[Wien] Energy in SCF NOT CONVERGED

[Peter Blaha]

It gives this message, because you made an error when editing the 
run_lapw line in optimize.job.

> ERROR: option 0.0001 does not exist !

You have to write:  run_lapw -ec 0.0001; not just: run_lapw 0.0001

In any case, from the output on the screen for ETEST and CTEST  you can 
see that the calculations are VERY WELL converged.

> ec cc and fc_conv 0 1 1
> in cycle 37    ETEST: .0000000100000000   CTEST: 0
> hup: Command not found.
>   LAPW0 END
>   LAPW1 END
>   LAPW2 END
>   CORE  END
>   MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 38    ETEST: .0000000050000000   CTEST: 0
> hup: Command not found.
>   LAPW0 END
>   LAPW1 END
>   LAPW2 END
>   CORE  END
>   MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 39    ETEST: 0   CTEST: 0
> hup: Command not found.
>   LAPW0 END
>   LAPW1 END
>   LAPW2 END
>   CORE  END
>   MIXER END
> ec cc and fc_conv 0 1 1
> in cycle 40    ETEST: 0   CTEST: 0
> hup: Command not found.
>   LAPW0 END
>   LAPW1 END
>   LAPW2 END
>   CORE  END
>   MIXER END
> ec cc and fc_conv 0 1 1
> 
>>   energy in SCF NOT CONVERGED
> 
> Although I have successfully completed volume optimization calculations 
> of the other materials of the same group. But in this, I am getting 
> error msg again and again. Kindly tell me the solution.
> Thanks and Regards
> 
> Sanjay Pachori
> 
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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