[Wien] problem with running TB-MBJ for band gaps.

[Peter Blaha]

Please follow carefully the instructions in the UG on how to run a mBJ calculation.

You need to have activated   R2V (instead of NR2V) in case.in0 and must also do at least one
PBE run with this option before you switch to mBJ.

Am 19.01.2011 12:20, schrieb yedu kondalu:
> Dear all ..
>
> This is Yedukondalu
>
> I tried to run TB-MBJ code for insulators to get band gap more accurately. But Iam getting the following error, Can u pls correct me ?????
>
> hup: Command not found.
> Invalid null command.
> STOP  LAPW0 END
> Invalid null command.
> At line 1653 of file lapw0.F (unit = 11, file = 'BaF2.r2v')
> Fortran runtime error: Constant string in input format
> (1X," ",I10)
>               ^
>
>  >   stop error
>
> Thank you
>
>
>
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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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