[Wien] problem with init_phonon_lapw

[Chandrika]

Dear Dr Blaha,
Thank you very much.
I am working with Wien2k_05 (not the latest).
As you said, dstart was taking several hours. I could not complete it with
my 64 atom input file (after  xnn it reduced to 24 atoms) which generated 4
struct files - 3 had 0 symmetry & 1 had 1 symmetry.
I tried with a 1x1x1 (8 atom) supercelland could finish dstart as well as
run_phonon.
I will now try with the latest Wien 05 version.
Thanks once again for your help.
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: Wednesday, August 24, 2005 3:28 PM
Subject: Re: [Wien] problem with init_phonon_lapw


> 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
> --------------------------------------------------------------------------
> 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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