[Wien] error in clm file?

[Michael Gurnett]

yes, must have be a typo before, there are over 1800000 pws. I'm sending my
struct file just in case someone can see a possibility for optimisation
Sorry if messages seem to be out of order. I seem to be experiencing some
type of email lag.

----- Original Message ----- 
From: "Peter Blaha" <pblaha at zeus.theochem.tuwien.ac.at>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, November 25, 2003 10:13 AM
Subject: Re: [Wien] error in clm file?


> > Just read the number of rows under the number of pw rows. This means I
have
> > 1893793 pw's (wow). Don't think I really need that many do I (50 atom
slab
> > geometry). How can I reduce this.
>
> after row 490406 there are about 40000 rows which look like the following
>
>        5   11  -15 0.354950516745E-05-0.260742444091E-08
>
> followed by about 170000 rows with the last two columns zero
>
>       16   38  -54 0.000000000000E+00 0.000000000000E+00
> -----------------------------------------------
>
> In your previous mail you said  you have 40000+170000 rows ~ 210000
>
> Now you have 1 893 793  PWs ???
>
> Anyway, more than 999999 are not possible.
> In addition you must decrease your GMAX.
>
> Do you have any symmetry left ?
>
>
>                                       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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