[Wien] {Wien] Fermi levell

Sat Oct 24 19:42:00 CEST 2020

You need to think what the structure really is, for instance read carefully
the paper you cited where they used a supercell. Be a scientist!

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sat, Oct 24, 2020, 12:35 abderrazek khireddine <aalarrkh at gmail.com>
wrote:

> 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
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>>>>> WWW:
>>>>>
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