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Re: [abinit-forum] Problems decoding ICSD crystal 31860


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  • From: SEDerenzo <sederenzo@lbl.gov>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] Problems decoding ICSD crystal 31860
  • Date: Thu, 17 Nov 2005 06:57:19 -0800

Gian-Marco

Thanks for your workaround. Two things make me uneasy:
(1) Only brvltt 0 works, and not any value between 1 and 9.
(2) abinit still insists that the multiplicity is 2, which is wrong. This necessitates chkprim 0.

Thanks

Stephen






On Nov 17, 2005, at 2:54 AM, Gian-Marco Rignanese wrote:

Dear Stephen,

you simply need to comment "brvltt -1" in your input file and it works fine...

Best regards,

Gian-Marco.

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Stephen E. Derenzo

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Lawrence Berkeley National Laboratory
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