[Wien] Error during mBJ calculation

[tran at theochem.tuwien.ac.at]

Hi,

The value in case.grr is the average of (grad rho)/rho in the unit cell.
Apparently some nonsense large value is obtained. Using a smaller mixing
factor in case.inm (e.g., 0.05) may help.

F. Tran

On Thu, 10 Oct 2013, Dileep Krishnan wrote:

> Dear users and developers,
>
> I am using mBJ calculation for NiCo2O4 with a mixed spinel and inverse spinel structure. The calculation is running fine for more than 20 cycles ( i have tried twice) and the stops with the lapw0 error
>
> "Error in LAPW0  'LAPW0' - case.grr file not present, which is requred for mBJ"
>
> The case.grr file actually is present but without any values but a line of asterics! I tried manually creating .grr file by inputting the grr28 value from the previous cycle. But when i run scf the line of asterics reappears and the program stops. lapw0 runs fine when i type the command 'x lapw0' without running 'lapw0 -grr'. I think 'lapw0 -grr' is writing the line of asterics corrupting the .grr file which lapw0 cannot read. If anyone knows a solution kindly help.
>
> - Dileep Krishnan
>  c/o Dr. Ranjan Datta
>  JNCASR,
>  Jakkur
>  Bangalore, India.
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