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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.
Stephen E. Derenzo
Senior Scientist
Lawrence Berkeley National Laboratory
Mail Stop 55-121
Berkeley, CA 94720
(510) 486-4097 (fax 486-4768)
sederenzo@lbl.gov
http://CFI.LBL.Gov
- Problems decoding ICSD crystal 31860, Stephen Derenzo, 11/15/2005
- Re: [abinit-forum] Problems decoding ICSD crystal 31860, Gian-Marco Rignanese, 11/16/2005
- Re: [abinit-forum] Problems decoding ICSD crystal 31860, Stephen Derenzo, 11/16/2005
- Re: [abinit-forum] Problems decoding ICSD crystal 31860, Razvan Caracas, 11/16/2005
- Re: [abinit-forum] Problems decoding ICSD crystal 31860, Stephen Derenzo, 11/16/2005
- Re: [abinit-forum] Problems decoding ICSD crystal 31860, Katalin Gaal-Nagy, 11/16/2005
- Re: [abinit-forum] Problems decoding ICSD crystal 31860, Gian-Marco Rignanese, 11/16/2005
- Re: [abinit-forum] Problems decoding ICSD crystal 31860, Katalin Gaal-Nagy, 11/16/2005
- Re: [abinit-forum] Problems decoding ICSD crystal 31860, Stephen Derenzo, 11/16/2005
- Re: [abinit-forum] Problems decoding ICSD crystal 31860, Gian-Marco Rignanese, 11/17/2005
- Re: [abinit-forum] Problems decoding ICSD crystal 31860, SEDerenzo, 11/17/2005
- Re: [abinit-forum] Problems decoding ICSD crystal 31860, Gian-Marco Rignanese, 11/17/2005
- Re: [abinit-forum] Problems decoding ICSD crystal 31860, Gian-Marco Rignanese, 11/16/2005
- Re: [abinit-forum] Problems decoding ICSD crystal 31860, Gian-Marco Rignanese, 11/16/2005
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