[Wien] lapw1 error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Jul 22 07:59:05 CEST 2008
Running out of disk space ????
Check with:
df
Santhy Jaiker schrieb:
> Dear Blaha,
> thanks for your reply.
>
> - Did calcultion with new version WIEN2k_8.2 only
> - The content of lapw1.error
> "Error in LAPW1"
> - If i simply continue withanother run_lapw, it gives same error in the
> first interation itself
> - In case.output1, after few iteration it simply stopped.
> - In case.scf1 doesn't have any message.
> - If i run scf with rkmax=7, it runs smoothly. If rkmax=8.5 or 9, it
> stops in few iteration and show error in lapw1.
>
> I will check NFS, and let you know.
>
> Regards,
> santhy jaiker
>
> */Peter Blaha <pblaha at theochem.tuwien.ac.at>/* wrote:
>
> Looks as if you are using some old WIEN2k version with some problem
> in force-convergence dedection.(atest: Subscript out of range.)
>
> Anyway, this has nothing to do with lapw1 and a possible error there.
>
> What is the content of lapw1.error ?
> What happens, if you simply continue with another run_lapw ??
> I guess it could be due to slow NFS ?
>
> If an error occurs in lapw1, check lapw1.error, case.output1, case.scf1
>
> Santhy Jaiker schrieb:
> > Dear Blaha,
> > I tried with RKmax=8.5. In scf calcultion, after 17th iteration it
> > stopped due to error.
> > I copied the from 14 to 17th iteration. This time additionaly it
> shows
> > that atest:subscription out of range form 15th iteration.
> >
> > in cycle 14 ETEST: .0000450000000000 CTEST: .0008515
> > LAPW0 END
> > LAPW1 END
> > LAPW2 END
> > CORE END
> > MIXER END
> > ec cc and fc_conv 1 1 0
> > in cycle 15 ETEST: .0000295000000000 CTEST: -.0006866
> > LAPW0 END
> > atest: Subscript out of range.
> > atest: Subscript out of range.
> > atest: Subscript out of range.
> > LAPW1 END
> > LAPW2 END
> > CORE END
> > MIXER END
> > ec cc and fc_conv 1 1 0
> > in cycle 16 ETEST: .0000190000000000 CTEST: -.0007273
> > LAPW0 END
> > atest: Subscript out of range.
> > atest: Subscript out of range.
> > atest: Subscript out of range.
> > LAPW1 END
> > LAPW2 END
> > CORE END
> > MIXER END
> > ec cc and fc_conv 1 1 0
> > in cycle 17 ETEST: .0000025000000000 CTEST: -.0007588
> > LAPW0 END
> > atest: Subscript out of range.
> > atest: Subscript out of range.
> > atest: Subscript out of range.
> >
> > > stop error
> >
> > In dayfile, the error is mentioned as " lapw1.def failed."
> > To locate the error, if you want any other file, let me know, i will
> > send in next mail.
> >
> > Thanks in advance.
> > Regards,
> > santhy jaiker
> >
> >
> >
> > */Santhy Jaiker /* wrote:
> >
> > Thanks for the suggestion. I will reduce RKmax.
> > But for getting optimum Rkmax, i used k. point=5000 Gmax=14 RMT=2
> > for Fe and Ti
> >
> > RKmax Energy EFG001 EFG002 EFG003 FGL002 FGL002
> > FGL003
> > 7.0 -27194.945453 -2.38074 -1.69842 -0.22912 3.248
> > 6.496 4.363
> > 7.5 -27195.334269 -2.27106 -1.64080 -0.22460 3.111
> > 6.223 3.118
> > 8.0 -27195.514622 -2.21646 -1.59369 -0.20378 4.292
> > 8.584 1.721
> > 8.5 -27195.591384 -2.24236 -1.62922 -0.20331 5.126
> > 10.253 2.37
> > 9.0 -27195.62386 -2.26456 -1.63898 -0.20396
> > 5.524 11.048 2.08
> > 9.5 -27195.63807 -2.26382 -1.638 -0.203
> > 5.706 11.41 2.195
> >
> > k point=5000 is high. i used it to avoid warning in total energy.
> > Now i will try RKmax=8.5
> >
> > Regards,
> > santhy jaiker
> > */Peter Blaha /* wrote:
> >
> > Your attached output1 file is NOT complete !!
> > It crashed for the 223th k-point.
> >
> > Decrease RKmax.
> >
> >
> >
> >
> > Dear Marks,
> >
> > Thanks for your reply. I applied your suggestion. If i run "x
> > lapw1", without any error it gives case.output1 file. For scf,
> > it gives error in lapw1. i attached case.output1
> > file in zip folder with this mail. I am not able to locate the
> > error in case.output1 file. Any reply about this error will be
> > helpful.
> >
> > Thanks in advance.
> >
> > Regards,
> > santhy jaiker
> >
> >
> >
> > P.Blaha
> >
> --------------------------------------------------------------------------
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> P.Blaha
> --------------------------------------------------------------------------
> 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:
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> Indian Institute of Technology Madras
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