[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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                                       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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