[Wien] eigenvectors not generated in output1 after runphonon

Thu Feb 23 14:20:05 CET 2006

You really need to do some basic things first before anyone can help you.

a) Did lapw0 run correctly? Have you verified that all the relevant output 
files are correctly being created?
b) Have you checked that all the input files are correct?
c) Have you checked the output files (e.g. case.output1) to see where the 
code stops?
d) Have you tested with debugging options, in particular -traceback, 
and/or with -C and with a lower optimization compilation?
e) Have you run by hand lapw1 -c to see what this gives?

As a general process, you need to track down better where the problem is 
first yourself before asking questions on the list.

On Thu, 23 Feb 2006, Chandrika wrote:

>
> 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
>>>> 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
>> 
>> 
>> 
>> -- 
>> ----------------------------------------------------------
>> 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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