Which version of WIEN2k are you using? On Friday 2018-02-16 14:31, chin Sabsu wrote:
Date: Fri, 16 Feb 2018 14:31:16 From: chin Sabsu <chinsa...@yahoo.in> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A. Mailing List for WIEN2k Users <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] query for -hf with lapw2 for properties Dear Wien2k Tran Sir and others, Do we need to put -hf switch with "x lapw2" when calculating the optical and doss properties from YS-PBE0? Without -hf I got optical and DOSs without any error but when I use -hf with lapw2 I am getting an error: LAPW1 END LAPW1 END LAPW1 END FERMI - Error LEGAL END TETRA LAPW1 END LAPW1 END LAPW1 END FERMI - Error OPTIC END OPTIC END OPTIC END JOINT DOS END However, properties respective files are generated. Also, I used a 2x2x2 mesh (with 4x4x4 mesh one one scf cycle was taking more than 24 hrs and still not finished) for scf it gave me 3 kpoins in ibz and 8 k-points in fbz file. I did not increase the k-mesh for band structure and optical properties as it takes much time (it is reported in the mailing list by someone that their calculations are taking a week to finish). Thanks for any suggestions! regards Chin S.
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