[gpaw-users] The ELF function

[Kacprzak, Katarzyna]

Hi,

I have been trying to analyze some of my results with electron  
localization function. Since the analysis gave strange results, I have  
tried to run this analysis for Na atom. I attached figures with two  
different results for Na.

Thus, one result obtain using this part of code:

------------------------------------------------------------------------------
name = 'Na'
atom = Atoms (read (name +".xyz"))

atom.set_cell([7.92, 7.92, 7.92])
calc = GPAW(h=0.18, nbands=-10, xc='PBE', txt=name+'.out')
atom.set_calculator(calc)
atom.get_potential_energy()

from gpaw.elf import *
elf = ELF(calc)

elf.initialize(calc)
elf.update(calc.wfs)

elf_out = elf.get_electronic_localization_function(gridrefinement=2)
write ('Na.plt', molecule, data=elf_out)

------------------------------------------------------------------------------

and another was obtain, just by restarting gpw file. Thus, with this  
code:

------------------------------------------------------------------------------
from ase import *
from gpaw import *


calc = GPAW('Na.gpw')
atom = calc.get_atoms()

from gpaw.elf import *
elf = ELF(calc)

elf_out = elf.get_electronic_localization_function(gridrefinement=2)
write ('Na_2.plt', atom, data=elf_out)

------------------------------------------------------------------------------
Each of these scripts gave two different results. First one, gave  
values from 0 to 0.456, and the second, gave values from 0 to 1. Even  
though the second gave correct values, plotting them I obtain  
localization far away from the atom... I attached the figure to this  
email. The "A" figure is related to the first case, the "B"- is  
related to the second case. Both of the figures are plotted for  
maximal values (A for 0.456, and B for 1)

I will be grateful for any suggestions how to fix this problem and get  
correct analysis from GPAW.

I have also compared the elf for another system using Octopus, and  
GPAW. And again I obtain two different results (from Octopus results  
are correct).

Best regard,

Katarzyna Kacprzak

katarzyna.a.kacprzak at jyu.fi

PhD student
Nanoscience Center
Univeristy of Jyvaskyla

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