Hi, The strategy to save computational time is to follow these steps: 1) Do the scf calculation with a normal (i.e., not too expensive) k-mesh 2) save_lapw case_normal_kmesh 3) Follow the procedure explained in section "Starting a calculation from another k-mesh" of the user's guide to do just one iteration (with "-i 1") with a large k-mesh to generate the vector files for optical properties. 4) Calculate optical properties with optic, joint, and kram by using "-hf" with optic and joint.
FT On Sunday 2019-08-04 09:32, AJAY SINGH VERMA wrote:
Date: Sun, 4 Aug 2019 09:32:44 From: AJAY SINGH VERMA <ajay_...@hotmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: wien zeus <wien@zeus.theochem.tuwien.ac.at>, "wien-requ...@zeus.theochem.tuwien.ac.at" <wien-requ...@zeus.theochem.tuwien.ac.at> Subject: [Wien] How to calculate Optical properties with hf potential Dear Sir, I want to calculate Optical properties of a semiconducting material by using hf potential. As per the user guide large k-mash is required for optical properties, but if I use large k-mash in hf potential then the calculation becomes too much expansive. Also the file name extension includes 'hf' at the end, hence we get different file after using hf. So what will be the procedure to calculate it? Thanking you! Ajay Singh Verma
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