[Wien] lapw1 error
Santhy Jaiker
k_santhy79 at yahoo.co.in
Mon Jul 21 18:45:47 CEST 2008
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 stops. And have message only atest: subscription out of range.
- In case.scf1 doesn't have any message.
- If i run scf with rkmax=7, i run 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
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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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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