[Wien] query for -hf with lapw2 for properties

[chin Sabsu]

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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