[Wien] {Wien] Fermi levell

[Laurence Marks]

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
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>>>
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