[Wien] How to calculate Optical properties with hf potential

[tran at theochem.tuwien.ac.at]

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_phy at hotmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien zeus <wien at zeus.theochem.tuwien.ac.at>,
>    "wien-request at zeus.theochem.tuwien.ac.at"
>    <wien-request at 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
>
>