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

[Peter Blaha]

He was saying that a previous  runsp for this case conveges without problems.

So either the changes in optimize.job were wrong (dstart -up/dn missing?; complex
case, which needs -c ??) or the generated struct files are wrong
(diff the generated and original struct file. Do you have symmetry operations
set to zero ?, .....)

Laurence Marks schrieb:
> 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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>>
>>
> 
> 
> 

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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