[Wien] eigenvectors not generated in output1 after runphonon

[Marco Schowalter]

Dear Chandrika,

I think 5000 seems to be  reasonable for your machine, but I think that 
your NUME is too small. Try to increase it to maybe 2000. And try again.

Good luck

Marco


Chandrika wrote:

> Dear Marco,
> Thanks for the reply!
> I tried with the same rkmax and kpoint you used (3 & 6 respectively). 
> But again lapw stops after lapw0.
> My Wien version is WIEN.05.5.
> There are no other error messages.
> I used NMATMAX= 5000 and NUME = 500.
> It definitely looks like a size problem because the SiC 111 cell with 
> 6 nonequivalent atoms runs okay.
> What values should I give to NMATMAX & NUME?
> I have a 2GB RAM (P IV machine).
> Thank you for your help once again.
> Cheers
> Chandrika
>
> ----- Original Message ----- From: "Marco Schowalter" 
> <schowalter at ifp.uni-bremen.de>
> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> Sent: Wednesday, February 15, 2006 2:28 PM
> Subject: Re: [Wien] eigenvectors not generated in output1 after runphonon
>
>
>> Dear Chandrika,
>>
>> it was not a problem to converge the SCF cycles to a force 
>> convergence below 0.1 without an error message. Of course I used a 
>> low rkmax of 3 and only 6 k-points in the irreducible Brillouin zone 
>> in order to get it rather fast converged. Which Wien version do you 
>> use? Can you find other errormessages? Which value has your NUME and 
>> your NMATMAX ? What system do you use? Does it run on your system for 
>> low rkmax?
>>
>> Cheers
>>
>> Marco
>>
>> Chandrika wrote:
>>
>>> Hello Wien users, I posted the following question to the mailing 
>>> list but did not get any answer. I repeat here with some additional 
>>> information:
>>> I generated a supercell of SiC (2x2x2, 64 atoms) using Phonon and 
>>> successfully ran init_phonon_lapw for it. However,the next stage, 
>>> which is run_phonon stops after lapw0 and the error message reads 
>>> 'error in lapw1'.
>>> I have tried this with a smaller supercell (1x1x1, 8 atoms) keeping 
>>> allother inputs same and could successfully complete run phonon and 
>>> analyse phonon. So why am I having a problem with this larger cell?
>>> I would like to add that the .output1 does not complete with SiC222. 
>>> Eigenvalues are not generated. I tried to post the case_1.output1 
>>> file but it was not accepted by the Wien server.
>>> Your suggestions would be most appreciated. since I have been stuck 
>>> with this for long
>>> Thank you in anticipation
>>> Chandrika
>>>
>>>
>>> ------------------------------------------------------------------------ 
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
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>>>
>>
>>
>> -- 
>> ----------------------------------------------------------
>> Dr. Marco Schowalter
>> Bureau M.4180
>> IFP - University Bremen
>> Otto-Hahn-Allee 1
>> 28359 Bremen
>> GERMANY
>> Tel: ++49 (0)421 218 3566
>> Fax: ++49 (0)421 218 7381
>> Email: schowalter at ifp.uni-bremen.de
>>
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>
>
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-- 
----------------------------------------------------------
Dr. Marco Schowalter
Bureau M.4180
IFP - University Bremen
Otto-Hahn-Allee 1
28359 Bremen
GERMANY
Tel: ++49 (0)421 218 3566
Fax: ++49 (0)421 218 7381
Email: schowalter at ifp.uni-bremen.de

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Please avoid sending me MS-file attachments.
See http://www.gnu.org/philosophy/no-word-attachments.html
Thank you.
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