[Wien] read statement cannot be completed

[Ludwig, Christian]

I looked again very closely at the output1 file and now I see it. No eigenvalues indeed.

Last week I changed RKM from 7.00 to 4.00 and did successful calculations with varying number of k-points. Why would it crash with to high a RKM value?
In the next couple of days I will gradually increase RKM and see when it starts to crash. Then I could just work with the highest possible value. But I am still interested in the reason for the crash.

Kind regards,
Christian Ludwig


________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at]
Gesendet: Montag, 21. Juli 2008 14:56
An: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] read statement cannot be completed

> a) In the case.output1 I see no difference to any other output1 file. I have attached it. Btw, for now I am only using 1 k-point.
You MUST see a difference !
All other output1 files should have a list of eigenvalues for each k-point.
But your output1 file contains only timing infos, but no eigenvalues.

Make sure your case.in1c file is correct (energy window in last line!)

Try to increase the NUME parameter





> b) I did not modify case.in1c and I have no idea why it uses no local orbitals.
>

> Things that I have tried include:
> increase NMATMAX to 20000 in case it was to low for that many atoms. Did not help.
> calculate a simple Al lattice with many atoms. Still running, but up until now I got no error message.
> calculate with symmetry. Still running and in the long run I want to do it without.
>

--

                                       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/
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien