./iterations/neb0_image01_iter66_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 02:41:48
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 0.300 0.749 0.545- 5 1.58 6 1.58 4 1.58 3 1.72
2 0.286 0.428 0.540- 8 1.59 7 1.59 10 1.59 3 1.72
3 0.353 0.586 0.530- 9 1.44 1 1.72 2 1.72
4 0.316 0.825 0.407- 1 1.58
5 0.384 0.827 0.654- 1 1.58
6 0.147 0.745 0.588- 1 1.58
7 0.145 0.451 0.609- 2 1.59
8 0.376 0.331 0.627- 2 1.59
9 0.491 0.592 0.486- 3 1.44
10 0.261 0.360 0.399- 2 1.59
11 0.530 0.344 0.384- 12 1.42
12 0.635 0.333 0.479- 11 1.42
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)
0.299638980 0.749393520 0.544952820
0.285845500 0.428175400 0.539850740
0.353394980 0.586420450 0.530356250
0.315601340 0.825196790 0.406962140
0.384411100 0.827111600 0.653554690
0.147478100 0.744772170 0.587938520
0.144795980 0.451329550 0.609095360
0.375901340 0.331315000 0.627343190
0.490579580 0.592062000 0.485682130
0.260850430 0.359662550 0.398547730
0.530485060 0.344179130 0.383752840
0.635421330 0.333133630 0.479234320
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)
0.29963898 0.74939352 0.54495282
0.28584550 0.42817540 0.53985074
0.35339498 0.58642045 0.53035625
0.31560134 0.82519679 0.40696214
0.38441110 0.82711160 0.65355469
0.14747810 0.74477217 0.58793852
0.14479598 0.45132955 0.60909536
0.37590134 0.33131500 0.62734319
0.49057958 0.59206200 0.48568213
0.26085043 0.35966255 0.39854773
0.53048506 0.34417913 0.38375284
0.63542133 0.33313363 0.47923432
position of ions in cartesian coordinates (Angst):
2.99638980 7.49393520 5.44952820
2.85845500 4.28175400 5.39850740
3.53394980 5.86420450 5.30356250
3.15601340 8.25196790 4.06962140
3.84411100 8.27111600 6.53554690
1.47478100 7.44772170 5.87938520
1.44795980 4.51329550 6.09095360
3.75901340 3.31315000 6.27343190
4.90579580 5.92062000 4.85682130
2.60850430 3.59662550 3.98547730
5.30485060 3.44179130 3.83752840
6.35421330 3.33133630 4.79234320
--------------------------------------------------------------------------------------------------------
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 241672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1624. 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 2285
Maximum index for augmentation-charges 4067 (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 : 896
total energy-change (2. order) : 0.8041143E+03 (-0.2578313E+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 = 1625.21791121
-Hartree energ DENC = -7127.10922729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.42847924
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00174547
eigenvalues EBANDS = -442.23496063
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 804.11432572 eV
energy without entropy = 804.11607119 energy(sigma->0) = 804.11490754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.6963830E+03 (-0.6800623E+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 = 1625.21791121
-Hartree energ DENC = -7127.10922729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.42847924
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00167654
eigenvalues EBANDS = -1138.62141038
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.73129798 eV
energy without entropy = 107.72962144 energy(sigma->0) = 107.73073913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 830
total energy-change (2. order) :-0.1676473E+03 (-0.1672108E+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 = 1625.21791121
-Hartree energ DENC = -7127.10922729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.42847924
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00688388
eigenvalues EBANDS = -1306.27387643
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.91596074 eV
energy without entropy = -59.92284461 energy(sigma->0) = -59.91825536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.5091489E+01 (-0.5072835E+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 = 1625.21791121
-Hartree energ DENC = -7127.10922729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.42847924
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02713663
eigenvalues EBANDS = -1311.38561799
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.00744954 eV
energy without entropy = -65.03458617 energy(sigma->0) = -65.01649509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.6271881E-01 (-0.6253464E-01)
number of electron 75.9999842 magnetization
augmentation part 11.8906345 magnetization
Broyden mixing:
rms(total) = 0.20625E+01 rms(broyden)= 0.20533E+01
rms(prec ) = 0.23456E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1625.21791121
-Hartree energ DENC = -7127.10922729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.42847924
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02712513
eigenvalues EBANDS = -1311.44832529
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.07016835 eV
energy without entropy = -65.09729347 energy(sigma->0) = -65.07921006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.5084259E+01 (-0.1762328E+01)
number of electron 75.9999851 magnetization
augmentation part 11.2018362 magnetization
Broyden mixing:
rms(total) = 0.10983E+01 rms(broyden)= 0.10976E+01
rms(prec ) = 0.11604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
1.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1625.21791121
-Hartree energ DENC = -7214.96436557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.34275482
PAW double counting = 6527.30264815 -6541.43922016
entropy T*S EENTRO = 0.01159628
eigenvalues EBANDS = -1222.18973832
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.98590980 eV
energy without entropy = -59.99750608 energy(sigma->0) = -59.98977523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.2926067E+00 (-0.1068105E+00)
number of electron 75.9999851 magnetization
augmentation part 11.1557538 magnetization
Broyden mixing:
rms(total) = 0.41788E+00 rms(broyden)= 0.41781E+00
rms(prec ) = 0.45164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4188
1.0742 1.7635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1625.21791121
-Hartree energ DENC = -7229.62260520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.39453896
PAW double counting = 8055.04181533 -8068.13839477
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1209.33066885
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69330314 eV
energy without entropy = -59.70489954 energy(sigma->0) = -59.69716861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1063430E-01 (-0.1637811E-01)
number of electron 75.9999850 magnetization
augmentation part 11.1564660 magnetization
Broyden mixing:
rms(total) = 0.13075E+00 rms(broyden)= 0.13072E+00
rms(prec ) = 0.14675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
2.3320 1.1371 1.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1625.21791121
-Hartree energ DENC = -7236.63923878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86639680
PAW double counting = 8879.95117431 -8892.41597451
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1203.40703804
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68266884 eV
energy without entropy = -59.69426522 energy(sigma->0) = -59.68653430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.7876482E-02 (-0.2472592E-02)
number of electron 75.9999851 magnetization
augmentation part 11.1576643 magnetization
Broyden mixing:
rms(total) = 0.35506E-01 rms(broyden)= 0.35429E-01
rms(prec ) = 0.42419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
2.4034 1.4507 1.0224 0.8416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1625.21791121
-Hartree energ DENC = -7241.03077768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13066100
PAW double counting = 9163.41413127 -9175.62095665
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1199.54561465
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69054532 eV
energy without entropy = -59.70214172 energy(sigma->0) = -59.69441079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1532922E-02 (-0.4800724E-03)
number of electron 75.9999851 magnetization
augmentation part 11.1555910 magnetization
Broyden mixing:
rms(total) = 0.19741E-01 rms(broyden)= 0.19738E-01
rms(prec ) = 0.24625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4409
2.4183 1.7771 1.0083 1.0083 0.9923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1625.21791121
-Hartree energ DENC = -7242.18676799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17815456
PAW double counting = 9153.71890680 -9165.90753918
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1198.45684381
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69207824 eV
energy without entropy = -59.70367464 energy(sigma->0) = -59.69594371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.1647422E-02 (-0.1851030E-03)
number of electron 75.9999851 magnetization
augmentation part 11.1554448 magnetization
Broyden mixing:
rms(total) = 0.74597E-02 rms(broyden)= 0.74440E-02
rms(prec ) = 0.11730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4787
2.3256 2.3256 1.1928 1.0219 1.0031 1.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1625.21791121
-Hartree energ DENC = -7242.95261720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19542275
PAW double counting = 9126.37578942 -9138.55653043
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1197.71780160
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69372566 eV
energy without entropy = -59.70532206 energy(sigma->0) = -59.69759113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.1344102E-02 (-0.3763546E-04)
number of electron 75.9999851 magnetization
augmentation part 11.1554100 magnetization
Broyden mixing:
rms(total) = 0.27779E-02 rms(broyden)= 0.27732E-02
rms(prec ) = 0.63654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5437
2.8224 2.4564 1.4530 1.1282 0.9953 0.9752 0.9752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1625.21791121
-Hartree energ DENC = -7243.54325175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.20817417
PAW double counting = 9112.85204117 -9125.03138744
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1197.14265732
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69506977 eV
energy without entropy = -59.70666617 energy(sigma->0) = -59.69893523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1130537E-02 (-0.1240503E-04)
number of electron 75.9999851 magnetization
augmentation part 11.1551655 magnetization
Broyden mixing:
rms(total) = 0.21598E-02 rms(broyden)= 0.21590E-02
rms(prec ) = 0.41656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5122
2.7436 2.3427 1.8803 1.1518 1.0212 1.0212 0.9685 0.9685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1625.21791121
-Hartree energ DENC = -7244.05819563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21789610
PAW double counting = 9107.14646509 -9119.32519351
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1196.63918373
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69620030 eV
energy without entropy = -59.70779670 energy(sigma->0) = -59.70006577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.6831842E-03 (-0.4990297E-05)
number of electron 75.9999851 magnetization
augmentation part 11.1550845 magnetization
Broyden mixing:
rms(total) = 0.97410E-03 rms(broyden)= 0.97346E-03
rms(prec ) = 0.26321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5548
3.0163 2.3668 2.2907 1.3239 0.9628 0.9628 1.0765 1.0765 0.9174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1625.21791121
-Hartree energ DENC = -7244.30858579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22048677
PAW double counting = 9111.31821462 -9123.49627103
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1196.39273946
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69688349 eV
energy without entropy = -59.70847989 energy(sigma->0) = -59.70074895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.5730077E-03 (-0.5268841E-05)
number of electron 75.9999851 magnetization
augmentation part 11.1551668 magnetization
Broyden mixing:
rms(total) = 0.67407E-03 rms(broyden)= 0.67308E-03
rms(prec ) = 0.14095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6499
3.9658 2.5976 2.2396 1.7380 0.9582 0.9582 1.1034 1.1034 1.0086 0.8259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1625.21791121
-Hartree energ DENC = -7244.60502044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22226139
PAW double counting = 9112.02831773 -9124.20557751
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1196.09944906
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69745649 eV
energy without entropy = -59.70905290 energy(sigma->0) = -59.70132196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 662
total energy-change (2. order) :-0.1554229E-03 (-0.1519752E-05)
number of electron 75.9999851 magnetization
augmentation part 11.1551608 magnetization
Broyden mixing:
rms(total) = 0.37248E-03 rms(broyden)= 0.37194E-03
rms(prec ) = 0.84475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7494
5.0197 2.8887 2.4305 1.8358 0.9571 0.9571 1.1592 1.1592 1.1097 0.9673
0.7596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1625.21791121
-Hartree energ DENC = -7244.72162583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22276463
PAW double counting = 9112.07299307 -9124.25039061
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1195.98336457
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69761192 eV
energy without entropy = -59.70920832 energy(sigma->0) = -59.70147739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1177295E-03 (-0.7583878E-06)
number of electron 75.9999851 magnetization
augmentation part 11.1551236 magnetization
Broyden mixing:
rms(total) = 0.33917E-03 rms(broyden)= 0.33904E-03
rms(prec ) = 0.54772E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7750
5.6209 2.7711 2.4050 1.9911 1.3736 1.3736 0.9570 0.9570 1.0332 1.0332
0.9729 0.8114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1625.21791121
-Hartree energ DENC = -7244.77278205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22297255
PAW double counting = 9113.00738381 -9125.18500700
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1195.93230837
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69772965 eV
energy without entropy = -59.70932605 energy(sigma->0) = -59.70159512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.6717572E-04 (-0.3175954E-06)
number of electron 75.9999851 magnetization
augmentation part 11.1551166 magnetization
Broyden mixing:
rms(total) = 0.11001E-03 rms(broyden)= 0.10994E-03
rms(prec ) = 0.27191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9599
6.9069 3.5259 2.6904 2.4474 1.7391 0.9561 0.9561 1.1977 1.1977 1.1038
0.9824 0.9824 0.7928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1625.21791121
-Hartree energ DENC = -7244.78988211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22305378
PAW double counting = 9112.15529997 -9124.33308448
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1195.91519538
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69779682 eV
energy without entropy = -59.70939323 energy(sigma->0) = -59.70166229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 555
total energy-change (2. order) :-0.4275869E-04 (-0.2841092E-06)
number of electron 75.9999851 magnetization
augmentation part 11.1551262 magnetization
Broyden mixing:
rms(total) = 0.10757E-03 rms(broyden)= 0.10753E-03
rms(prec ) = 0.14734E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9100
6.9419 3.5900 2.6000 2.3720 1.8769 1.2780 1.2780 0.9582 0.9582 1.0911
1.0911 0.9993 0.8927 0.8120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1625.21791121
-Hartree energ DENC = -7244.79624287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22283330
PAW double counting = 9111.95067816 -9124.12840500
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1195.90871457
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69783958 eV
energy without entropy = -59.70943599 energy(sigma->0) = -59.70170505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.9152220E-05 (-0.5747093E-07)
number of electron 75.9999851 magnetization
augmentation part 11.1551262 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1625.21791121
-Hartree energ DENC = -7244.79769602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22285796
PAW double counting = 9112.17853651 -9124.35621398
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1195.90734460
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69784873 eV
energy without entropy = -59.70944514 energy(sigma->0) = -59.70171420
--------------------------------------------------------------------------------------------------------
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 -95.6596 2 -95.7346 3 -75.1329 4 -85.6709 5 -85.6744
6 -85.8252 7 -85.7806 8 -85.7198 9 -86.1880 10 -85.7033
11 -87.3221 12 -87.2170
E-fermi : -6.4414 XC(G=0): -2.2070 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0781 2.00000
2 -30.6236 2.00000
3 -30.3698 2.00000
4 -30.3285 2.00000
5 -29.7580 2.00000
6 -29.7148 2.00000
7 -29.6578 2.00000
8 -29.6353 2.00000
9 -26.9317 2.00000
10 -20.7014 2.00000
11 -14.7295 2.00000
12 -14.5781 2.00000
13 -13.9513 2.00000
14 -12.9883 2.00000
15 -12.6184 2.00000
16 -12.1654 2.00000
17 -12.0961 2.00000
18 -12.0137 2.00000
19 -11.9761 2.00000
20 -11.8980 2.00000
21 -11.8290 2.00000
22 -10.9424 2.00000
23 -10.7577 2.00000
24 -10.6478 2.00000
25 -10.6308 2.00000
26 -10.6090 2.00000
27 -10.5700 2.00000
28 -10.4781 2.00000
29 -10.1836 2.00000
30 -9.9896 2.00000
31 -9.8848 2.00000
32 -9.8633 2.00000
33 -9.5998 2.00000
34 -9.5683 2.00000
35 -8.7733 2.00000
36 -8.6040 2.00000
37 -8.5623 2.00000
38 -6.6090 1.99817
39 -5.2535 -0.00000
40 -2.4033 -0.00000
41 -0.6288 0.00000
42 0.7970 0.00000
43 1.0416 0.00000
44 1.3556 0.00000
45 1.4427 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.0796 2.00000
2 -30.6250 2.00000
3 -30.3709 2.00000
4 -30.3299 2.00000
5 -29.7593 2.00000
6 -29.7161 2.00000
7 -29.6592 2.00000
8 -29.6366 2.00000
9 -26.9331 2.00000
10 -20.7018 2.00000
11 -14.7299 2.00000
12 -14.5790 2.00000
13 -13.9522 2.00000
14 -12.9893 2.00000
15 -12.6195 2.00000
16 -12.1664 2.00000
17 -12.0973 2.00000
18 -12.0149 2.00000
19 -11.9769 2.00000
20 -11.8993 2.00000
21 -11.8306 2.00000
22 -10.9437 2.00000
23 -10.7590 2.00000
24 -10.6495 2.00000
25 -10.6324 2.00000
26 -10.6101 2.00000
27 -10.5711 2.00000
28 -10.4791 2.00000
29 -10.1853 2.00000
30 -9.9908 2.00000
31 -9.8863 2.00000
32 -9.8647 2.00000
33 -9.6015 2.00000
34 -9.5698 2.00000
35 -8.7752 2.00000
36 -8.6059 2.00000
37 -8.5643 2.00000
38 -6.6103 2.00115
39 -5.2579 -0.00000
40 -2.4111 -0.00000
41 -0.5612 0.00000
42 0.7045 0.00000
43 0.8754 0.00000
44 1.4404 0.00000
45 1.4947 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.0798 2.00000
2 -30.6248 2.00000
3 -30.3708 2.00000
4 -30.3298 2.00000
5 -29.7593 2.00000
6 -29.7163 2.00000
7 -29.6591 2.00000
8 -29.6368 2.00000
9 -26.9327 2.00000
10 -20.7018 2.00000
11 -14.7301 2.00000
12 -14.5787 2.00000
13 -13.9518 2.00000
14 -12.9889 2.00000
15 -12.6196 2.00000
16 -12.1660 2.00000
17 -12.0960 2.00000
18 -12.0149 2.00000
19 -11.9784 2.00000
20 -11.9000 2.00000
21 -11.8305 2.00000
22 -10.9437 2.00000
23 -10.7557 2.00000
24 -10.6481 2.00000
25 -10.6279 2.00000
26 -10.6110 2.00000
27 -10.5754 2.00000
28 -10.4815 2.00000
29 -10.1854 2.00000
30 -9.9921 2.00000
31 -9.8869 2.00000
32 -9.8640 2.00000
33 -9.6011 2.00000
34 -9.5705 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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--------------------------------------------------------------------------------------------------------
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
19.844 27.694 0.006 0.001 -0.001 0.012 0.001 -0.002
27.694 38.656 0.009 0.001 -0.001 0.016 0.001 -0.002
0.006 0.009 4.377 -0.000 0.001 8.168 -0.001 0.002
0.001 0.001 -0.000 4.379 -0.001 -0.001 8.171 -0.001
-0.001 -0.001 0.001 -0.001 4.381 0.002 -0.001 8.175
0.012 0.016 8.168 -0.001 0.002 15.251 -0.001 0.003
0.001 0.001 -0.001 8.171 -0.001 -0.001 15.258 -0.002
-0.002 -0.002 0.002 -0.001 8.175 0.003 -0.002 15.263
total augmentation occupancy for first ion, spin component: 1
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0.914 -0.689 5.709 -0.088 0.412 -1.832 0.044 -0.195
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0.181 -0.124 -0.195 -0.004 -2.143 0.088 0.002 0.767
------------------------ 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 1020.19648 1842.39985 -1237.38331 -327.96480 186.13303 -310.35368
Hartree 2711.57813 3743.45511 789.76686 -272.78725 164.42866 -303.07151
E(xc) -407.58233 -408.47571 -408.28885 -0.04331 0.00739 -0.04496
Local -4777.50444 -6718.07506 -646.61567 596.91132 -353.61238 631.73466
n-local -300.69767 -308.86246 -308.82518 -0.22312 -0.34396 3.36427
augment 144.27074 157.96263 149.91553 0.66159 0.67406 -4.73646
Kinetic 1579.55715 1660.42483 1630.26226 3.08090 2.80795 -16.77727
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1033074 -11.0921702 -11.0897391 -0.3646844 0.0947559 0.1150557
in kB -16.1872901 -17.7716236 -17.7677285 -0.5842891 0.1518157 0.1843397
external PRESSURE = -17.2422141 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
-----------------------------------------------------------------------------------------------
0.209E+02 -.541E+02 -.122E+02 -.209E+02 0.525E+02 0.121E+02 -.526E-01 0.162E+01 0.134E+00 0.519E-04 -.542E-04 -.314E-04
0.497E+02 0.270E+02 -.210E+02 -.499E+02 -.252E+02 0.215E+02 0.171E+00 -.178E+01 -.448E+00 -.252E-04 0.107E-03 -.884E-04
0.660E+02 -.267E+02 -.468E+02 -.784E+02 0.263E+02 0.534E+02 0.123E+02 0.507E+00 -.659E+01 -.897E-04 0.290E-04 -.229E-04
0.957E+01 -.230E+03 0.336E+03 -.442E+01 0.254E+03 -.379E+03 -.515E+01 -.237E+02 0.437E+02 0.739E-06 -.408E-04 0.129E-03
-.169E+03 -.226E+03 -.297E+03 0.196E+03 0.251E+03 0.332E+03 -.269E+02 -.244E+02 -.344E+02 0.441E-04 -.194E-03 -.340E-03
0.374E+03 -.124E+03 -.116E+03 -.423E+03 0.123E+03 0.130E+03 0.483E+02 0.119E+01 -.138E+02 0.178E-03 -.474E-03 -.149E-03
0.365E+03 0.670E+02 -.197E+03 -.409E+03 -.601E+02 0.218E+03 0.443E+02 -.687E+01 -.216E+02 0.875E-05 0.384E-03 -.929E-04
-.899E+02 0.256E+03 -.318E+03 0.118E+03 -.286E+03 0.346E+03 -.284E+02 0.304E+02 -.277E+02 -.965E-04 0.303E-03 -.241E-03
-.398E+03 -.126E+03 0.105E+03 0.441E+03 0.127E+03 -.118E+03 -.425E+02 -.994E+00 0.135E+02 0.124E-02 0.127E-03 -.285E-03
0.193E+03 0.189E+03 0.342E+03 -.201E+03 -.210E+03 -.386E+03 0.806E+01 0.212E+02 0.437E+02 -.164E-03 0.191E-03 -.118E-03
-.106E+02 0.119E+03 0.381E+03 -.152E+02 -.117E+03 -.407E+03 0.260E+02 -.220E+01 0.257E+02 -.978E-04 0.208E-03 -.252E-03
-.420E+03 0.131E+03 -.152E+03 0.448E+03 -.134E+03 0.177E+03 -.273E+02 0.297E+01 -.249E+02 0.770E-03 0.409E-03 0.541E-03
-----------------------------------------------------------------------------------------------
-.870E+01 0.206E+01 0.279E+01 -.114E-12 -.284E-13 0.284E-13 0.872E+01 -.206E+01 -.280E+01 0.182E-02 0.994E-03 -.951E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.99639 7.49394 5.44953 0.011193 -0.057176 -0.007982
2.85846 4.28175 5.39851 -0.070497 -0.050976 0.032177
3.53395 5.86420 5.30356 -0.042947 0.056891 0.019175
3.15601 8.25197 4.06962 0.003646 0.118311 -0.051363
3.84411 8.27112 6.53555 0.042676 0.087581 0.043421
1.47478 7.44772 5.87939 -0.073646 0.010512 0.009787
1.44796 4.51330 6.09095 0.058610 -0.038626 -0.009743
3.75901 3.31315 6.27343 -0.081691 0.051403 -0.061608
4.90580 5.92062 4.85682 -0.067924 -0.063836 0.035646
2.60850 3.59663 3.98548 0.026446 0.044048 0.095606
5.30485 3.44179 3.83753 0.107231 -0.141238 -0.090766
6.35421 3.33134 4.79234 0.086903 -0.016894 -0.014350
-----------------------------------------------------------------------------------
total drift: 0.011907 0.003116 -0.007642
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.6978487339 eV
energy without entropy= -59.7094451373 energy(sigma->0) = -59.70171420
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.627 0.963 0.516 2.106
2 0.624 0.953 0.505 2.082
3 0.976 2.103 0.020 3.099
4 1.475 3.750 0.006 5.231
5 1.475 3.750 0.006 5.231
6 1.475 3.749 0.006 5.231
7 1.475 3.748 0.006 5.229
8 1.475 3.748 0.006 5.229
9 1.492 3.639 0.010 5.141
10 1.475 3.747 0.006 5.228
11 1.509 3.542 0.011 5.062
12 1.510 3.537 0.010 5.057
--------------------------------------------------
tot 15.59 37.23 1.11 53.93
total amount of memory used by VASP MPI-rank0 241672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1624. 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): 172.128
User time (sec): 170.596
System time (sec): 1.531
Elapsed time (sec): 172.501
Maximum memory used (kb): 912160.
Average memory used (kb): N/A
Minor page faults: 160642
Major page faults: 0
Voluntary context switches: 4266