[Wien] problem with init_phonon_lapw

[Peter Blaha]

On Tue, 23 Aug 2005, Chandrika wrote:

> Dear Dr Blaha,
> Thank you for the suggestions. I tried to run it without accepting the
> default SGROUP. I gave the following inputs :
> 1) RMT & number range : 1.6 1-64 (I got RMT 1.6 for vol optimisation)
> 2) Reduction in % : 5
> 3) Do you accept these radii : a
> 4) nn specify : 2.1
> 5) saved outputnn file shows 24 atoms instead of 64

Here it seems to me you are using an old WIEN2k version. The proper init_lapw
should ask you here wether you want to accept the struct_nn file and
when you confirm, it should rerun nn (repeat until all errors are gone).

> 6) sgroup asks for editing : How do I change it ? I gave option c
> 7) do you want to use the new structure file : n
> 8) continue with lstart or edit case1.struct_st file : c
> 9) Space group changed to 99 (P 4 m m) from 225 Fm-3m
> 
> I ran the calculations upto dstart but they do not end (it has been running
> for 3 hrs). I am running it on a P IV . Although there are no messages have
> I got the inputs right?

Most likely your struct file still contains 64 individual atoms and only 
ONE symmetryoperation. 
With such low symmetry it is well possible that dstart runs for several
hours. Let it continue.

                                      P.Blaha
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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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