./iterations/neb0_image09_iter85_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 03:48:00
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 0.323 0.771 0.528- 5 1.58 4 1.58 6 1.58 3 1.82
2 0.330 0.302 0.545- 12 1.58 10 1.58 7 1.58 8 1.58
3 0.432 0.626 0.516- 9 1.43 11 1.45 1 1.82
4 0.323 0.852 0.393- 1 1.58
5 0.379 0.859 0.647- 1 1.58
6 0.179 0.716 0.563- 1 1.58
7 0.254 0.422 0.614- 2 1.58
8 0.301 0.172 0.631- 2 1.58
9 0.558 0.680 0.476- 3 1.43
10 0.276 0.283 0.398- 2 1.58
11 0.383 0.564 0.394- 3 1.45
12 0.486 0.326 0.541- 2 1.58
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)
0.323315660 0.770567650 0.528169830
0.330133670 0.301967110 0.545276070
0.432464010 0.625756950 0.515969120
0.322589380 0.851895510 0.392833040
0.378564440 0.858853560 0.646817990
0.179104230 0.716227770 0.563049430
0.254142400 0.422313410 0.614399600
0.300796190 0.171902340 0.630841370
0.558048520 0.680440390 0.476149160
0.276314040 0.282754110 0.398060180
0.382871800 0.563937100 0.394456860
0.486059360 0.326135850 0.541248080
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)
0.32331566 0.77056765 0.52816983
0.33013367 0.30196711 0.54527607
0.43246401 0.62575695 0.51596912
0.32258938 0.85189551 0.39283304
0.37856444 0.85885356 0.64681799
0.17910423 0.71622777 0.56304943
0.25414240 0.42231341 0.61439960
0.30079619 0.17190234 0.63084137
0.55804852 0.68044039 0.47614916
0.27631404 0.28275411 0.39806018
0.38287180 0.56393710 0.39445686
0.48605936 0.32613585 0.54124808
position of ions in cartesian coordinates (Angst):
3.23315660 7.70567650 5.28169830
3.30133670 3.01967110 5.45276070
4.32464010 6.25756950 5.15969120
3.22589380 8.51895510 3.92833040
3.78564440 8.58853560 6.46817990
1.79104230 7.16227770 5.63049430
2.54142400 4.22313410 6.14399600
3.00796190 1.71902340 6.30841370
5.58048520 6.80440390 4.76149160
2.76314040 2.82754110 3.98060180
3.82871800 5.63937100 3.94456860
4.86059360 3.26135850 5.41248080
--------------------------------------------------------------------------------------------------------
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 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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 2275
Maximum index for augmentation-charges 4057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7980479E+03 (-0.2597228E+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 = 1869.02771624
-Hartree energ DENC = -7361.45712080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60945276
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01486878
eigenvalues EBANDS = -457.93119105
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 798.04785702 eV
energy without entropy = 798.06272580 energy(sigma->0) = 798.05281328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6958866E+03 (-0.6789287E+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 = 1869.02771624
-Hartree energ DENC = -7361.45712080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60945276
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00180053
eigenvalues EBANDS = -1153.83447166
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.16124572 eV
energy without entropy = 102.15944519 energy(sigma->0) = 102.16064554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) :-0.1657195E+03 (-0.1653893E+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 = 1869.02771624
-Hartree energ DENC = -7361.45712080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60945276
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01311638
eigenvalues EBANDS = -1319.56531870
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.55828547 eV
energy without entropy = -63.57140185 energy(sigma->0) = -63.56265759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4581905E+01 (-0.4564831E+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 = 1869.02771624
-Hartree energ DENC = -7361.45712080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60945276
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159777
eigenvalues EBANDS = -1324.14570500
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.14019038 eV
energy without entropy = -68.15178815 energy(sigma->0) = -68.14405630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) :-0.5354096E-01 (-0.5341242E-01)
number of electron 75.9999931 magnetization
augmentation part 12.0589592 magnetization
Broyden mixing:
rms(total) = 0.19863E+01 rms(broyden)= 0.19818E+01
rms(prec ) = 0.22709E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.02771624
-Hartree energ DENC = -7361.45712080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60945276
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1324.19924457
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.19373134 eV
energy without entropy = -68.20532772 energy(sigma->0) = -68.19759680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) : 0.4568055E+01 (-0.1878940E+01)
number of electron 75.9999932 magnetization
augmentation part 11.2321339 magnetization
Broyden mixing:
rms(total) = 0.10971E+01 rms(broyden)= 0.10964E+01
rms(prec ) = 0.11470E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
1.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.02771624
-Hartree energ DENC = -7460.82919281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.20906419
PAW double counting = 6585.76908724 -6600.50382433
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1224.04262703
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.62567630 eV
energy without entropy = -63.63727271 energy(sigma->0) = -63.62954177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 955
total energy-change (2. order) : 0.1484918E+00 (-0.9032491E-01)
number of electron 75.9999932 magnetization
augmentation part 11.2020060 magnetization
Broyden mixing:
rms(total) = 0.39778E+00 rms(broyden)= 0.39775E+00
rms(prec ) = 0.43047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
1.0613 1.6197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.02771624
-Hartree energ DENC = -7472.98441982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08060734
PAW double counting = 8112.22932101 -8125.61230501
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1213.96220452
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47718452 eV
energy without entropy = -63.48878098 energy(sigma->0) = -63.48105001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1575530E-02 (-0.8897756E-02)
number of electron 75.9999932 magnetization
augmentation part 11.2047080 magnetization
Broyden mixing:
rms(total) = 0.13521E+00 rms(broyden)= 0.13520E+00
rms(prec ) = 0.15093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5169
2.3747 1.0880 1.0880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.02771624
-Hartree energ DENC = -7479.63446036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52770597
PAW double counting = 8918.36821444 -8930.96371958
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1208.54516592
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47560899 eV
energy without entropy = -63.48720543 energy(sigma->0) = -63.47947447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1052652E-01 (-0.1735980E-02)
number of electron 75.9999932 magnetization
augmentation part 11.1997526 magnetization
Broyden mixing:
rms(total) = 0.31765E-01 rms(broyden)= 0.31753E-01
rms(prec ) = 0.37863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5311
2.4387 1.6636 1.0109 1.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.02771624
-Hartree energ DENC = -7485.15807111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.87222903
PAW double counting = 9332.73943653 -9344.94996644
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1203.76157999
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48613551 eV
energy without entropy = -63.49773195 energy(sigma->0) = -63.49000099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.2121584E-02 (-0.4061745E-03)
number of electron 75.9999932 magnetization
augmentation part 11.1982507 magnetization
Broyden mixing:
rms(total) = 0.15101E-01 rms(broyden)= 0.15090E-01
rms(prec ) = 0.19243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
2.4827 1.8345 0.9706 0.9706 0.9543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.02771624
-Hartree energ DENC = -7486.59294246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92041049
PAW double counting = 9299.84179564 -9312.02598297
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1202.40335427
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48825709 eV
energy without entropy = -63.49985354 energy(sigma->0) = -63.49212257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.9752554E-03 (-0.4906491E-04)
number of electron 75.9999932 magnetization
augmentation part 11.1988797 magnetization
Broyden mixing:
rms(total) = 0.72164E-02 rms(broyden)= 0.72139E-02
rms(prec ) = 0.11123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.5529 2.1368 1.1649 1.1649 1.0175 0.8065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.02771624
-Hartree energ DENC = -7486.95328464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92453079
PAW double counting = 9282.41505973 -9294.59286585
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1202.05448884
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48923235 eV
energy without entropy = -63.50082879 energy(sigma->0) = -63.49309783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1442418E-02 (-0.3237684E-04)
number of electron 75.9999932 magnetization
augmentation part 11.1994260 magnetization
Broyden mixing:
rms(total) = 0.33988E-02 rms(broyden)= 0.33961E-02
rms(prec ) = 0.63901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5061
2.7576 2.4288 1.5073 0.9847 0.9847 0.9399 0.9399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.02771624
-Hartree energ DENC = -7487.50605029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93009335
PAW double counting = 9258.91076915 -9271.08928757
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1201.50801587
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49067477 eV
energy without entropy = -63.50227121 energy(sigma->0) = -63.49454025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) :-0.8808459E-03 (-0.1349475E-04)
number of electron 75.9999932 magnetization
augmentation part 11.1989867 magnetization
Broyden mixing:
rms(total) = 0.30789E-02 rms(broyden)= 0.30781E-02
rms(prec ) = 0.45315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
2.8656 2.4007 2.0062 1.1281 1.1281 1.0435 0.8963 0.8963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.02771624
-Hartree energ DENC = -7487.95930783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93776970
PAW double counting = 9253.56639487 -9265.74802594
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1201.06020288
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49155561 eV
energy without entropy = -63.50315206 energy(sigma->0) = -63.49542109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 794
total energy-change (2. order) :-0.6481212E-03 (-0.8052733E-05)
number of electron 75.9999932 magnetization
augmentation part 11.1983965 magnetization
Broyden mixing:
rms(total) = 0.12442E-02 rms(broyden)= 0.12436E-02
rms(prec ) = 0.23963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5885
3.2978 2.5303 2.2181 1.3804 1.0370 1.0370 0.8783 0.9590 0.9590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.02771624
-Hartree energ DENC = -7488.31030631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94303285
PAW double counting = 9260.83286966 -9273.01441928
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1200.71519712
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49220373 eV
energy without entropy = -63.50380018 energy(sigma->0) = -63.49606921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 686
total energy-change (2. order) :-0.2814255E-03 (-0.2390168E-05)
number of electron 75.9999932 magnetization
augmentation part 11.1986872 magnetization
Broyden mixing:
rms(total) = 0.56735E-03 rms(broyden)= 0.56661E-03
rms(prec ) = 0.13290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7110
4.3361 2.6863 2.2229 1.7661 1.0736 1.0736 1.1269 0.9471 0.9386 0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.02771624
-Hartree energ DENC = -7488.45088777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94118066
PAW double counting = 9262.03523379 -9274.21433082
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1200.57549749
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49248516 eV
energy without entropy = -63.50408160 energy(sigma->0) = -63.49635064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.2148708E-03 (-0.1666559E-05)
number of electron 75.9999932 magnetization
augmentation part 11.1987883 magnetization
Broyden mixing:
rms(total) = 0.41777E-03 rms(broyden)= 0.41734E-03
rms(prec ) = 0.78431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8003
5.1864 2.7514 2.4603 1.7824 1.3315 1.3315 1.0647 1.0647 0.9483 0.9483
0.9336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.02771624
-Hartree energ DENC = -7488.57950655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94124974
PAW double counting = 9262.53259907 -9274.71149870
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1200.44736007
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49270003 eV
energy without entropy = -63.50429647 energy(sigma->0) = -63.49656551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.1260117E-03 (-0.7206341E-06)
number of electron 75.9999932 magnetization
augmentation part 11.1986865 magnetization
Broyden mixing:
rms(total) = 0.27491E-03 rms(broyden)= 0.27480E-03
rms(prec ) = 0.44660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8755
6.0963 2.9330 2.5321 2.1098 1.6543 1.1012 1.1012 1.1863 0.9264 0.9264
1.0082 0.9314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.02771624
-Hartree energ DENC = -7488.64532338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94269635
PAW double counting = 9262.77361002 -9274.95310998
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1200.38251551
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49282604 eV
energy without entropy = -63.50442249 energy(sigma->0) = -63.49669152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.5251804E-04 (-0.2892394E-06)
number of electron 75.9999932 magnetization
augmentation part 11.1986966 magnetization
Broyden mixing:
rms(total) = 0.12478E-03 rms(broyden)= 0.12473E-03
rms(prec ) = 0.23189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9191
6.5516 3.1733 2.6146 2.3917 1.6407 1.2994 1.2994 0.9385 0.9385 1.0755
1.0755 0.9535 0.9960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.02771624
-Hartree energ DENC = -7488.66055271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94244604
PAW double counting = 9262.08040556 -9274.25987239
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1200.36712153
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49287856 eV
energy without entropy = -63.50447500 energy(sigma->0) = -63.49674404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.3082729E-04 (-0.1919434E-06)
number of electron 75.9999932 magnetization
augmentation part 11.1987424 magnetization
Broyden mixing:
rms(total) = 0.13024E-03 rms(broyden)= 0.13017E-03
rms(prec ) = 0.16684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9602
7.1175 3.8004 2.6941 2.3915 1.9274 1.4460 1.0999 1.0999 0.9300 0.9300
1.1211 0.9920 0.9920 0.9014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.02771624
-Hartree energ DENC = -7488.65954593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94198226
PAW double counting = 9261.74110547 -9273.92033091
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1200.36793675
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49290939 eV
energy without entropy = -63.50450583 energy(sigma->0) = -63.49677487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 566
total energy-change (2. order) :-0.8128625E-05 (-0.4893245E-07)
number of electron 75.9999932 magnetization
augmentation part 11.1987424 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1869.02771624
-Hartree energ DENC = -7488.66411697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94210373
PAW double counting = 9261.87000129 -9274.04924600
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1200.36347604
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49291752 eV
energy without entropy = -63.50451396 energy(sigma->0) = -63.49678300
--------------------------------------------------------------------------------------------------------
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 -96.0363 2 -95.7870 3 -76.7684 4 -86.0505 5 -86.0660
6 -86.0557 7 -85.7072 8 -85.6616 9 -86.3057 10 -85.6718
11 -86.2836 12 -85.6575
E-fermi : -6.2403 XC(G=0): -2.1674 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.6080 2.00000
2 -30.6846 2.00000
3 -30.5577 2.00000
4 -30.0444 2.00000
5 -30.0321 2.00000
6 -29.7756 2.00000
7 -29.6891 2.00000
8 -29.6537 2.00000
9 -29.6243 2.00000
10 -20.0095 2.00000
11 -14.5192 2.00000
12 -14.0144 2.00000
13 -13.8302 2.00000
14 -13.0279 2.00000
15 -12.4797 2.00000
16 -12.3183 2.00000
17 -12.1956 2.00000
18 -12.1519 2.00000
19 -12.1088 2.00000
20 -11.7647 2.00000
21 -10.9819 2.00000
22 -10.9371 2.00000
23 -10.9119 2.00000
24 -10.6996 2.00000
25 -10.6286 2.00000
26 -10.5111 2.00000
27 -10.5003 2.00000
28 -10.4426 2.00000
29 -10.4263 2.00000
30 -10.2908 2.00000
31 -9.9099 2.00000
32 -9.7757 2.00000
33 -9.6520 2.00000
34 -9.5608 2.00000
35 -9.5289 2.00000
36 -9.5095 2.00000
37 -9.3817 2.00000
38 -6.4071 1.99662
39 -1.7934 -0.00000
40 -1.4154 -0.00000
41 -0.7420 0.00000
42 0.3308 0.00000
43 1.1961 0.00000
44 1.3619 0.00000
45 1.4410 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.6089 2.00000
2 -30.6858 2.00000
3 -30.5589 2.00000
4 -30.0460 2.00000
5 -30.0335 2.00000
6 -29.7772 2.00000
7 -29.6905 2.00000
8 -29.6549 2.00000
9 -29.6257 2.00000
10 -20.0099 2.00000
11 -14.5200 2.00000
12 -14.0151 2.00000
13 -13.8312 2.00000
14 -13.0289 2.00000
15 -12.4808 2.00000
16 -12.3193 2.00000
17 -12.1966 2.00000
18 -12.1528 2.00000
19 -12.1100 2.00000
20 -11.7658 2.00000
21 -10.9830 2.00000
22 -10.9386 2.00000
23 -10.9128 2.00000
24 -10.7007 2.00000
25 -10.6297 2.00000
26 -10.5123 2.00000
27 -10.5018 2.00000
28 -10.4439 2.00000
29 -10.4276 2.00000
30 -10.2922 2.00000
31 -9.9115 2.00000
32 -9.7775 2.00000
33 -9.6534 2.00000
34 -9.5624 2.00000
35 -9.5305 2.00000
36 -9.5112 2.00000
37 -9.3833 2.00000
38 -6.4084 1.99950
39 -1.7964 -0.00000
40 -1.4308 -0.00000
41 -0.6818 0.00000
42 0.3585 0.00000
43 0.7482 0.00000
44 1.4742 0.00000
45 1.6008 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.6089 2.00000
2 -30.6859 2.00000
3 -30.5592 2.00000
4 -30.0454 2.00000
5 -30.0334 2.00000
6 -29.7778 2.00000
7 -29.6903 2.00000
8 -29.6551 2.00000
9 -29.6252 2.00000
10 -20.0099 2.00000
11 -14.5200 2.00000
12 -14.0147 2.00000
13 -13.8316 2.00000
14 -13.0290 2.00000
15 -12.4939 2.00000
16 -12.3199 2.00000
17 -12.1635 2.00000
18 -12.1534 2.00000
19 -12.1097 2.00000
20 -11.7875 2.00000
21 -10.9612 2.00000
22 -10.9487 2.00000
23 -10.9084 2.00000
24 -10.7005 2.00000
25 -10.6252 2.00000
26 -10.5198 2.00000
27 -10.5051 2.00000
28 -10.4881 2.00000
29 -10.4036 2.00000
30 -10.2891 2.00000
31 -9.9124 2.00000
32 -9.7734 2.00000
33 -9.6361 2.00000
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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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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
19.888 27.757 0.004 0.001 -0.004 0.008 0.002 -0.008
27.757 38.743 0.006 0.002 -0.006 0.011 0.003 -0.011
0.004 0.006 4.385 -0.000 0.002 8.183 -0.001 0.004
0.001 0.002 -0.000 4.387 0.001 -0.001 8.187 0.001
-0.004 -0.006 0.002 0.001 4.386 0.004 0.001 8.184
0.008 0.011 8.183 -0.001 0.004 15.279 -0.001 0.007
0.002 0.003 -0.001 8.187 0.001 -0.001 15.287 0.002
-0.008 -0.011 0.004 0.001 8.184 0.007 0.002 15.282
total augmentation occupancy for first ion, spin component: 1
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1.155 -0.805 5.389 -0.220 0.837 -1.753 0.095 -0.377
0.280 -0.192 -0.220 6.470 0.146 0.096 -2.234 -0.066
-0.898 0.633 0.837 0.146 5.773 -0.378 -0.066 -1.924
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0.360 -0.233 -0.377 -0.066 -1.924 0.159 0.027 0.676
------------------------ 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 -463.33417 3368.27195 -1035.91482 211.51583 21.58574 -168.03541
Hartree 1451.41890 5085.05499 952.19769 101.24058 -18.53713 -148.99600
E(xc) -408.66646 -408.94597 -408.80711 0.36338 0.14339 0.01280
Local -2065.53751 -9562.20035 -999.25483 -286.93647 11.30166 317.17671
n-local -303.29300 -308.84519 -304.32542 2.69483 3.14652 -0.75064
augment 149.83952 153.85391 150.08257 -3.27855 -1.62623 0.02989
Kinetic 1608.94024 1642.72531 1615.23994 -25.10224 -16.01748 0.75625
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5538325 -10.0067165 -10.7033438 0.4973518 -0.0035371 0.1935997
in kB -16.9091111 -16.0325343 -17.1486548 0.7968458 -0.0056671 0.3101811
external PRESSURE = -16.6967667 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
-----------------------------------------------------------------------------------------------
0.258E+02 -.381E+02 -.225E+02 -.248E+02 0.374E+02 0.222E+02 -.981E+00 0.769E+00 0.261E+00 0.181E-03 -.143E-03 0.264E-04
0.144E+02 0.552E+02 -.225E+02 -.144E+02 -.556E+02 0.225E+02 -.162E-01 0.347E+00 0.400E-01 -.204E-03 0.833E-04 -.263E-03
-.623E+02 0.347E+02 -.190E+03 0.588E+02 -.534E+02 0.224E+03 0.357E+01 0.187E+02 -.331E+02 -.143E-03 0.142E-03 0.201E-03
0.588E+02 -.218E+03 0.342E+03 -.590E+02 0.244E+03 -.386E+03 0.736E-01 -.259E+02 0.437E+02 0.782E-04 -.872E-05 0.416E-03
-.106E+03 -.174E+03 -.328E+03 0.124E+03 0.203E+03 0.366E+03 -.176E+02 -.288E+02 -.383E+02 -.608E-04 -.409E-03 -.470E-03
0.408E+03 -.112E+01 -.109E+03 -.455E+03 -.166E+02 0.121E+03 0.465E+02 0.177E+02 -.114E+02 0.591E-03 0.148E-03 -.140E-03
0.254E+03 -.701E+02 -.264E+03 -.278E+03 0.108E+03 0.286E+03 0.243E+02 -.376E+02 -.220E+02 0.129E-03 -.419E-04 -.349E-03
0.941E+02 0.207E+03 -.241E+03 -.103E+03 -.248E+03 0.268E+03 0.912E+01 0.406E+02 -.274E+02 0.165E-03 0.201E-03 -.350E-03
-.510E+03 -.121E+03 0.734E+02 0.551E+03 0.134E+03 -.849E+02 -.409E+02 -.132E+02 0.115E+02 0.405E-03 0.136E-03 0.621E-04
0.172E+03 0.122E+03 0.363E+03 -.189E+03 -.128E+03 -.411E+03 0.170E+02 0.579E+01 0.473E+02 0.133E-03 -.737E-04 -.124E-04
0.505E+02 0.126E+03 0.430E+03 -.619E+02 -.145E+03 -.465E+03 0.115E+02 0.197E+02 0.347E+02 -.141E-03 -.700E-04 0.582E-04
-.402E+03 0.871E+02 -.393E+02 0.452E+03 -.791E+02 0.379E+02 -.501E+02 -.802E+01 0.147E+01 -.431E-03 -.614E-04 -.169E-03
-----------------------------------------------------------------------------------------------
-.244E+01 0.988E+01 -.685E+01 -.114E-12 -.426E-13 -.213E-13 0.245E+01 -.988E+01 0.685E+01 0.702E-03 -.977E-04 -.990E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.23316 7.70568 5.28170 -0.013022 0.017977 -0.012381
3.30134 3.01967 5.45276 -0.036925 -0.054401 0.072299
4.32464 6.25757 5.15969 0.055159 -0.014107 -0.047143
3.22589 8.51896 3.92833 -0.067938 0.089472 -0.024743
3.78564 8.58854 6.46818 0.044665 -0.001430 0.026337
1.79104 7.16228 5.63049 0.056300 0.031006 -0.058295
2.54142 4.22313 6.14400 -0.013898 0.004967 0.044953
3.00796 1.71902 6.30841 -0.010126 -0.094161 -0.063115
5.58049 6.80440 4.76149 -0.035563 0.048977 0.018347
2.76314 2.82754 3.98060 -0.064479 -0.076430 -0.056810
3.82872 5.63937 3.94457 0.019203 0.051718 0.049442
4.86059 3.26136 5.41248 0.066625 -0.003588 0.051109
-----------------------------------------------------------------------------------
total drift: 0.008909 0.003696 -0.003116
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.4929175152 eV
energy without entropy= -63.5045139594 energy(sigma->0) = -63.49678300
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.638 0.946 0.492 2.076
2 0.614 0.961 0.562 2.136
3 1.063 1.835 0.038 2.936
4 1.476 3.747 0.006 5.229
5 1.476 3.747 0.006 5.229
6 1.476 3.746 0.006 5.228
7 1.474 3.753 0.006 5.233
8 1.474 3.752 0.006 5.232
9 1.494 3.642 0.011 5.147
10 1.475 3.752 0.006 5.232
11 1.494 3.642 0.010 5.146
12 1.475 3.752 0.006 5.232
--------------------------------------------------
tot 15.63 37.27 1.16 54.06
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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): 173.949
User time (sec): 173.002
System time (sec): 0.948
Elapsed time (sec): 174.108
Maximum memory used (kb): 905800.
Average memory used (kb): N/A
Minor page faults: 171490
Major page faults: 0
Voluntary context switches: 2467