[Wien] mBJ conflicts with SO?

[Peter Blaha]

Now for the first time youreport some important detail:

case.grr contains only ****

Guess, which step produces this file ??

and check the corresponding output0_grr file.

Apparently it has problems in calculating   grad rho / rho

Maybe the following helps:   Do first a scf calculation with SO in PBE, 
and then switch to mBJ.

Am 14.02.2012 05:05, schrieb bruce.tian:
> Dear Prof. Blaha:
>
> First I did mBJ calculation there are no errors. Then I did SO
> calculation and I got the error:
>
> hup: Command not found.
>   LAPW0 END
>             0  LAPW0-Error. Check file lapw0.error and case.output0*.
> LAPW0 - Error. Check file lapw0.error.
>
>>    stop error
>
> The lapw0.error is as following:
>
> Error in LAPW0
>   'LAPW0'  - case.grr file not present, which is requred for mBJ
>
> When I open case.grr I found there is only a line of stars. At the position after mBJ calculation and before SO calculation there is a number. For GGA+SO calculation there are also
>
> no errors reported. What is the problem.
>
> Thanks!
>
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671