[Wien] Fwd: LAPW0 error using mBJ potential

[tran at theochem.tuwien.ac.at]

Hi,

Are the files case.r2v and case.vrespsum ok (are they not
emtpy or do not contain NaN)?

FT

On Friday 2017-04-14 13:44, Marcelo Barbosa wrote:

>Date: Fri, 14 Apr 2017 13:44:03
>From: Marcelo Barbosa <marcelo.b.barbosa at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] Fwd: LAPW0 error using mBJ potential
>
>
>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
>
>
>
>