[Wien] SECLR errors (was "about compile)

[Michael Gurnett]

This is why I believe that it could be computer related. Since It know does
it after an complete fresh start with dstart and everything. I trying to see
now if it is a problem with the nfs setup

Michael
----- Original Message ----- 
From: "Peter Blaha" <pblaha at zeus.theochem.tuwien.ac.at>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, January 20, 2004 8:26 AM
Subject: Re: [Wien] SECLR errors (was "about compile)


> > After that first one on the ninth iteration, it has started happening
all
> > the time ie every iteration
>
> After what ?
>
> I thought it is working in a new directory,.... ?
>
> I think I explained before: once you have such a bad density, you cannot
> recover by "clean_lapw" and another run_lapw. You must generate a valid
> density again. Either try it with the density of the 8th iteration (this
> is case.clmsum_old); or you must generate a new density  using dstart.
>
>
>
>                                       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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