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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