[Wien] read statement cannot be completed

[Peter Blaha]

Running out of memory would be a guess, but it does not fit with the 
completed output1 file (even without eigenvalues).

Eventually some numerical linear dependency (which should be trapped in 
principle) ?

Ludwig, Christian schrieb:
> 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
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------