[Wien] eigenvectors not generated in output1 after runphonon

[Chandrika]

Thanks to all for their suggestions. Just in case anyone else has the same 
problem I would like to inform that I resolved it by unlimiting stacksize in 
bashrc and x_lapw.
Cheers,
Chandrika

----- Original Message ----- 
From: "Chandrika" <rcais at cal3.vsnl.net.in>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, February 23, 2006 3:48 PM
Subject: Re: [Wien] eigenvectors not generated in output1 after runphonon


>
> Dear Marco,
> I have tried out various options with NUME (1000, 2000, 5000) and with 
> NMATMAX (1000, 5000) and various combinations of these but I get the same 
> problem (lapw stops after lapw0).
> I just noticed that the case_1.day file (from run_phonon)contains the 
> following  message:
> Start (  ) with lapw0 (40/20 to go)
> cycle 1 (  )    (40/20 to go)
>>lapw0
>>lapw1-c  (  )  segmentation fault
>>Stop error
> I would much appreciate any suggestions.
> Thank you in anticipation,
> 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: Thursday, February 16, 2006 3:50 PM
> Subject: Re: [Wien] eigenvectors not generated in output1 after runphonon
>
>
>> 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
>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>>
>>>>
>>>>
>>>> -- 
>>>> ----------------------------------------------------------
>>>> 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
>>>>
>>>> ----------------------------------------------------------
>>>> Please avoid sending me MS-file attachments.
>>>> See http://www.gnu.org/philosophy/no-word-attachments.html
>>>> Thank you.
>>>> ----------------------------------------------------------
>>>>
>>>> _______________________________________________
>>>> Wien mailing list
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>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>>
>>> _______________________________________________
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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
>>
>> ----------------------------------------------------------
>> Please avoid sending me MS-file attachments.
>> See http://www.gnu.org/philosophy/no-word-attachments.html
>> Thank you.
>> ----------------------------------------------------------
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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