[Wien] Fwd: LAPW0 error using mBJ potential

[Marcelo Barbosa]

Dear Sirs,

I did a simulation using a simple cell of Ga2O3 with the PBE functional and then I applied the mBJ potential to get a better band gap and density of states.
This simulation ran without problems.

Then, I simulated a supercell of Ga2O3 with size 1x3x2 and changing one of the Ga atoms by a Cd atom using the PBE functional and it also ran without problems (using RKM = 6 and increasing the k-points until the Energy and EFG were converged enough).
However, when I tried to use the mBJ potential I get the following error:

 LAPW0 END
           0  LAPW0-Error. Check file lapw0.error and case.output0*.
LAPW0 - Error. Check file lapw0.error.
cat: No match.

>   stop error

Looking into the file lapw0.error it says

**  Error in Parallel lapw0
**  lapw0 STOPPED at Mon Apr 10 13:53:09 WEST 2017
**  check ERROR FILES!

The file case.output0_grr seems to be ok (x lapw0 -grr -p runs without any error) but the file case.output0 stops in the part

   XC-potentials inside spheres (XCPOT1)

having nothing else written after that.

Could you help me solve this problem?

The steps I took to do the simulation were:

- Ran a calculation using the PBE functional (run_lapw -p -ec 0.00001)
- init_mbj_lapw
- run_lapw -p -i 1 -NI
- save_lapw -d pbe
- init_mbj_lapw
- run_lapw -p -i 80


Thank you.

Best regards,
Marcelo


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