./iterations/neb0_image01_iter41_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 01:13:02
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 0.299 0.750 0.545- 6 1.58 5 1.59 4 1.59 3 1.73
2 0.287 0.427 0.540- 7 1.59 10 1.59 8 1.59 3 1.71
3 0.352 0.586 0.531- 9 1.45 2 1.71 1 1.73
4 0.316 0.827 0.408- 1 1.59
5 0.386 0.828 0.653- 1 1.59
6 0.147 0.745 0.588- 1 1.58
7 0.145 0.451 0.607- 2 1.59
8 0.372 0.328 0.631- 2 1.59
9 0.488 0.594 0.481- 3 1.45
10 0.266 0.356 0.400- 2 1.59
11 0.528 0.346 0.386- 12 1.42
12 0.638 0.335 0.476- 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)
0.299411930 0.749532910 0.545141830
0.287182260 0.427434550 0.540487250
0.352230000 0.585788300 0.530845700
0.315544540 0.826893940 0.407642120
0.385658180 0.827528350 0.652901510
0.146973520 0.745188460 0.588326820
0.144992220 0.451338820 0.607437190
0.372135940 0.327835240 0.631183260
0.488195990 0.594344850 0.481462730
0.266228090 0.356212670 0.399773750
0.527879970 0.345777040 0.386183170
0.637971050 0.334876640 0.475885400
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)
0.29941193 0.74953291 0.54514183
0.28718226 0.42743455 0.54048725
0.35223000 0.58578830 0.53084570
0.31554454 0.82689394 0.40764212
0.38565818 0.82752835 0.65290151
0.14697352 0.74518846 0.58832682
0.14499222 0.45133882 0.60743719
0.37213594 0.32783524 0.63118326
0.48819599 0.59434485 0.48146273
0.26622809 0.35621267 0.39977375
0.52787997 0.34577704 0.38618317
0.63797105 0.33487664 0.47588540
position of ions in cartesian coordinates (Angst):
2.99411930 7.49532910 5.45141830
2.87182260 4.27434550 5.40487250
3.52230000 5.85788300 5.30845700
3.15544540 8.26893940 4.07642120
3.85658180 8.27528350 6.52901510
1.46973520 7.45188460 5.88326820
1.44992220 4.51338820 6.07437190
3.72135940 3.27835240 6.31183260
4.88195990 5.94344850 4.81462730
2.66228090 3.56212670 3.99773750
5.27879970 3.45777040 3.86183170
6.37971050 3.34876640 4.75885400
--------------------------------------------------------------------------------------------------------
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 241675. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1627. 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 2294
Maximum index for augmentation-charges 4059 (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) : 0.8038379E+03 (-0.2577320E+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 = 1621.64389234
-Hartree energ DENC = -7124.58173855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38973458
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00448618
eigenvalues EBANDS = -441.42335194
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 803.83791890 eV
energy without entropy = 803.84240508 energy(sigma->0) = 803.83941430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.6957358E+03 (-0.6790036E+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 = 1621.64389234
-Hartree energ DENC = -7124.58173855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38973458
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00474114
eigenvalues EBANDS = -1137.16833445
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.10216371 eV
energy without entropy = 108.09742257 energy(sigma->0) = 108.10058333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 830
total energy-change (2. order) :-0.1680722E+03 (-0.1676188E+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 = 1621.64389234
-Hartree energ DENC = -7124.58173855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38973458
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01089169
eigenvalues EBANDS = -1305.24669060
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.97004189 eV
energy without entropy = -59.98093358 energy(sigma->0) = -59.97367245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.5017622E+01 (-0.4999067E+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 = 1621.64389234
-Hartree energ DENC = -7124.58173855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38973458
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.03293448
eigenvalues EBANDS = -1310.28635539
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.98766389 eV
energy without entropy = -65.02059837 energy(sigma->0) = -64.99864205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.6104352E-01 (-0.6085129E-01)
number of electron 75.9999674 magnetization
augmentation part 11.8898356 magnetization
Broyden mixing:
rms(total) = 0.20533E+01 rms(broyden)= 0.20441E+01
rms(prec ) = 0.23367E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1621.64389234
-Hartree energ DENC = -7124.58173855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38973458
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.03293014
eigenvalues EBANDS = -1310.34739457
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.04870741 eV
energy without entropy = -65.08163755 energy(sigma->0) = -65.05968412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.5070996E+01 (-0.1760850E+01)
number of electron 75.9999692 magnetization
augmentation part 11.1950510 magnetization
Broyden mixing:
rms(total) = 0.10926E+01 rms(broyden)= 0.10919E+01
rms(prec ) = 0.11558E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
1.3543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1621.64389234
-Hartree energ DENC = -7212.28718688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30988504
PAW double counting = 6514.69881507 -6528.83426583
entropy T*S EENTRO = 0.01159619
eigenvalues EBANDS = -1221.25295134
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.97771164 eV
energy without entropy = -59.98930782 energy(sigma->0) = -59.98157703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 910
total energy-change (2. order) : 0.3008194E+00 (-0.1108247E+00)
number of electron 75.9999692 magnetization
augmentation part 11.1506826 magnetization
Broyden mixing:
rms(total) = 0.41863E+00 rms(broyden)= 0.41856E+00
rms(prec ) = 0.45256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4172
1.0711 1.7633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1621.64389234
-Hartree energ DENC = -7226.31907689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.33098930
PAW double counting = 8012.54636444 -8025.61660176
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1209.00655980
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67689224 eV
energy without entropy = -59.68848859 energy(sigma->0) = -59.68075769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.9924255E-02 (-0.1733035E-01)
number of electron 75.9999692 magnetization
augmentation part 11.1524802 magnetization
Broyden mixing:
rms(total) = 0.13172E+00 rms(broyden)= 0.13169E+00
rms(prec ) = 0.14808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
2.3261 1.1377 1.1377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1621.64389234
-Hartree energ DENC = -7233.10029199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79659657
PAW double counting = 8829.70569542 -8842.13374256
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1203.32321791
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.66696798 eV
energy without entropy = -59.67856435 energy(sigma->0) = -59.67083344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.7166647E-02 (-0.2685394E-02)
number of electron 75.9999692 magnetization
augmentation part 11.1528967 magnetization
Broyden mixing:
rms(total) = 0.36666E-01 rms(broyden)= 0.36589E-01
rms(prec ) = 0.43775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4260
2.3983 1.4518 1.0187 0.8353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1621.64389234
-Hartree energ DENC = -7237.48218988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.06521929
PAW double counting = 9106.87030305 -9119.04840782
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1199.46705176
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67413463 eV
energy without entropy = -59.68573100 energy(sigma->0) = -59.67800009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1508836E-02 (-0.5321441E-03)
number of electron 75.9999692 magnetization
augmentation part 11.1508308 magnetization
Broyden mixing:
rms(total) = 0.20534E-01 rms(broyden)= 0.20531E-01
rms(prec ) = 0.25539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4335
2.4119 1.7602 0.9954 1.0000 1.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1621.64389234
-Hartree energ DENC = -7238.58908818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11170641
PAW double counting = 9097.00876650 -9109.16876103
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1198.42625968
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67564347 eV
energy without entropy = -59.68723984 energy(sigma->0) = -59.67950892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.1580412E-02 (-0.1995421E-03)
number of electron 75.9999692 magnetization
augmentation part 11.1509573 magnetization
Broyden mixing:
rms(total) = 0.78335E-02 rms(broyden)= 0.78185E-02
rms(prec ) = 0.12200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4817
2.3342 2.3342 1.2096 1.0205 0.9959 0.9959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1621.64389234
-Hartree energ DENC = -7239.29184115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.12751722
PAW double counting = 9070.24464662 -9082.39630838
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1197.74923068
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67722388 eV
energy without entropy = -59.68882025 energy(sigma->0) = -59.68108934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1406593E-02 (-0.4012819E-04)
number of electron 75.9999692 magnetization
augmentation part 11.1507702 magnetization
Broyden mixing:
rms(total) = 0.28371E-02 rms(broyden)= 0.28323E-02
rms(prec ) = 0.65084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5293
2.7505 2.4535 1.4227 1.1443 0.9920 0.9710 0.9710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1621.64389234
-Hartree energ DENC = -7239.89131589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.14135824
PAW double counting = 9055.67809230 -9067.82899641
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1197.16576120
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67863047 eV
energy without entropy = -59.69022685 energy(sigma->0) = -59.68249593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1091676E-02 (-0.1205493E-04)
number of electron 75.9999692 magnetization
augmentation part 11.1505790 magnetization
Broyden mixing:
rms(total) = 0.20814E-02 rms(broyden)= 0.20805E-02
rms(prec ) = 0.43366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5060
2.7490 2.3110 1.8725 1.1682 1.0127 1.0127 0.9609 0.9609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1621.64389234
-Hartree energ DENC = -7240.33657821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.14969979
PAW double counting = 9050.88132557 -9063.03115438
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1196.73100741
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.67972215 eV
energy without entropy = -59.69131852 energy(sigma->0) = -59.68358761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.7392034E-03 (-0.5269962E-05)
number of electron 75.9999692 magnetization
augmentation part 11.1504800 magnetization
Broyden mixing:
rms(total) = 0.10400E-02 rms(broyden)= 0.10391E-02
rms(prec ) = 0.27866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5264
2.9369 2.3206 2.2650 0.9575 0.9575 1.2718 1.0676 1.0676 0.8935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1621.64389234
-Hartree energ DENC = -7240.59618082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15275508
PAW double counting = 9054.35807070 -9066.50709049
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1196.47600833
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68046135 eV
energy without entropy = -59.69205773 energy(sigma->0) = -59.68432681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.5903980E-03 (-0.5327965E-05)
number of electron 75.9999692 magnetization
augmentation part 11.1505556 magnetization
Broyden mixing:
rms(total) = 0.73386E-03 rms(broyden)= 0.73280E-03
rms(prec ) = 0.15651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6305
3.8590 2.5986 2.2059 1.7101 0.9511 0.9511 1.1155 1.1155 0.9962 0.8021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1621.64389234
-Hartree energ DENC = -7240.86369064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15425328
PAW double counting = 9055.04585420 -9067.19412761
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1196.21133347
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68105175 eV
energy without entropy = -59.69264813 energy(sigma->0) = -59.68491721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) :-0.1914592E-03 (-0.1969476E-05)
number of electron 75.9999692 magnetization
augmentation part 11.1505559 magnetization
Broyden mixing:
rms(total) = 0.39279E-03 rms(broyden)= 0.39212E-03
rms(prec ) = 0.88733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7525
5.0675 2.8922 2.4364 1.8267 0.9509 0.9509 1.1626 1.1626 1.1022 0.9675
0.7577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1621.64389234
-Hartree energ DENC = -7240.99745787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15478694
PAW double counting = 9055.18000308 -9067.32836508
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1196.07820278
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68124321 eV
energy without entropy = -59.69283959 energy(sigma->0) = -59.68510867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.1250551E-03 (-0.8807388E-06)
number of electron 75.9999692 magnetization
augmentation part 11.1505162 magnetization
Broyden mixing:
rms(total) = 0.36583E-03 rms(broyden)= 0.36571E-03
rms(prec ) = 0.57702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7725
5.6135 2.7238 2.3988 2.0614 1.3670 1.3670 0.9493 0.9493 1.0338 1.0338
0.9823 0.7904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1621.64389234
-Hartree energ DENC = -7241.05154358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15505299
PAW double counting = 9056.27539794 -9068.42399243
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1196.02427568
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68136826 eV
energy without entropy = -59.69296464 energy(sigma->0) = -59.68523372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.7293772E-04 (-0.3731045E-06)
number of electron 75.9999692 magnetization
augmentation part 11.1505114 magnetization
Broyden mixing:
rms(total) = 0.13088E-03 rms(broyden)= 0.13076E-03
rms(prec ) = 0.28759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9510
6.8736 3.4945 2.6695 2.4462 1.7330 0.9491 0.9491 1.1954 1.1954 1.1076
0.9790 0.9790 0.7915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1621.64389234
-Hartree energ DENC = -7241.06743220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15509016
PAW double counting = 9055.25337803 -9067.40219671
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1196.00827298
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68144120 eV
energy without entropy = -59.69303758 energy(sigma->0) = -59.68530666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.4318803E-04 (-0.3001425E-06)
number of electron 75.9999692 magnetization
augmentation part 11.1505236 magnetization
Broyden mixing:
rms(total) = 0.11148E-03 rms(broyden)= 0.11142E-03
rms(prec ) = 0.15329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9084
6.9648 3.5549 2.5733 2.3419 1.9329 1.2706 1.2706 0.9506 0.9506 1.1092
1.1092 0.9873 0.8936 0.8081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1621.64389234
-Hartree energ DENC = -7241.07245394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15482437
PAW double counting = 9055.16219270 -9067.31094640
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1196.00309362
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68148439 eV
energy without entropy = -59.69308077 energy(sigma->0) = -59.68534985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9512441E-05 (-0.6484117E-07)
number of electron 75.9999692 magnetization
augmentation part 11.1505236 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1621.64389234
-Hartree energ DENC = -7241.07421367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15487462
PAW double counting = 9055.40115465 -9067.54985735
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1196.00144466
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.68149390 eV
energy without entropy = -59.69309028 energy(sigma->0) = -59.68535936
--------------------------------------------------------------------------------------------------------
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 -95.7183 2 -95.7476 3 -75.2124 4 -85.6737 5 -85.6691
6 -85.8228 7 -85.7527 8 -85.6612 9 -86.2241 10 -85.7056
11 -87.3468 12 -87.2297
E-fermi : -6.5320 XC(G=0): -2.2074 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0824 2.00000
2 -30.6282 2.00000
3 -30.3450 2.00000
4 -30.3123 2.00000
5 -29.7484 2.00000
6 -29.6847 2.00000
7 -29.6174 2.00000
8 -29.6126 2.00000
9 -26.9607 2.00000
10 -20.7806 2.00000
11 -14.7803 2.00000
12 -14.5970 2.00000
13 -13.9473 2.00000
14 -12.9973 2.00000
15 -12.6247 2.00000
16 -12.1548 2.00000
17 -12.1020 2.00000
18 -12.0186 2.00000
19 -11.9510 2.00000
20 -11.9090 2.00000
21 -11.8207 2.00000
22 -10.9557 2.00000
23 -10.7419 2.00000
24 -10.6308 2.00000
25 -10.6232 2.00000
26 -10.5882 2.00000
27 -10.5567 2.00000
28 -10.4764 2.00000
29 -10.1655 2.00000
30 -9.9607 2.00000
31 -9.8739 2.00000
32 -9.8457 2.00000
33 -9.5728 2.00000
34 -9.5497 2.00000
35 -8.8436 2.00000
36 -8.6242 2.00000
37 -8.5804 2.00000
38 -6.6994 1.99784
39 -5.2843 -0.00000
40 -2.4998 -0.00000
41 -0.6584 0.00000
42 0.8069 0.00000
43 0.9960 0.00000
44 1.3422 0.00000
45 1.4474 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.0838 2.00000
2 -30.6295 2.00000
3 -30.3463 2.00000
4 -30.3137 2.00000
5 -29.7497 2.00000
6 -29.6861 2.00000
7 -29.6187 2.00000
8 -29.6138 2.00000
9 -26.9622 2.00000
10 -20.7809 2.00000
11 -14.7806 2.00000
12 -14.5981 2.00000
13 -13.9482 2.00000
14 -12.9983 2.00000
15 -12.6257 2.00000
16 -12.1558 2.00000
17 -12.1030 2.00000
18 -12.0197 2.00000
19 -11.9518 2.00000
20 -11.9104 2.00000
21 -11.8221 2.00000
22 -10.9570 2.00000
23 -10.7433 2.00000
24 -10.6325 2.00000
25 -10.6245 2.00000
26 -10.5892 2.00000
27 -10.5579 2.00000
28 -10.4773 2.00000
29 -10.1671 2.00000
30 -9.9618 2.00000
31 -9.8756 2.00000
32 -9.8472 2.00000
33 -9.5743 2.00000
34 -9.5515 2.00000
35 -8.8454 2.00000
36 -8.6266 2.00000
37 -8.5825 2.00000
38 -6.7008 2.00088
39 -5.2883 -0.00000
40 -2.5069 -0.00000
41 -0.5954 0.00000
42 0.6995 0.00000
43 0.8831 0.00000
44 1.3791 0.00000
45 1.4851 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.0840 2.00000
2 -30.6294 2.00000
3 -30.3461 2.00000
4 -30.3136 2.00000
5 -29.7497 2.00000
6 -29.6861 2.00000
7 -29.6189 2.00000
8 -29.6140 2.00000
9 -26.9618 2.00000
10 -20.7810 2.00000
11 -14.7809 2.00000
12 -14.5977 2.00000
13 -13.9478 2.00000
14 -12.9978 2.00000
15 -12.6258 2.00000
16 -12.1557 2.00000
17 -12.1015 2.00000
18 -12.0198 2.00000
19 -11.9537 2.00000
20 -11.9107 2.00000
21 -11.8219 2.00000
22 -10.9569 2.00000
23 -10.7396 2.00000
24 -10.6295 2.00000
25 -10.6222 2.00000
26 -10.5901 2.00000
27 -10.5625 2.00000
28 -10.4796 2.00000
29 -10.1675 2.00000
30 -9.9631 2.00000
31 -9.8759 2.00000
32 -9.8466 2.00000
33 -9.5740 2.00000
34 -9.5519 2.00000
35 -8.8463 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
19.848 27.700 0.005 0.000 -0.000 0.010 0.001 -0.001
27.700 38.665 0.007 0.000 -0.000 0.013 0.001 -0.001
0.005 0.007 4.377 -0.000 0.001 8.168 -0.000 0.001
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-0.000 -0.000 0.001 -0.001 4.381 0.001 -0.001 8.174
0.010 0.013 8.168 -0.000 0.001 15.251 -0.001 0.002
0.001 0.001 -0.000 8.171 -0.001 -0.001 15.257 -0.002
-0.001 -0.001 0.001 -0.001 8.174 0.002 -0.002 15.263
total augmentation occupancy for first ion, spin component: 1
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0.920 -0.688 5.670 -0.116 0.432 -1.818 0.055 -0.200
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0.173 -0.118 -0.200 -0.005 -2.118 0.090 0.002 0.757
------------------------ 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 1010.19884 1876.18277 -1264.74263 -319.50834 175.33286 -338.26569
Hartree 2700.57958 3766.49347 774.00354 -267.12518 156.28746 -319.02566
E(xc) -407.48515 -408.38784 -408.21616 -0.04527 0.00209 -0.06784
Local -4754.60749 -6773.79089 -606.55335 583.54096 -334.79814 673.22214
n-local -300.64084 -308.45024 -309.48353 0.04342 -0.47264 2.89561
augment 143.77016 157.79450 150.52921 0.54925 0.69783 -4.40670
Kinetic 1577.85861 1658.46561 1632.91201 2.29390 3.27299 -14.25602
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.2476624 -11.6139776 -11.4722787 -0.2512707 0.3224629 0.0958421
in kB -16.4185725 -18.6076516 -18.3806248 -0.4025802 0.5166427 0.1535561
external PRESSURE = -17.8022830 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
-----------------------------------------------------------------------------------------------
0.224E+02 -.522E+02 -.135E+02 -.224E+02 0.508E+02 0.134E+02 0.460E-01 0.142E+01 0.983E-01 0.775E-04 -.919E-04 -.414E-04
0.456E+02 0.245E+02 -.230E+02 -.463E+02 -.230E+02 0.235E+02 0.521E+00 -.207E+01 -.295E+00 -.223E-04 0.161E-03 -.941E-04
0.647E+02 -.241E+02 -.538E+02 -.765E+02 0.238E+02 0.610E+02 0.121E+02 0.658E+00 -.724E+01 -.233E-03 0.423E-04 0.188E-04
0.112E+02 -.230E+03 0.333E+03 -.604E+01 0.254E+03 -.377E+03 -.522E+01 -.244E+02 0.432E+02 -.536E-05 -.189E-04 0.146E-03
-.171E+03 -.223E+03 -.296E+03 0.198E+03 0.248E+03 0.330E+03 -.273E+02 -.246E+02 -.339E+02 0.221E-04 -.167E-03 -.396E-03
0.373E+03 -.123E+03 -.117E+03 -.421E+03 0.122E+03 0.131E+03 0.482E+02 0.117E+01 -.137E+02 0.169E-03 -.509E-03 -.179E-03
0.368E+03 0.643E+02 -.190E+03 -.413E+03 -.574E+02 0.211E+03 0.444E+02 -.695E+01 -.209E+02 0.166E-04 0.432E-03 -.828E-04
-.885E+02 0.254E+03 -.321E+03 0.115E+03 -.284E+03 0.349E+03 -.262E+02 0.312E+02 -.283E+02 -.135E-03 0.318E-03 -.234E-03
-.393E+03 -.127E+03 0.117E+03 0.434E+03 0.129E+03 -.131E+03 -.416E+02 -.177E+01 0.148E+02 0.122E-02 0.167E-03 -.331E-03
0.192E+03 0.193E+03 0.340E+03 -.199E+03 -.215E+03 -.384E+03 0.680E+01 0.223E+02 0.433E+02 -.142E-03 0.195E-03 -.108E-03
-.880E+01 0.120E+03 0.367E+03 -.182E+02 -.119E+03 -.391E+03 0.271E+02 -.201E+01 0.242E+02 -.337E-03 0.270E-03 -.421E-03
-.426E+03 0.126E+03 -.140E+03 0.455E+03 -.129E+03 0.164E+03 -.286E+02 0.298E+01 -.233E+02 0.775E-03 0.466E-03 0.488E-03
-----------------------------------------------------------------------------------------------
-.103E+02 0.200E+01 0.198E+01 0.171E-12 0.853E-13 -.171E-12 0.103E+02 -.197E+01 -.199E+01 0.140E-02 0.126E-02 -.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.99412 7.49533 5.45142 -0.042829 0.041450 0.018498
2.87182 4.27435 5.40487 -0.201901 -0.495221 0.188928
3.52230 5.85788 5.30846 0.194236 0.335235 -0.069380
3.15545 8.26894 4.07642 -0.023179 -0.033875 0.035074
3.85658 8.27528 6.52902 -0.050620 -0.024205 -0.006334
1.46974 7.45188 5.88327 0.052858 0.034540 0.000846
1.44992 4.51339 6.07437 0.059447 -0.025998 -0.052047
3.72136 3.27835 6.31183 -0.091157 0.303512 -0.172092
4.88196 5.94345 4.81463 -0.096621 -0.098031 0.074129
2.66228 3.56213 3.99774 -0.022198 0.124333 0.068600
5.27880 3.45777 3.86183 0.149168 -0.158228 -0.061725
6.37971 3.34877 4.75885 0.072796 -0.003512 -0.024497
-----------------------------------------------------------------------------------
total drift: 0.019203 0.032475 -0.010698
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.6814938997 eV
energy without entropy= -59.6930902798 energy(sigma->0) = -59.68535936
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.625 0.955 0.509 2.089
2 0.624 0.951 0.503 2.078
3 0.978 2.100 0.020 3.097
4 1.475 3.748 0.006 5.229
5 1.475 3.748 0.006 5.229
6 1.475 3.748 0.006 5.229
7 1.475 3.748 0.006 5.228
8 1.475 3.745 0.006 5.226
9 1.492 3.638 0.010 5.140
10 1.475 3.747 0.006 5.228
11 1.510 3.541 0.011 5.061
12 1.510 3.536 0.010 5.057
--------------------------------------------------
tot 15.59 37.21 1.10 53.89
total amount of memory used by VASP MPI-rank0 241675. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1627. 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): 156.868
User time (sec): 155.396
System time (sec): 1.471
Elapsed time (sec): 156.992
Maximum memory used (kb): 906380.
Average memory used (kb): N/A
Minor page faults: 161649
Major page faults: 0
Voluntary context switches: 2187