./iterations/neb0_image07_iter62_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 02:27:57
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 0.308 0.762 0.533- 6 1.57 5 1.58 4 1.58 3 1.90
2 0.347 0.337 0.522- 8 1.60 10 1.60 7 1.63 12 1.67 11 2.03
3 0.421 0.610 0.535- 9 1.38 11 1.62 1 1.90
4 0.315 0.840 0.396- 1 1.58
5 0.377 0.844 0.649- 1 1.58
6 0.158 0.736 0.572- 1 1.57
7 0.246 0.448 0.585- 2 1.63
8 0.339 0.233 0.642- 2 1.60
9 0.540 0.667 0.492- 3 1.38
10 0.261 0.280 0.400- 2 1.60
11 0.401 0.502 0.416- 3 1.62 2 2.03
12 0.512 0.316 0.505- 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)
0.307637220 0.761714360 0.533299070
0.347056980 0.336907870 0.521744000
0.421231880 0.609570000 0.535356150
0.314974650 0.839970960 0.395712800
0.377253350 0.844295030 0.648965960
0.157666180 0.735812570 0.571838360
0.246120700 0.448205280 0.585429660
0.338767130 0.232516590 0.642067490
0.539653720 0.666653850 0.492366680
0.261011750 0.279753380 0.399923980
0.400728080 0.501634000 0.415702230
0.512302120 0.315717890 0.504864390
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)
0.30763722 0.76171436 0.53329907
0.34705698 0.33690787 0.52174400
0.42123188 0.60957000 0.53535615
0.31497465 0.83997096 0.39571280
0.37725335 0.84429503 0.64896596
0.15766618 0.73581257 0.57183836
0.24612070 0.44820528 0.58542966
0.33876713 0.23251659 0.64206749
0.53965372 0.66665385 0.49236668
0.26101175 0.27975338 0.39992398
0.40072808 0.50163400 0.41570223
0.51230212 0.31571789 0.50486439
position of ions in cartesian coordinates (Angst):
3.07637220 7.61714360 5.33299070
3.47056980 3.36907870 5.21744000
4.21231880 6.09570000 5.35356150
3.14974650 8.39970960 3.95712800
3.77253350 8.44295030 6.48965960
1.57666180 7.35812570 5.71838360
2.46120700 4.48205280 5.85429660
3.38767130 2.32516590 6.42067490
5.39653720 6.66653850 4.92366680
2.61011750 2.79753380 3.99923980
4.00728080 5.01634000 4.15702230
5.12302120 3.15717890 5.04864390
--------------------------------------------------------------------------------------------------------
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 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. 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 2270
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.7901728E+03 (-0.2598093E+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 = 1991.29600817
-Hartree energ DENC = -7491.47261567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54336264
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02438671
eigenvalues EBANDS = -458.03217266
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.17283786 eV
energy without entropy = 790.14845115 energy(sigma->0) = 790.16470896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6893497E+03 (-0.6723164E+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 = 1991.29600817
-Hartree energ DENC = -7491.47261567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54336264
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00190588
eigenvalues EBANDS = -1147.35935982
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.82316986 eV
energy without entropy = 100.82126398 energy(sigma->0) = 100.82253457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 819
total energy-change (2. order) :-0.1633704E+03 (-0.1629262E+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 = 1991.29600817
-Hartree energ DENC = -7491.47261567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54336264
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01087808
eigenvalues EBANDS = -1310.73872214
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.54722025 eV
energy without entropy = -62.55809833 energy(sigma->0) = -62.55084628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4759626E+01 (-0.4735286E+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 = 1991.29600817
-Hartree energ DENC = -7491.47261567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54336264
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159838
eigenvalues EBANDS = -1315.49906815
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.30684597 eV
energy without entropy = -67.31844434 energy(sigma->0) = -67.31071209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5470056E-01 (-0.5459567E-01)
number of electron 76.0000018 magnetization
augmentation part 12.0526916 magnetization
Broyden mixing:
rms(total) = 0.19171E+01 rms(broyden)= 0.19131E+01
rms(prec ) = 0.22385E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1991.29600817
-Hartree energ DENC = -7491.47261567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.54336264
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1315.55376675
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.36154652 eV
energy without entropy = -67.37314295 energy(sigma->0) = -67.36541200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.5039174E+01 (-0.1959839E+01)
number of electron 76.0000018 magnetization
augmentation part 11.1912959 magnetization
Broyden mixing:
rms(total) = 0.10350E+01 rms(broyden)= 0.10342E+01
rms(prec ) = 0.10967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
1.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1991.29600817
-Hartree energ DENC = -7588.68511994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10846902
PAW double counting = 6459.64246681 -6474.37366870
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1217.05462824
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.32237251 eV
energy without entropy = -62.33396909 energy(sigma->0) = -62.32623804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2018519E+00 (-0.1441182E+00)
number of electron 76.0000018 magnetization
augmentation part 11.1771732 magnetization
Broyden mixing:
rms(total) = 0.40658E+00 rms(broyden)= 0.40651E+00
rms(prec ) = 0.45371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
1.0596 1.5124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1991.29600817
-Hartree energ DENC = -7596.78732230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78174720
PAW double counting = 7711.67447921 -7724.94644778
entropy T*S EENTRO = 0.01159653
eigenvalues EBANDS = -1210.88308547
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12052064 eV
energy without entropy = -62.13211718 energy(sigma->0) = -62.12438615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.5502417E-01 (-0.1431590E-01)
number of electron 76.0000018 magnetization
augmentation part 11.1720389 magnetization
Broyden mixing:
rms(total) = 0.15959E+00 rms(broyden)= 0.15954E+00
rms(prec ) = 0.18924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4281
2.2052 0.9449 1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1991.29600817
-Hartree energ DENC = -7602.00768970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18191323
PAW double counting = 8361.57353611 -8374.07568692
entropy T*S EENTRO = 0.01159651
eigenvalues EBANDS = -1206.77767766
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.06549648 eV
energy without entropy = -62.07709299 energy(sigma->0) = -62.06936198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1399872E-01 (-0.3869426E-02)
number of electron 76.0000018 magnetization
augmentation part 11.1730150 magnetization
Broyden mixing:
rms(total) = 0.38558E-01 rms(broyden)= 0.38507E-01
rms(prec ) = 0.65631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3966
2.3805 1.2550 1.1051 0.8457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1991.29600817
-Hartree energ DENC = -7605.35907247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.44919337
PAW double counting = 8713.60507920 -8725.67486246
entropy T*S EENTRO = 0.01159652
eigenvalues EBANDS = -1204.11194387
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05149775 eV
energy without entropy = -62.06309428 energy(sigma->0) = -62.05536326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.4040610E-02 (-0.1285530E-02)
number of electron 76.0000018 magnetization
augmentation part 11.1675196 magnetization
Broyden mixing:
rms(total) = 0.23653E-01 rms(broyden)= 0.23637E-01
rms(prec ) = 0.43151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4057
2.4486 1.7978 0.9597 0.9597 0.8628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1991.29600817
-Hartree energ DENC = -7606.87521692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.54574601
PAW double counting = 8748.19339898 -8760.20325052
entropy T*S EENTRO = 0.01159653
eigenvalues EBANDS = -1202.74824318
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.04745714 eV
energy without entropy = -62.05905367 energy(sigma->0) = -62.05132265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.7680464E-03 (-0.3103833E-03)
number of electron 76.0000018 magnetization
augmentation part 11.1686252 magnetization
Broyden mixing:
rms(total) = 0.99524E-02 rms(broyden)= 0.99325E-02
rms(prec ) = 0.26415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4566
2.5536 2.1312 0.8937 1.0849 1.0380 1.0380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1991.29600817
-Hartree energ DENC = -7607.18021373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55572406
PAW double counting = 8712.27910297 -8724.27275124
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1202.46865969
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.04668910 eV
energy without entropy = -62.05828566 energy(sigma->0) = -62.05055462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 974
total energy-change (2. order) :-0.1536750E-02 (-0.1962769E-03)
number of electron 76.0000018 magnetization
augmentation part 11.1686148 magnetization
Broyden mixing:
rms(total) = 0.75597E-02 rms(broyden)= 0.75541E-02
rms(prec ) = 0.16963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
2.8602 2.3151 1.4779 0.9556 0.9556 0.9084 0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1991.29600817
-Hartree energ DENC = -7607.28733730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55759574
PAW double counting = 8690.77944762 -8702.77888146
entropy T*S EENTRO = 0.01159678
eigenvalues EBANDS = -1202.35915919
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.04822585 eV
energy without entropy = -62.05982263 energy(sigma->0) = -62.05209144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) :-0.2562876E-02 (-0.1096036E-03)
number of electron 76.0000018 magnetization
augmentation part 11.1685822 magnetization
Broyden mixing:
rms(total) = 0.70767E-02 rms(broyden)= 0.70627E-02
rms(prec ) = 0.11100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6110
3.7075 2.4479 1.9022 1.0593 1.0593 0.9383 0.8868 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1991.29600817
-Hartree energ DENC = -7607.20119526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.54902882
PAW double counting = 8686.46920400 -8698.47439228
entropy T*S EENTRO = 0.01159745
eigenvalues EBANDS = -1202.43354340
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05078872 eV
energy without entropy = -62.06238617 energy(sigma->0) = -62.05465454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2090674E-02 (-0.5612458E-04)
number of electron 76.0000018 magnetization
augmentation part 11.1679232 magnetization
Broyden mixing:
rms(total) = 0.36763E-02 rms(broyden)= 0.36743E-02
rms(prec ) = 0.63488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6062
4.0426 2.4329 2.1865 1.0735 1.0735 0.9833 0.8699 0.8966 0.8966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1991.29600817
-Hartree energ DENC = -7607.16064666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.54593571
PAW double counting = 8694.55885574 -8706.56733200
entropy T*S EENTRO = 0.01159815
eigenvalues EBANDS = -1202.46980231
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05287940 eV
energy without entropy = -62.06447755 energy(sigma->0) = -62.05674545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1459494E-02 (-0.1648523E-04)
number of electron 76.0000018 magnetization
augmentation part 11.1682955 magnetization
Broyden mixing:
rms(total) = 0.17696E-02 rms(broyden)= 0.17685E-02
rms(prec ) = 0.36106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7104
4.9154 2.6138 2.2773 1.2480 1.2480 1.0664 1.0664 0.9063 0.8813 0.8813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1991.29600817
-Hartree energ DENC = -7607.06722297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53982380
PAW double counting = 8704.68810995 -8716.69302217
entropy T*S EENTRO = 0.01159815
eigenvalues EBANDS = -1202.56213763
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05433889 eV
energy without entropy = -62.06593705 energy(sigma->0) = -62.05820494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.6270529E-03 (-0.3311485E-05)
number of electron 76.0000018 magnetization
augmentation part 11.1682581 magnetization
Broyden mixing:
rms(total) = 0.12636E-02 rms(broyden)= 0.12632E-02
rms(prec ) = 0.23708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8715
6.2795 3.0139 2.4017 2.0364 0.9322 1.0455 1.0455 1.0123 1.0123 0.9034
0.9034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1991.29600817
-Hartree energ DENC = -7607.06058358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53867569
PAW double counting = 8705.73210020 -8717.73813747
entropy T*S EENTRO = 0.01159821
eigenvalues EBANDS = -1202.56713095
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05496595 eV
energy without entropy = -62.06656415 energy(sigma->0) = -62.05883201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5545200E-03 (-0.4360759E-05)
number of electron 76.0000018 magnetization
augmentation part 11.1683378 magnetization
Broyden mixing:
rms(total) = 0.85994E-03 rms(broyden)= 0.85969E-03
rms(prec ) = 0.12234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9164
6.8578 3.2130 2.4354 2.2163 1.1958 1.1900 1.1900 0.9133 0.9633 0.9633
0.9290 0.9290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1991.29600817
-Hartree energ DENC = -7607.05022240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53784353
PAW double counting = 8706.01766873 -8718.02374037
entropy T*S EENTRO = 0.01159814
eigenvalues EBANDS = -1202.57718005
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05552047 eV
energy without entropy = -62.06711861 energy(sigma->0) = -62.05938651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1877266E-03 (-0.9344473E-06)
number of electron 76.0000018 magnetization
augmentation part 11.1682644 magnetization
Broyden mixing:
rms(total) = 0.30641E-03 rms(broyden)= 0.30619E-03
rms(prec ) = 0.49134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9717
7.2972 3.6967 2.6255 2.3035 1.8982 1.1116 1.0470 1.0470 0.9186 0.9186
0.9074 0.9303 0.9303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1991.29600817
-Hartree energ DENC = -7607.05536692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53856254
PAW double counting = 8704.11625032 -8716.12331262
entropy T*S EENTRO = 0.01159812
eigenvalues EBANDS = -1202.57195158
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05570819 eV
energy without entropy = -62.06730631 energy(sigma->0) = -62.05957423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.5718660E-04 (-0.3297936E-06)
number of electron 76.0000018 magnetization
augmentation part 11.1682706 magnetization
Broyden mixing:
rms(total) = 0.17347E-03 rms(broyden)= 0.17341E-03
rms(prec ) = 0.25935E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0472
7.9187 4.2186 2.6692 2.4224 2.0013 1.3062 1.3062 1.0792 1.0792 0.9116
0.9451 0.9451 0.9291 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1991.29600817
-Hartree energ DENC = -7607.05259606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53856906
PAW double counting = 8703.59526759 -8715.60226043
entropy T*S EENTRO = 0.01159809
eigenvalues EBANDS = -1202.57485559
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05576538 eV
energy without entropy = -62.06736347 energy(sigma->0) = -62.05963141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) :-0.2659764E-04 (-0.1456435E-06)
number of electron 76.0000018 magnetization
augmentation part 11.1682864 magnetization
Broyden mixing:
rms(total) = 0.11565E-03 rms(broyden)= 0.11553E-03
rms(prec ) = 0.15692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0249
8.0477 4.4404 2.8823 2.4335 2.1465 1.6338 1.0637 1.0637 0.9370 0.9370
1.1063 0.9077 0.9077 0.9705 0.8959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1991.29600817
-Hartree energ DENC = -7607.04982195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53845192
PAW double counting = 8703.57416205 -8715.58098314
entropy T*S EENTRO = 0.01159809
eigenvalues EBANDS = -1202.57771091
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05579198 eV
energy without entropy = -62.06739007 energy(sigma->0) = -62.05965801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.8745832E-05 (-0.3803195E-07)
number of electron 76.0000018 magnetization
augmentation part 11.1682864 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1991.29600817
-Hartree energ DENC = -7607.04936437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53846170
PAW double counting = 8703.63437484 -8715.64115478
entropy T*S EENTRO = 0.01159810
eigenvalues EBANDS = -1202.57822818
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05580072 eV
energy without entropy = -62.06739882 energy(sigma->0) = -62.05966675
--------------------------------------------------------------------------------------------------------
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 -96.7670 2 -95.5306 3 -77.9371 4 -86.4627 5 -86.5024
6 -86.5779 7 -85.0246 8 -84.4627 9 -87.7682 10 -85.1178
11 -87.0685 12 -84.5032
E-fermi : -7.3319 XC(G=0): -2.1554 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.7584 2.00000
2 -31.1675 2.00000
3 -30.6043 2.00000
4 -30.4965 2.00000
5 -30.4367 2.00000
6 -29.5845 2.00000
7 -28.9712 2.00000
8 -28.7247 2.00000
9 -28.1682 2.00000
10 -20.9588 2.00000
11 -15.1753 2.00000
12 -14.5986 2.00000
13 -13.9081 2.00000
14 -13.6634 2.00000
15 -12.9678 2.00000
16 -12.7440 2.00000
17 -12.6155 2.00000
18 -11.7596 2.00000
19 -11.6945 2.00000
20 -11.4855 2.00000
21 -11.4617 2.00000
22 -11.3797 2.00000
23 -11.3165 2.00000
24 -11.0001 2.00000
25 -10.8795 2.00000
26 -10.7080 2.00000
27 -10.6168 2.00000
28 -10.3073 2.00000
29 -10.2217 2.00000
30 -10.0600 2.00000
31 -9.8015 2.00000
32 -9.5932 2.00000
33 -9.4312 2.00000
34 -8.9872 2.00000
35 -8.8509 2.00000
36 -8.5906 2.00000
37 -8.0656 2.00000
38 -7.4984 1.99584
39 -4.8568 -0.00000
40 -1.8139 0.00000
41 -1.2453 0.00000
42 0.1031 0.00000
43 0.7122 0.00000
44 1.1122 0.00000
45 1.3162 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.7595 2.00000
2 -31.1691 2.00000
3 -30.6056 2.00000
4 -30.4976 2.00000
5 -30.4380 2.00000
6 -29.5856 2.00000
7 -28.9728 2.00000
8 -28.7257 2.00000
9 -28.1700 2.00000
10 -20.9592 2.00000
11 -15.1761 2.00000
12 -14.5995 2.00000
13 -13.9091 2.00000
14 -13.6642 2.00000
15 -12.9689 2.00000
16 -12.7449 2.00000
17 -12.6166 2.00000
18 -11.7606 2.00000
19 -11.6954 2.00000
20 -11.4866 2.00000
21 -11.4630 2.00000
22 -11.3811 2.00000
23 -11.3181 2.00000
24 -11.0016 2.00000
25 -10.8810 2.00000
26 -10.7094 2.00000
27 -10.6181 2.00000
28 -10.3088 2.00000
29 -10.2228 2.00000
30 -10.0613 2.00000
31 -9.8024 2.00000
32 -9.5950 2.00000
33 -9.4322 2.00000
34 -8.9883 2.00000
35 -8.8524 2.00000
36 -8.5923 2.00000
37 -8.0671 2.00000
38 -7.5003 2.00002
39 -4.8586 -0.00000
40 -1.8300 0.00000
41 -1.2157 0.00000
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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
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27.865 38.896 -0.007 0.002 0.001 -0.013 0.003 0.002
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0.002 0.002 0.003 0.001 8.203 0.006 0.001 15.319
total augmentation occupancy for first ion, spin component: 1
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0.397 -0.246 -0.333 -0.046 -2.078 0.137 0.018 0.741
------------------------ 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 -99.39783 3287.41573 -1196.72672 129.78216 6.50685 -250.21344
Hartree 1755.67446 4999.49527 851.87474 55.81951 6.69591 -186.03546
E(xc) -407.86011 -407.96797 -408.37156 0.31800 -0.09828 -0.27192
Local -2733.16829 -9384.86455 -747.67178 -164.34156 0.49727 428.13243
n-local -304.22991 -309.50600 -304.95415 1.11994 4.80471 -0.40414
augment 149.78342 152.59870 151.20709 -2.31571 -2.04449 0.94167
Kinetic 1605.26128 1630.84806 1623.43832 -17.64328 -18.92655 7.42382
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.8583457 -11.9021161 -11.1254246 2.7390695 -2.5645724 -0.4270579
in kB -22.2035274 -19.0693007 -17.8249031 4.3884750 -4.1088998 -0.6842225
external PRESSURE = -19.6992437 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
-----------------------------------------------------------------------------------------------
0.348E+02 -.210E+02 -.268E+01 -.359E+02 0.240E+02 0.277E+01 0.127E+01 -.279E+01 -.503E+00 0.608E-04 -.102E-03 -.157E-03
-.120E+02 0.576E+02 -.966E+00 0.815E+01 -.649E+02 0.426E+01 0.472E+01 0.660E+01 -.293E+01 0.338E-04 0.395E-04 -.288E-04
-.392E+01 -.135E+02 -.172E+03 -.540E+01 -.384E+01 0.203E+03 0.957E+01 0.170E+02 -.315E+02 -.120E-03 -.980E-04 0.978E-04
0.465E+02 -.203E+03 0.344E+03 -.444E+02 0.228E+03 -.388E+03 -.198E+01 -.260E+02 0.441E+02 0.162E-03 0.108E-03 0.110E-03
-.113E+03 -.208E+03 -.322E+03 0.135E+03 0.236E+03 0.359E+03 -.220E+02 -.279E+02 -.375E+02 -.163E-03 -.167E-03 -.275E-03
0.403E+03 -.423E+02 -.105E+03 -.453E+03 0.340E+02 0.118E+03 0.503E+02 0.800E+01 -.131E+02 0.616E-03 -.110E-03 -.771E-05
0.338E+03 -.379E+02 -.239E+03 -.367E+03 0.641E+02 0.258E+03 0.297E+02 -.263E+02 -.181E+02 0.145E-03 0.275E-03 -.572E-04
0.362E+02 0.247E+03 -.336E+03 -.380E+02 -.278E+03 0.372E+03 0.145E+01 0.303E+02 -.356E+02 0.565E-04 -.102E-03 0.249E-03
-.501E+03 -.168E+03 0.784E+02 0.547E+03 0.185E+03 -.927E+02 -.452E+02 -.169E+02 0.143E+02 -.192E-04 0.102E-03 -.219E-04
0.239E+03 0.201E+03 0.330E+03 -.266E+03 -.218E+03 -.366E+03 0.274E+02 0.175E+02 0.359E+02 -.155E-04 0.582E-04 -.197E-03
-.555E+02 0.244E+02 0.412E+03 0.590E+02 -.293E+02 -.438E+03 -.388E+01 0.662E+01 0.269E+02 -.690E-04 0.239E-03 0.879E-04
-.420E+03 0.170E+03 0.276E+02 0.461E+03 -.177E+03 -.308E+02 -.425E+02 0.738E+01 0.317E+01 0.376E-04 0.128E-03 -.260E-04
-----------------------------------------------------------------------------------------------
-.895E+01 0.651E+01 0.150E+02 0.284E-12 -.568E-13 -.853E-13 0.897E+01 -.652E+01 -.150E+02 0.725E-03 0.370E-03 -.225E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.07637 7.61714 5.33299 0.139678 0.211406 -0.417160
3.47057 3.36908 5.21744 0.860318 -0.700000 0.359583
4.21232 6.09570 5.35356 0.242835 -0.344834 -0.439419
3.14975 8.39971 3.95713 0.082272 -0.288311 0.167000
3.77253 8.44295 6.48966 0.038652 -0.243898 -0.109507
1.57666 7.35813 5.71838 0.010302 -0.361766 -0.029508
2.46121 4.48205 5.85430 0.329423 -0.093716 0.110439
3.38767 2.32517 6.42067 -0.365996 -0.464577 0.304747
5.39654 6.66654 4.92367 0.143111 0.158895 -0.039979
2.61012 2.79753 3.99924 0.540299 -0.001362 -0.130393
4.00728 5.01634 4.15702 -0.394086 1.668621 0.303428
5.12302 3.15718 5.04864 -1.626808 0.459541 -0.079231
-----------------------------------------------------------------------------------
total drift: 0.016996 -0.005938 -0.005056
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -62.0558007217 eV
energy without entropy= -62.0673988190 energy(sigma->0) = -62.05966675
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.921 0.475 2.027
2 0.593 0.881 0.491 1.965
3 1.090 1.760 0.032 2.882
4 1.477 3.739 0.006 5.223
5 1.477 3.740 0.006 5.223
6 1.478 3.743 0.007 5.227
7 1.474 3.751 0.005 5.230
8 1.473 3.760 0.006 5.238
9 1.496 3.642 0.013 5.151
10 1.474 3.749 0.006 5.228
11 1.496 3.629 0.005 5.131
12 1.476 3.725 0.005 5.206
--------------------------------------------------
tot 15.63 37.04 1.06 53.73
total amount of memory used by VASP MPI-rank0 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. 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): 180.603
User time (sec): 179.819
System time (sec): 0.784
Elapsed time (sec): 180.768
Maximum memory used (kb): 909036.
Average memory used (kb): N/A
Minor page faults: 94233
Major page faults: 0
Voluntary context switches: 2651