[Wien] lapw0 error in vol-opt of spin-polarised hematite

[Laurence Marks]

Please do the following:
1) Do "grep -e :IFFT *.scf0" and keep the result in a file.
2) Change the 3rd line of your case.in0 so it reads
 -1 -1 -1    2.00    min IFFT-parameters, enhancement factor
3) Run lapw0 by itself (i.e. x lapw0 or x lapw0 -p).
4) Again do "grep -e :IFFT *.scf0" and keep the result.
5) If 3) worked (no SIGSEV) please send the results of 1) and 4) then
get on with your calculation.
6) If it did not work, please add "-traceback" to the compilation
options for lapw0, recompile just this program and run it again.
Please send the results of 1), 4) and the output once you have added
-traceback

On Jan 24, 2008 2:12 AM, swati chaudhury <swati at rcais.res.in> wrote:
> Hi Peter and all Wien users,
>         Thanks for your help and sorry for late response. Will you help once
> more please? I want to calculate spin-polarised hematite. Its normal scf is
> o.k. But problem is in volume optimization. I have edited optimization. job
> script- by changing run_lapw to runsp_lapw & uncommented x dstart. d start
> completed nicely. But then I have got error in lapw0 unknown with forrt1:
> severe (174):SIGSEGV, segmentation fault even at 0% volume optimization. I
> can't detect what problem basically is it? Please suggest the remedy. I am
> using ifort 10.0.023 & mkl 9.1.023 and I have performed ulimit stack size
> unlimited.
>         Thanks in advance.
>         Regards.
>          Swati
>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED