[Wien] phonon calculations

[Chandrika]

Thank you Dr Blaha for the suggestion. It worked. The case.struct was not 
present and had got renamed as the gga_8_ form.
Regards,
Chandrika
----- Original Message ----- 
From: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Monday, May 21, 2007 6:13 PM
Subject: Re: [Wien] phonon calculations


> analyze_phonon needs the complete directory structure (case_1,...) and in 
> each
> dir also case_X.struct must be present (and complete !), not just the 
> "saved"
> struct file.
>
> Chandrika schrieb:
>> Hello all,
>> I ran a init_phonon for a graphite structure generated by Phonon
>> software. Then 12 directories were generated.
>> I ran run_lapw for all these cases in differenr machines. I changed the
>> names of the case struct, clmsum and scf files to the gga_8_ etc and
>> brought them in one machine.
>> However, analyse_phonon_lapw gives the message 'rotation not found'. It
>> produces dat & dsy files.but these have only a few lines. the .hff  file
>> is complete but hff_sym and case.out are blank. The finM file is 
>> incorrect.
>> I am using Wien_05.
>> Please help.
>> Thank you in for your time,
>> Chandrika
>>
>>
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>
> -- 
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: 
> http://info.tuwien.ac.at/theochem/
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