[Wien] Formation energy of impurity charge states

[Laurence Marks]

I think this conversation has gone in an incorrect direction. What you are
trying to do is align the relative energies/potential as there is an offset
due to subtraction of the mean inner potential (to avoid singularities)
that is different for charged and non-charged cells.

With a pseudo-potential calculation, the electrostatic potential is readily
available so people use it to align.

With an all-electron code the electrostatic potential can be generated, but
there are far easier methods to align! All you need to do is compare the
core energies of atoms well away from the defect. This gives you the
relevant energy axis shift.

Then you have to make whatever correction you trust....which is not a
trivial issue.

On Thu, Apr 11, 2019 at 11:34 AM Marcelo Barbosa <
marcelo.b.barbosa at gmail.com> wrote:

> Thank you very much for your help!
>
> Best regards,
> Marcelo
>
> On 11 Apr 2019, at 16:16, SM Alay-e-Abbas <alayabbas at gmail.com> wrote:
>
> --> Since I need to calculate the electrostatic potential, is following
> method the correct approach? Is it also correct for spin polarized
> calculations?
> *For electrostatic potentials you should be using case.vcoul. I don't
> think that the magnetic order matters here since there is only one output
> for electrostatic potential (*.vcoul). *
>
> --> Create the case.in5 file with the correct plane and number of points
> to be calculated
> *and s**et ny = 1!*
>
> --> Use “x lapw5 -d” to create the file lapw5.def and then change the unit
> 9 from “case.clmval” to “case.vtotal”
> *for electrostatic potentials, it should be case.vcoul*.
>
> --> Run lapw5 and get the values in case.rho
> *The results you should be looking for are in case.rho_onedim*
>
> On Thu, Apr 11, 2019 at 12:09 PM Marcelo Barbosa <
> marcelo.b.barbosa at gmail.com> wrote:
>
>> Dear Alay,
>>
>> Thank you very much for your help!
>>
>> I am able to use your method to select the appropriate plane and the
>> number of points in that plane to be calculated using lapw5.
>> I just not entirely sure that I correctly understood the rest of the
>> procedure by reading the user’s guide.
>>
>> Since I need to calculate the electrostatic potential, is following
>> method the correct approach? Is it also correct for spin polarized
>> calculations?
>>
>> - Create the case.in5 file with the correct plane and number of points to
>> be calculated
>> - Set “iuntits” to ATU in case.in5 to get the values in Ry
>> - Set “cnorm” to VAL in case.in5
>> - Use “x lapw5 -d” to create the file lapw5.def and then change the unit
>> 9 from “case.clmval” to “case.vtotal”
>> - Run lapw5 and get the values in case.rho
>>
>> Best regards,
>> Marcelo
>>
>>
>> On 4 Apr 2019, at 21:30, SM Alay-e-Abbas <alayabbas at gmail.com> wrote:
>>
>> Hello Marcelo,
>>
>> You may do this by selecting an appropriate atom centered plane (with
>> reasonable width) and then setting npy = 1 in case.in5 before running
>> lapw5. See section 8.13.3 of the userguide for more details.
>>
>> Best Regards,
>>
>> Alay
>>
>> On Thu, Apr 4, 2019 at 5:40 PM Marcelo Barbosa <
>> marcelo.b.barbosa at gmail.com> wrote:
>>
>>> Dear Sirs,
>>>
>>> When comparing the formation energies of two charge states of an
>>> impurity in a semiconductor as a function of the Fermi level, it is said
>>> that a correction term must be added to align the electrostatic potential
>>> from the supercell with the impurity (using a position far from the
>>> impurity) and from a supercell of the pure bulk material with the same size
>>> (see e.g. DOI: 10.1063/1.1682673).
>>>
>>> The electrostatic potential is calculated in LAPW0, but how can I find
>>> the value corresponding to a specific position in my supercell?
>>>
>>>
>>> Best regards,
>>> Marcelo
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-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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