uw-cmg / MAST

MAterials Simulation Toolkit for use with pymatgen
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kpoints errors for HSE06 #474

Open cmgtam opened 7 years ago

cmgtam commented 7 years ago

Jason reported: "the line method of creating the KPOINTS file that works for GGA and LDA will not work for HSE06. There is an error message in VASP doing band structures for HSE06 when a k-point is listed twice in the KPOINTS file."

Currently he has a manual workaround of copying kpoints from the GGA OUTCAR file and removing duplicates.