.93953 3.95206 0.985732 -0.286732 0.437268
4.04571 4.93852 4.15134 -0.885067 1.716162 0.115639
5.14150 3.21572 5.25121 -1.424210 0.406417 -0.485289
-----------------------------------------------------------------------------------
total drift: -0.003595 -0.013475 0.003880
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -61.7737271690 eV
energy without entropy= -61.7853236549 energy(sigma->0) = -61.77759266
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.938 0.492 2.061
2 0.588 0.864 0.473 1.925
3 1.084 1.781 0.032 2.898
4 1.477 3.742 0.006 5.226
5 1.477 3.742 0.006 5.226
6 1.478 3.745 0.007 5.229
7 1.474 3.744 0.005 5.223
8 1.473 3.756 0.006 5.235
9 1.496 3.645 0.014 5.155
10 1.475 3.740 0.005 5.220
11 1.497 3.635 0.006 5.138
12 1.476 3.727 0.005 5.208
--------------------------------------------------
tot 15.63 37.06 1.06 53.74
total amount of memory used by VASP MPI-rank0 241670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1622. 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): 186.070
User time (sec): 185.090
System time (sec): 0.980
Elapsed time (sec): 186.811
Maximum memory used (kb): 908104.
Average memory used (kb): N/A
Minor page faults: 185020
Major page faults: 0
Voluntary context switches: 4960