[Wien] Formation energy of impurity charge states
Marcelo Barbosa
marcelo.b.barbosa at gmail.com
Fri Apr 12 13:34:29 CEST 2019
Dear Prof Laurence,
First of all, thank you for stepping into the discussion and for clarifying the difference between a pseudo-potential calculation and an all-electron code in this situation.
Can I then use the core energies obtained using for example "grep :1S case.scf”?
By the way, I have another question…
This correction is only needed for a charged cell and, as far as I understood, for the method performed in the case of pseudo-potential calculations the alignment must be done between the charged supercell and a supercell of the same size from the bulk material.
However, for the procedure you described, the core energy difference should be calculated between the charged supercell and the same supercell in the non-charged state, correct?
Best regards,
Marcelo
> On 11 Apr 2019, at 19:19, Laurence Marks <L-marks at northwestern.edu> wrote:
>
> 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 <mailto: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 <mailto: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 set 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 <mailto: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 <mailto: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 <mailto: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 <http://www.numis.northwestern.edu/> ; Corrosion in 4D: MURI4D.numis.northwestern.edu <http://muri4d.numis.northwestern.edu/>
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