في السبت، 24 أكتوبر 2020 في 6:34 م تمت كتابة ما يلي بواسطة abderrazek khireddine <aalar...@gmail.com>:
> 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.ma...@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 <aalar...@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.ma...@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 <pbl...@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-boun...@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: bl...@theochem.tuwien.ac.at WIEN2k: >>>>> https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!BQzBiP6pPkTbxtaHuLEDSBKCgcpcHUlq53QdGUE6xtRM8T_Gm4Jv_3_k76H3WqAWJ48Yww$ >>>>> WWW: >>>>> >>>>> https://urldefense.com/v3/__http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------__;!!Dq0X2DkFhyF93HkjWTBQKhk!BQzBiP6pPkTbxtaHuLEDSBKCgcpcHUlq53QdGUE6xtRM8T_Gm4Jv_3_k76H3WqBtIp4-ZQ$ >>>>> >>>>> >>>>> _______________________________________________ >>>>> Wien mailing list >>>>> Wien@zeus.theochem.tuwien.ac.at >>>>> >>>>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BQzBiP6pPkTbxtaHuLEDSBKCgcpcHUlq53QdGUE6xtRM8T_Gm4Jv_3_k76H3WqBl6Rjy9A$ >>>>> SEARCH the MAILING-LIST at: >>>>> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BQzBiP6pPkTbxtaHuLEDSBKCgcpcHUlq53QdGUE6xtRM8T_Gm4Jv_3_k76H3WqBvREhFqA$ >>>>> >>>> _______________________________________________ >>>> Wien mailing list >>>> Wien@zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!HztjqXZLmyjy901cmOle4tRpmlLTprJWuV-4uYr-QYYBOwC7M9SjIQgwEqA5TTE6Pn5R6g$> >>>> SEARCH the MAILING-LIST at: >>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>>> <https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HztjqXZLmyjy901cmOle4tRpmlLTprJWuV-4uYr-QYYBOwC7M9SjIQgwEqA5TTFfpsbGIQ$> >>>> >>> _______________________________________________ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> >>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!HztjqXZLmyjy901cmOle4tRpmlLTprJWuV-4uYr-QYYBOwC7M9SjIQgwEqA5TTE6Pn5R6g$ >>> SEARCH the MAILING-LIST at: >>> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HztjqXZLmyjy901cmOle4tRpmlLTprJWuV-4uYr-QYYBOwC7M9SjIQgwEqA5TTFfpsbGIQ$ >>> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >
Sr2ZnP2.struct
Description: Binary data
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