[Wien] eigenvectors not generated in output1 after runphonon

[Chandrika]

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