[Wien] Error during mBJ calculation
dileep at jncasr.ac.in
Thu Oct 10 08:22:56 CEST 2013
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
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