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Re: [abinit-forum] the space group has not been recognized,a bug?


Chronological Thread 
  • From: xhongjun <xhongjun@mail.ustc.edu.cn>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] the space group has not been recognized,a bug?
  • Date: Mon, 01 Sep 2003 17:07:02 +0800

Dear Xavier and Masayoshi:
I have follow your suggestions.
The result is "
Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic).
".
The result is not anticipated.Can I lower the precision
of the positions of ions and find the space group?
Moreover,abinit find the primitive cell is triclinic,
but not hexagonal.Could you explain it to me?
Thanks a lot.
xianghjun

>Xavier Gonze wrote:
Dear Xhongjun,

Although I have not tried your input file,
I agree with Mikami-san about xred. It might also help to use, in rprim,
sqrt(0.75)
instead of 0.8660254037 , please see
http://www.abinit.org/ABINIT/Infos_v4.1/abinis_help.htm#intro3

Xavier





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