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[Michel Côté <michel.cote@umontreal.ca>]

Title: Re: [abinit-forum] Piecewise phonon dispersion curve calculations

Dear Joe,

Can you post your complete input file? It looks like there might be an error in the input parameter getwfk. 

Michel

Le 11/04/07 13:23, « jzwanzig@dal.ca » <jzwanzig@dal.ca> a écrit :

> Dear Colleagues, 
>
> I am trying to run essentially the calculation of Response Function Tutorial 2 on a more complex material, to compute the phonon dispersion curves. For a variety of reasons I would prefer not to chain all the calculations one after another into a single run that would take days or weeks, but rather to do each phonon wavevector separately. In my case, obtaining the DDB for each phonon wavevector requires 8 calculations (2 rfdir's for each of 4 different atoms). Running a single one of these works, but chaining them together fails. For example, if I try to do just two of them in one run, with 
>
> ndtset 2
> rfdir1 1 0 0
> rfdir2 0 1 0
> rfphon 1
> rfatpol 1 1
>
> the calculation crashes when it compares the expected hdr_check result with what it reads from disk (WFK from the ground state run); the log file reports "hdr_check: BUG: input fform= 2 differs from disk file fform= 0". 
>
> This behaviour is annoying, is it really a bug? Or am I trying to do something in violation of the code?
>
> Thanks,
> Joe Zwanziger


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  Michel Cote                          tel: +1 (514) 343-5628     
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  Département de physique 
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