./iterations/neb0_image07_iter91_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 04:08:43
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 0.310 0.763 0.537- 4 1.57 6 1.57 5 1.58 3 1.89
2 0.345 0.334 0.519- 8 1.59 10 1.59 7 1.64 12 1.65 11 2.09
3 0.425 0.612 0.541- 9 1.39 11 1.60 1 1.89
4 0.320 0.830 0.395- 1 1.57
5 0.371 0.854 0.650- 1 1.58
6 0.161 0.728 0.573- 1 1.57
7 0.241 0.447 0.575- 2 1.64
8 0.342 0.239 0.645- 2 1.59
9 0.542 0.673 0.497- 3 1.39
10 0.260 0.269 0.401- 2 1.59
11 0.400 0.511 0.420- 3 1.60 2 2.09
12 0.507 0.313 0.494- 2 1.65
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)
0.310228860 0.762526570 0.536721000
0.345121110 0.334385500 0.518712250
0.424887270 0.612334500 0.541107030
0.320073940 0.829598130 0.395456640
0.371149350 0.853890540 0.649899600
0.161300820 0.727824460 0.573410760
0.240579500 0.447037340 0.575250700
0.341989460 0.238680630 0.645475190
0.541634950 0.673160590 0.496717890
0.260014440 0.269255160 0.400748180
0.400450510 0.510717880 0.420266390
0.506973510 0.313340470 0.493505140
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)
0.31022886 0.76252657 0.53672100
0.34512111 0.33438550 0.51871225
0.42488727 0.61233450 0.54110703
0.32007394 0.82959813 0.39545664
0.37114935 0.85389054 0.64989960
0.16130082 0.72782446 0.57341076
0.24057950 0.44703734 0.57525070
0.34198946 0.23868063 0.64547519
0.54163495 0.67316059 0.49671789
0.26001444 0.26925516 0.40074818
0.40045051 0.51071788 0.42026639
0.50697351 0.31334047 0.49350514
position of ions in cartesian coordinates (Angst):
3.10228860 7.62526570 5.36721000
3.45121110 3.34385500 5.18712250
4.24887270 6.12334500 5.41107030
3.20073940 8.29598130 3.95456640
3.71149350 8.53890540 6.49899600
1.61300820 7.27824460 5.73410760
2.40579500 4.47037340 5.75250700
3.41989460 2.38680630 6.45475190
5.41634950 6.73160590 4.96717890
2.60014440 2.69255160 4.00748180
4.00450510 5.10717880 4.20266390
5.06973510 3.13340470 4.93505140
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2274
Maximum index for augmentation-charges 4068 (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) : 0.7909376E+03 (-0.2599724E+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 = 2006.42925200
-Hartree energ DENC = -7504.56856250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.61089678
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01899514
eigenvalues EBANDS = -459.36682768
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.93762241 eV
energy without entropy = 790.91862726 energy(sigma->0) = 790.93129069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6902416E+03 (-0.6733829E+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 = 2006.42925200
-Hartree energ DENC = -7504.56856250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.61089678
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00208049
eigenvalues EBANDS = -1149.59150269
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.69603275 eV
energy without entropy = 100.69395226 energy(sigma->0) = 100.69533925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1634319E+03 (-0.1629519E+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 = 2006.42925200
-Hartree energ DENC = -7504.56856250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.61089678
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01270387
eigenvalues EBANDS = -1313.03405874
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.73589993 eV
energy without entropy = -62.74860380 energy(sigma->0) = -62.74013455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4636545E+01 (-0.4613764E+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 = 2006.42925200
-Hartree energ DENC = -7504.56856250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.61089678
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159685
eigenvalues EBANDS = -1317.66949681
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.37244502 eV
energy without entropy = -67.38404187 energy(sigma->0) = -67.37631063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.5258202E-01 (-0.5249534E-01)
number of electron 76.0000332 magnetization
augmentation part 12.0577945 magnetization
Broyden mixing:
rms(total) = 0.19367E+01 rms(broyden)= 0.19327E+01
rms(prec ) = 0.22514E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.42925200
-Hartree energ DENC = -7504.56856250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.61089678
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -1317.72207847
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.42502704 eV
energy without entropy = -67.43662352 energy(sigma->0) = -67.42889253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.4988709E+01 (-0.1947985E+01)
number of electron 76.0000312 magnetization
augmentation part 11.2029797 magnetization
Broyden mixing:
rms(total) = 0.10497E+01 rms(broyden)= 0.10489E+01
rms(prec ) = 0.11091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2226
1.2226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.42925200
-Hartree energ DENC = -7602.27047697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19461536
PAW double counting = 6487.99891676 -6502.74709380
entropy T*S EENTRO = 0.01159662
eigenvalues EBANDS = -1218.78563149
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.43631774 eV
energy without entropy = -62.44791436 energy(sigma->0) = -62.44018328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1944730E+00 (-0.1336564E+00)
number of electron 76.0000315 magnetization
augmentation part 11.1840559 magnetization
Broyden mixing:
rms(total) = 0.40499E+00 rms(broyden)= 0.40493E+00
rms(prec ) = 0.44955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2938
1.0645 1.5232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.42925200
-Hartree energ DENC = -7611.33962041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92354606
PAW double counting = 7803.13832245 -7816.44919134
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1211.68825391
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.24184478 eV
energy without entropy = -62.25344136 energy(sigma->0) = -62.24571031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.4761766E-01 (-0.1300685E-01)
number of electron 76.0000313 magnetization
augmentation part 11.1812015 magnetization
Broyden mixing:
rms(total) = 0.15604E+00 rms(broyden)= 0.15600E+00
rms(prec ) = 0.18370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4487
2.2448 0.9713 1.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.42925200
-Hartree energ DENC = -7616.76748886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32943549
PAW double counting = 8474.07111532 -8486.61208093
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1207.38856049
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.19422711 eV
energy without entropy = -62.20582368 energy(sigma->0) = -62.19809264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1088324E-01 (-0.3363113E-02)
number of electron 76.0000314 magnetization
augmentation part 11.1813078 magnetization
Broyden mixing:
rms(total) = 0.36390E-01 rms(broyden)= 0.36351E-01
rms(prec ) = 0.60864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4171
2.3974 1.3064 0.8729 1.0916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.42925200
-Hartree energ DENC = -7620.49201128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61298791
PAW double counting = 8844.36145818 -8856.47548684
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1204.36364421
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.18334388 eV
energy without entropy = -62.19494045 energy(sigma->0) = -62.18720940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.3138740E-02 (-0.1087971E-02)
number of electron 76.0000314 magnetization
augmentation part 11.1763855 magnetization
Broyden mixing:
rms(total) = 0.22406E-01 rms(broyden)= 0.22392E-01
rms(prec ) = 0.40160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4143
2.4551 1.8033 0.9644 0.9644 0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.42925200
-Hartree energ DENC = -7621.97672413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70127794
PAW double counting = 8868.78169327 -8880.84742657
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1203.01237802
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.18020514 eV
energy without entropy = -62.19180172 energy(sigma->0) = -62.18407067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.3510825E-03 (-0.2523954E-03)
number of electron 76.0000314 magnetization
augmentation part 11.1775136 magnetization
Broyden mixing:
rms(total) = 0.92245E-02 rms(broyden)= 0.92088E-02
rms(prec ) = 0.24642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
2.5556 2.1242 0.9173 1.0927 1.0512 1.0512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.42925200
-Hartree energ DENC = -7622.30194743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70911095
PAW double counting = 8832.62372361 -8844.67728884
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.70680472
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.17985406 eV
energy without entropy = -62.19145064 energy(sigma->0) = -62.18371958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1516936E-02 (-0.1664676E-03)
number of electron 76.0000314 magnetization
augmentation part 11.1774127 magnetization
Broyden mixing:
rms(total) = 0.70053E-02 rms(broyden)= 0.70005E-02
rms(prec ) = 0.15751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4969
2.8561 2.3374 1.5049 0.9627 0.9627 0.9272 0.9272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.42925200
-Hartree energ DENC = -7622.50022589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.71282423
PAW double counting = 8811.43860744 -8823.49791383
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.50801533
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.18137099 eV
energy without entropy = -62.19296758 energy(sigma->0) = -62.18523652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) :-0.2370314E-02 (-0.9634246E-04)
number of electron 76.0000314 magnetization
augmentation part 11.1774385 magnetization
Broyden mixing:
rms(total) = 0.65935E-02 rms(broyden)= 0.65822E-02
rms(prec ) = 0.10313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6170
3.6745 2.4460 1.8763 1.0948 1.0948 0.9520 0.8989 0.8989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.42925200
-Hartree energ DENC = -7622.47504157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70544262
PAW double counting = 8807.07915989 -8819.14331349
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.52334114
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.18374131 eV
energy without entropy = -62.19533789 energy(sigma->0) = -62.18760684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) :-0.1891260E-02 (-0.5368489E-04)
number of electron 76.0000314 magnetization
augmentation part 11.1767750 magnetization
Broyden mixing:
rms(total) = 0.35165E-02 rms(broyden)= 0.35146E-02
rms(prec ) = 0.59956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5820
3.9693 2.4503 2.1271 1.0941 1.0941 0.9540 0.9282 0.9282 0.6928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.42925200
-Hartree energ DENC = -7622.47384915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70360779
PAW double counting = 8815.26200232 -8827.32849638
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.52224952
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.18563257 eV
energy without entropy = -62.19722916 energy(sigma->0) = -62.18949810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1160851E-02 (-0.1180591E-04)
number of electron 76.0000314 magnetization
augmentation part 11.1770412 magnetization
Broyden mixing:
rms(total) = 0.17222E-02 rms(broyden)= 0.17213E-02
rms(prec ) = 0.36240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6954
4.8530 2.5878 2.2705 1.2137 1.2137 1.0590 1.0590 0.9236 0.8868 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.42925200
-Hartree energ DENC = -7622.41025160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69906834
PAW double counting = 8823.86107880 -8835.92483083
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.58521050
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.18679342 eV
energy without entropy = -62.19839001 energy(sigma->0) = -62.19065895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.6917274E-03 (-0.4247395E-05)
number of electron 76.0000314 magnetization
augmentation part 11.1770995 magnetization
Broyden mixing:
rms(total) = 0.11957E-02 rms(broyden)= 0.11949E-02
rms(prec ) = 0.22987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8502
6.1085 2.9408 2.3271 2.1257 1.0819 1.0819 1.0028 1.0028 0.9260 0.8776
0.8776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.42925200
-Hartree energ DENC = -7622.39093775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69686538
PAW double counting = 8825.87386312 -8837.93793096
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.60269731
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.18748514 eV
energy without entropy = -62.19908174 energy(sigma->0) = -62.19135067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 739
total energy-change (2. order) :-0.5383016E-03 (-0.3801550E-05)
number of electron 76.0000314 magnetization
augmentation part 11.1772121 magnetization
Broyden mixing:
rms(total) = 0.80191E-03 rms(broyden)= 0.80171E-03
rms(prec ) = 0.11841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9134
6.8237 3.1460 2.4636 2.2342 1.3322 1.1606 1.1606 0.9101 0.9682 0.9682
0.8967 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.42925200
-Hartree energ DENC = -7622.37736965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69567902
PAW double counting = 8826.06817295 -8838.13220568
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.61565246
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.18802345 eV
energy without entropy = -62.19962004 energy(sigma->0) = -62.19188898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1866396E-03 (-0.1014443E-05)
number of electron 76.0000314 magnetization
augmentation part 11.1770821 magnetization
Broyden mixing:
rms(total) = 0.35830E-03 rms(broyden)= 0.35811E-03
rms(prec ) = 0.53720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9549
7.1917 3.6110 2.5785 2.0700 2.0700 1.1650 1.0617 1.0617 0.9164 0.9583
0.9583 0.8859 0.8859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.42925200
-Hartree energ DENC = -7622.38839187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69683172
PAW double counting = 8824.65326702 -8836.71829491
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.60497443
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.18821008 eV
energy without entropy = -62.19980668 energy(sigma->0) = -62.19207562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.5891685E-04 (-0.3363210E-06)
number of electron 76.0000314 magnetization
augmentation part 11.1771041 magnetization
Broyden mixing:
rms(total) = 0.16286E-03 rms(broyden)= 0.16280E-03
rms(prec ) = 0.25709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0406
7.8774 4.2290 2.6277 2.3761 2.0201 1.4118 1.1770 1.1139 1.1139 0.9101
0.9587 0.9587 0.8969 0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.42925200
-Hartree energ DENC = -7622.38142302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69661179
PAW double counting = 8824.14419024 -8836.20898736
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.61201303
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.18826900 eV
energy without entropy = -62.19986559 energy(sigma->0) = -62.19213453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.2872629E-04 (-0.1916031E-06)
number of electron 76.0000314 magnetization
augmentation part 11.1771380 magnetization
Broyden mixing:
rms(total) = 0.13527E-03 rms(broyden)= 0.13513E-03
rms(prec ) = 0.17908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0381
8.1265 4.4559 2.8598 2.4539 1.9943 1.7212 1.1332 1.1332 1.1086 1.0299
0.9004 0.8918 0.8918 0.9358 0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.42925200
-Hartree energ DENC = -7622.37706477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69638586
PAW double counting = 8823.89678468 -8835.96143304
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.61632284
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.18829773 eV
energy without entropy = -62.19989432 energy(sigma->0) = -62.19216326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.9756040E-05 (-0.4645382E-07)
number of electron 76.0000314 magnetization
augmentation part 11.1771380 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.42925200
-Hartree energ DENC = -7622.37814543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69650240
PAW double counting = 8823.93284101 -8835.99755138
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.61530646
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.18830748 eV
energy without entropy = -62.19990408 energy(sigma->0) = -62.19217301
--------------------------------------------------------------------------------------------------------
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 -96.6538 2 -95.5524 3 -77.7740 4 -86.5287 5 -86.5254
6 -86.4647 7 -84.9414 8 -84.5936 9 -87.6045 10 -85.1699
11 -86.9690 12 -84.6836
E-fermi : -7.2395 XC(G=0): -2.1528 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.6010 2.00000
2 -31.1753 2.00000
3 -30.5346 2.00000
4 -30.5209 2.00000
5 -30.4442 2.00000
6 -29.6516 2.00000
7 -28.9716 2.00000
8 -28.8266 2.00000
9 -28.3527 2.00000
10 -20.8463 2.00000
11 -15.0858 2.00000
12 -14.5344 2.00000
13 -13.8119 2.00000
14 -13.5972 2.00000
15 -12.9616 2.00000
16 -12.7356 2.00000
17 -12.6081 2.00000
18 -11.6999 2.00000
19 -11.6540 2.00000
20 -11.5078 2.00000
21 -11.4870 2.00000
22 -11.3512 2.00000
23 -11.3181 2.00000
24 -10.9769 2.00000
25 -10.8269 2.00000
26 -10.7491 2.00000
27 -10.5625 2.00000
28 -10.3339 2.00000
29 -10.2782 2.00000
30 -10.1003 2.00000
31 -9.8779 2.00000
32 -9.6208 2.00000
33 -9.5020 2.00000
34 -8.9987 2.00000
35 -8.8892 2.00000
36 -8.6794 2.00000
37 -8.1920 2.00000
38 -7.4059 1.99562
39 -4.4926 -0.00000
40 -1.7063 0.00000
41 -1.0822 0.00000
42 0.1014 0.00000
43 0.8467 0.00000
44 1.1577 0.00000
45 1.2922 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.6022 2.00000
2 -31.1768 2.00000
3 -30.5359 2.00000
4 -30.5223 2.00000
5 -30.4454 2.00000
6 -29.6529 2.00000
7 -28.9732 2.00000
8 -28.8278 2.00000
9 -28.3541 2.00000
10 -20.8467 2.00000
11 -15.0867 2.00000
12 -14.5353 2.00000
13 -13.8128 2.00000
14 -13.5981 2.00000
15 -12.9624 2.00000
16 -12.7366 2.00000
17 -12.6091 2.00000
18 -11.7007 2.00000
19 -11.6551 2.00000
20 -11.5089 2.00000
21 -11.4882 2.00000
22 -11.3524 2.00000
23 -11.3198 2.00000
24 -10.9782 2.00000
25 -10.8282 2.00000
26 -10.7506 2.00000
27 -10.5642 2.00000
28 -10.3352 2.00000
29 -10.2793 2.00000
30 -10.1016 2.00000
31 -9.8792 2.00000
32 -9.6224 2.00000
33 -9.5032 2.00000
34 -8.9999 2.00000
35 -8.8907 2.00000
36 -8.6808 2.00000
37 -8.1936 2.00000
38 -7.4080 2.00030
39 -4.4945 -0.00000
40 -1.7212 0.00000
41 -1.0457 0.00000
42 0.1160 0.00000
43 0.7859 0.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.956 27.853 -0.001 0.002 0.001 -0.002 0.003 0.002
27.853 38.878 -0.001 0.002 0.002 -0.002 0.004 0.003
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0.002 0.002 -0.001 4.396 0.000 -0.001 8.204 0.001
0.001 0.002 0.002 0.000 4.395 0.004 0.001 8.202
-0.002 -0.002 8.198 -0.001 0.004 15.309 -0.002 0.007
0.003 0.004 -0.001 8.204 0.001 -0.002 15.320 0.001
0.002 0.003 0.004 0.001 8.202 0.007 0.001 15.317
total augmentation occupancy for first ion, spin component: 1
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0.384 -0.238 -0.399 0.002 -2.021 0.164 -0.001 0.718
------------------------ 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 -106.32314 3313.61307 -1200.86543 135.37778 66.75505 -263.88075
Hartree 1757.38312 5026.28727 838.70283 54.82653 42.64740 -195.39915
E(xc) -408.08207 -408.17856 -408.56235 0.32018 -0.04302 -0.26403
Local -2729.97652 -9438.35453 -727.85911 -166.86122 -94.60315 451.22180
n-local -304.34702 -309.70476 -304.13225 1.56618 4.94175 -0.69830
augment 150.04051 152.66682 150.94004 -2.60596 -2.19734 0.96147
Kinetic 1608.21841 1631.80636 1621.87418 -20.22891 -20.60866 7.70746
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.0080689 -11.7856901 -9.8234465 2.3945687 -3.1079636 -0.3514949
in kB -20.8412331 -18.8827655 -15.7389034 3.8365237 -4.9795088 -0.5631572
external PRESSURE = -18.4876340 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
-----------------------------------------------------------------------------------------------
0.340E+02 -.303E+02 -.181E+02 -.351E+02 0.322E+02 0.175E+02 0.982E+00 -.235E+01 0.548E+00 0.852E-04 -.608E-04 -.261E-04
-.746E+01 0.506E+02 0.459E+01 0.410E+01 -.583E+02 -.128E+01 0.372E+01 0.726E+01 -.295E+01 -.407E-04 0.113E-03 0.620E-04
-.208E+02 -.485E+00 -.198E+03 0.127E+02 -.171E+02 0.230E+03 0.813E+01 0.172E+02 -.320E+02 -.177E-03 0.211E-04 0.103E-03
0.473E+02 -.204E+03 0.358E+03 -.441E+02 0.227E+03 -.405E+03 -.313E+01 -.226E+02 0.470E+02 0.137E-03 0.491E-04 0.233E-03
-.964E+02 -.216E+03 -.317E+03 0.116E+03 0.246E+03 0.354E+03 -.193E+02 -.310E+02 -.372E+02 -.127E-03 -.173E-03 -.254E-03
0.405E+03 -.401E+02 -.108E+03 -.455E+03 0.285E+02 0.121E+03 0.496E+02 0.115E+02 -.124E+02 0.655E-03 -.126E-03 -.180E-04
0.350E+03 -.303E+02 -.209E+03 -.380E+03 0.569E+02 0.225E+03 0.304E+02 -.269E+02 -.156E+02 0.115E-03 0.305E-03 -.613E-04
0.223E+02 0.231E+03 -.353E+03 -.227E+02 -.260E+03 0.392E+03 0.105E+00 0.283E+02 -.380E+02 -.352E-05 -.579E-04 0.182E-03
-.504E+03 -.168E+03 0.676E+02 0.549E+03 0.186E+03 -.822E+02 -.439E+02 -.178E+02 0.147E+02 -.115E-03 0.803E-04 0.149E-04
0.234E+03 0.204E+03 0.323E+03 -.260E+03 -.224E+03 -.358E+03 0.272E+02 0.202E+02 0.350E+02 0.115E-03 0.106E-03 -.872E-04
-.554E+02 0.339E+02 0.402E+03 0.573E+02 -.407E+02 -.429E+03 -.205E+01 0.832E+01 0.269E+02 -.165E-03 0.201E-03 0.197E-03
-.416E+03 0.170E+03 0.576E+02 0.459E+03 -.177E+03 -.633E+02 -.436E+02 0.751E+01 0.562E+01 -.158E-03 0.165E-03 -.357E-04
-----------------------------------------------------------------------------------------------
-.816E+01 0.424E+00 0.835E+01 -.568E-13 0.000E+00 0.171E-12 0.813E+01 -.435E+00 -.834E+01 0.321E-03 0.622E-03 0.308E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.10229 7.62527 5.36721 -0.102559 -0.435656 -0.055472
3.45121 3.34386 5.18712 0.364271 -0.394999 0.359641
4.24887 6.12335 5.41107 0.055670 -0.368847 -0.392088
3.20074 8.29598 3.95457 0.016677 0.159093 -0.331584
3.71149 8.53891 6.49900 0.144526 -0.171041 -0.027286
1.61301 7.27824 5.73411 0.066748 -0.173557 -0.052980
2.40580 4.47037 5.75251 0.407267 -0.283481 0.138779
3.41989 2.38681 6.45475 -0.326908 -0.490044 0.498064
5.41635 6.73161 4.96718 0.220333 0.061990 0.000067
2.60014 2.69255 4.00748 0.467493 0.096185 -0.220151
4.00451 5.10718 4.20266 -0.101964 1.565640 0.176169
5.06974 3.13340 4.93505 -1.211554 0.434717 -0.093159
-----------------------------------------------------------------------------------
total drift: -0.030000 -0.010134 0.005095
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -62.1883074841 eV
energy without entropy= -62.1999040756 energy(sigma->0) = -62.19217301
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.935 0.489 2.057
2 0.596 0.889 0.498 1.983
3 1.086 1.769 0.032 2.887
4 1.477 3.748 0.007 5.231
5 1.477 3.742 0.006 5.226
6 1.477 3.743 0.006 5.227
7 1.474 3.749 0.005 5.228
8 1.473 3.761 0.006 5.240
9 1.496 3.643 0.013 5.151
10 1.474 3.749 0.006 5.229
11 1.496 3.630 0.006 5.132
12 1.476 3.732 0.005 5.213
--------------------------------------------------
tot 15.63 37.09 1.08 53.80
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 182.129
User time (sec): 181.273
System time (sec): 0.856
Elapsed time (sec): 182.319
Maximum memory used (kb): 903708.
Average memory used (kb): N/A
Minor page faults: 167490
Major page faults: 0
Voluntary context switches: 3457