[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
>      >
>     --------------------------------------------------------------------------
>      > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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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
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> 
> 
> Research Scholar
> Materials Thermodynamics Lab
> Department of Metallurgical and Materials Engineering
> Indian Institute of Technology Madras
> Chennai - 600 036
> India
> Tel: 91-044-22575763
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