[Wien] Re: Question about space group?

[mengqiu cai]

Dear Prof. Blaha

     Thank you for  reply.

      I have checked all mail in my mailbox. But I failed to find the mail as you said. Because of the full mailbox, I have not received mail in the last some days. I think I have missed some mail. Please attach the mail and programme for me.

yours

cai 


Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
> I am meeting with a small question about the B1a1 space group. Beacuse the B1a1 space group is not included in the Wien2k_03. I can not generate the equivalent atomic positions based on the corresponding space group of B1a1. I have known the crystal constants (a, b, c, α β γ , and Z=4 ) and all 72 atomic positions of in a conventional cell, but not in the primitive cell. Please tell me how to construct the struct file step by step. If I can select the crystal type of P and input all all 72 atomic positions of in a conventional cell. Then I make init_lapw. I am looking for your letter very much!

WIEN2k supports all 230 spacegroups, but not in all settings. You must
transform this B1a1 setting to another one. There was even arecent posting
in this list about a program which can do that for you.

P.Blaha

 



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