[Wien] {Wien] Fermi levell

[abderrazek khireddine]

This is my case.struct.
but, I don't know how to order the vacancies in a supercell. Please help me.
Sorry, you asked too much.

‫في السبت، 24 أكتوبر 2020 في 2:29 م تمت كتابة ما يلي بواسطة ‪Laurence
Marks‬‏ <‪laurence.marks at gmail.com‬‏>:‬

> I did not see the struct; did you order the vacancies in a supercell? With
> the wrong ordering the results can be different. In addition, don't be
> surprised if Wien2k gives different (better) results than the LMTO code.
>
> _____
> 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
>
> On Sat, Oct 24, 2020, 07:58 abderrazek khireddine <aalarrkh at gmail.com>
> wrote:
>
>> Firstly, thank you for the answer.
>> Secondly, the structure (Sr2ZnP2) is correct, this compound was
>> synthesized by "‏Dereck K Wilson et al" , he said that it is semiconductor
>> with small gap, here is the reference for Wilson's article.
>>
>> https://onlinelibrary.wiley.com/doi/full/10.1002/zaac.201100177
>> <https://urldefense.com/v3/__https://onlinelibrary.wiley.com/doi/full/10.1002/zaac.201100177__;!!Dq0X2DkFhyF93HkjWTBQKhk!HztjqXZLmyjy901cmOle4tRpmlLTprJWuV-4uYr-QYYBOwC7M9SjIQgwEqA5TTF8-u9wKA$>
>> .
>> or
>> https://doi.org/10.1002/zaac.201100177
>> <https://urldefense.com/v3/__https://doi.org/10.1002/zaac.201100177__;!!Dq0X2DkFhyF93HkjWTBQKhk!HztjqXZLmyjy901cmOle4tRpmlLTprJWuV-4uYr-QYYBOwC7M9SjIQgwEqA5TTEWvG4j4A$>
>> .
>>
>> best regardes.
>>
>> في السبت، 24 أكتوبر، 2020 09:34 Laurence Marks <laurence.marks at gmail.com>
>> كتب:
>>
>>> Expanding on Peter's comment, Sr & Zn are simple 2+ valent atoms with no
>>> possibility of anything else. From valence neutrality, Sr2ZnP2 has P in a
>>> 3- valence which is plausible.
>>>
>>> Sr2Zn2P2 has P in a 4- valence state which is unreasonable.
>>>
>>> 99% probability your struct is wrong.
>>>
>>> _____
>>> 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
>>>
>>> On Sat, Oct 24, 2020, 03:25 Peter Blaha <pblaha at theochem.tuwien.ac.at>
>>> wrote:
>>>
>>>> As you can easily see from your scf2 file your calculation gives a
>>>> metal.
>>>>
>>>> I can also see that your stochiometry is Sr2Zn2P2, while on your band
>>>> structure plot you wrote as header Sr2ZnP2 ???
>>>>
>>>> Maybe your struct file is wrong .... ???
>>>>
>>>>
>>>> Am 24.10.2020 um 09:56 schrieb wien-bounces at zeus.theochem.tuwien.ac.at:
>>>>
>>>> --
>>>>
>>>> --------------------------------------------------------------------------
>>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>>> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
>>>> Email: blaha at theochem.tuwien.ac.at    WIEN2k:
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>>>> WWW:
>>>>
>>>> https://urldefense.com/v3/__http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------__;!!Dq0X2DkFhyF93HkjWTBQKhk!BQzBiP6pPkTbxtaHuLEDSBKCgcpcHUlq53QdGUE6xtRM8T_Gm4Jv_3_k76H3WqBtIp4-ZQ$
>>>>
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