[gpaw-users] The ELF function

[Katarzyna Kacprzak]

Yes, I did. The gpw file contains the wavefunctions.

Cheers,
KK
> On Fri, 2010-03-12 at 14:23 +0200, Kacprzak, Katarzyna wrote:
>> Hi,
>>
>> So here what I get when I try to use each command:
>>
>> >> calc = GPAW('Na.gpw')
>> >> atom = calc.get_atoms()
>>
>>  >>>from gpaw.elf import *
>>  >>> elf = ELF(calc)
>>  >>> print elf
>> <gpaw.elf.ELF instance at 0x2c90ae9248>
>>
>>  >>> elf.initialize(calc)
>>  >>> print elf.initialize(calc)
>> None
>>
>>  >>> elf.update(calc.wfs)
>> Traceback (most recent call last):
>>   File "<stdin>", line 1, in ?
>>   File "/v/linux26_x86_64/appl/nano/gpaw/svn//lib/python/gpaw/elf.py",
>> line 103, in update
>>     wfs.add_to_kinetic_density_from_k_point(self.taut_sG[0], kpt)
>>   File "/v/linux26_x86_64/appl/nano/gpaw/svn//lib/python/gpaw/
>> wavefunctions.py", line 1084, in add_to_kinetic_density_from_k_point
>>     raise RuntimeError('Wavefunctions have not been initialized.')
>> RuntimeError: Wavefunctions have not been initialized.
>
> Does the Na.gpw file have the wave functions?  Did you write it with
> calc.write('Na.gpw', mode='all')?
>
> JJ
>
>> It also doesn't change the fact that in the first script I get wrong
>> values (not from 0 to 1, but from 0 to 0.465)
>>
>> Best regards,
>>
>>
>> On Mar 12, 2010, at 11:09 AM, Jens Jørgen Mortensen wrote:
>>
>> > On Thu, 2010-03-11 at 18:24 +0200, Kacprzak, Katarzyna wrote:
>> >> 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)
>> >
>> > In your second script, you left out the two lines:
>> >
>> > elf.initialize(calc)
>> > elf.update(calc.wfs)
>> >
>> > Are they not needed when you restart from a file?
>> >
>> > JJ
>> >
>> >>
>> >> ------------------------------------------------------------------------------
>> >> 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
>> >>
>> >>
>> >>
>> >> _______________________________________________
>> >> gpaw-users mailing list
>> >> gpaw-users at listserv.fysik.dtu.dk
>> >> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>> >
>>
>
>


-- 
PhD student
Department of Physics
Nanoscience Center, University of Jyväskylä
Finland