[Wien] Segmentation fault

[Peter Blaha]

Obviously, right at the beginning there was an error when running   x dstart -super
error: command /opt/Virgin_10.1/dstart dstart.def failed

Most likely, because you copied some files into a new directory, but did not initialize
properly. Maybe you were missing the case.rsp* files, which are created by   x lstart

Of course, with that little info, also other errors are possible (Not enough eigenvalues,
divergence of clmsum,...)

Am 25.01.2011 00:33, schrieb andyalex:
> Hi Wien2k users,
>
> My calculation was crashed when I was calculating the water absorption problem on the TiO2 surface. It is the 10th version of Wien2k. I ran the code in parallel mode via command
> line. Then I got the report said lapw2 crashed with Fermi5 error.
>
> I have checked these files:
>
> The case.dayfile:
> lapw2Q -p (15:00:25) running LAPW2 in parallel mode
> ** LAPW2 crashed!
> 0.346u 0.150s 0:00.48 102.0% 0+0k 0+0io 0pf+0w
> error: command /opt/Virgin_10.1/lapw2Qpara lapw2Q.def failed
>
>  > stop error
> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
> the lapw2.error:
>
> Error in LAPW2
> 'RTBIS' - Root must be bracketed for bisection.
> ** testerror: Error in Parallel LAPW2
>
> xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
> STDOUT file:
> Average Hessian Eigenvalue 140.0 mRyd/au^2, Frequency 308.34 cm-1
> Min & Max of Eigenvalues, mRyd/au^2 15.6 3981.1
> Min & Max frequencies, cm-1 78 7217
> Check .minpair, the estimate, and output in
> /home/tio21/recons4.outputpair
> 2.262u 0.273s 0:01.93 131.0% 0+0k 0+0io 16pf+0w
> Segmentation fault
> 50.443u 0.314s 0:50.78 99.9% 0+0k 0+0io 0pf+0w
> error: command /opt/Virgin_10.1/dstart dstart.def failed
> ec cc and fc_conv 0 0 1
> in cycle 2 ETEST: 0 CTEST: 0
>
> I could not solve this problem by myself. Does anyone know what happened?
>
> thanks,
> Andy
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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